[English] 日本語
Yorodumi
- PDB-6ymt: RNASE 3/1 version1 -

+
Open data


ID or keywords:

Loading...

-
Basic information

Entry
Database: PDB / ID: 6ymt
TitleRNASE 3/1 version1
ComponentsRNase 3/1 version 1
KeywordsHYDROLASE / RNASE 3/1 version1 / PANCREATIC RIBONUCLEASE
Biological speciessynthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.58 Å
AuthorsFernandez-Millan, P. / Prats-Ejarque, G. / Vazquez-Monteagudo, S. / Boix, E.
Funding support Spain, 1items
OrganizationGrant numberCountry
Spanish Ministry of Economy and CompetitivenessSAF2015-66007-P Spain
CitationJournal: Front Mol Biosci / Year: 2022
Title: Exploring the RNase A scaffold to combine catalytic and antimicrobial activities. Structural characterization of RNase 3/1 chimeras.
Authors: Fernandez-Millan, P. / Vazquez-Monteagudo, S. / Boix, E. / Prats-Ejarque, G.
History
DepositionApr 9, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 21, 2021Provider: repository / Type: Initial release
Revision 1.1Mar 29, 2023Group: Database references / Category: citation / citation_author / database_2
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2Feb 7, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

-
Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

-
Assembly

Deposited unit
G: RNase 3/1 version 1
J: RNase 3/1 version 1
C: RNase 3/1 version 1
D: RNase 3/1 version 1
E: RNase 3/1 version 1
F: RNase 3/1 version 1
A: RNase 3/1 version 1
H: RNase 3/1 version 1
I: RNase 3/1 version 1
B: RNase 3/1 version 1
L: RNase 3/1 version 1
K: RNase 3/1 version 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)179,39713
Polymers179,30512
Non-polymers921
Water35,3631963
1
G: RNase 3/1 version 1


Theoretical massNumber of molelcules
Total (without water)14,9421
Polymers14,9421
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
J: RNase 3/1 version 1


Theoretical massNumber of molelcules
Total (without water)14,9421
Polymers14,9421
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: RNase 3/1 version 1


Theoretical massNumber of molelcules
Total (without water)14,9421
Polymers14,9421
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: RNase 3/1 version 1


Theoretical massNumber of molelcules
Total (without water)14,9421
Polymers14,9421
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: RNase 3/1 version 1


Theoretical massNumber of molelcules
Total (without water)14,9421
Polymers14,9421
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: RNase 3/1 version 1


Theoretical massNumber of molelcules
Total (without water)14,9421
Polymers14,9421
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
A: RNase 3/1 version 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)15,0342
Polymers14,9421
Non-polymers921
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
H: RNase 3/1 version 1


Theoretical massNumber of molelcules
Total (without water)14,9421
Polymers14,9421
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
9
I: RNase 3/1 version 1


Theoretical massNumber of molelcules
Total (without water)14,9421
Polymers14,9421
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
10
B: RNase 3/1 version 1


Theoretical massNumber of molelcules
Total (without water)14,9421
Polymers14,9421
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
11
L: RNase 3/1 version 1


Theoretical massNumber of molelcules
Total (without water)14,9421
Polymers14,9421
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
12
K: RNase 3/1 version 1


Theoretical massNumber of molelcules
Total (without water)14,9421
Polymers14,9421
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)106.845, 115.676, 284.742
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number20
Space group name H-MC2221
Space group name HallC2c2
Symmetry operation#1: x,y,z
#2: x,-y,-z
#3: -x,y,-z+1/2
#4: -x,-y,z+1/2
#5: x+1/2,y+1/2,z
#6: x+1/2,-y+1/2,-z
#7: -x+1/2,y+1/2,-z+1/2
#8: -x+1/2,-y+1/2,z+1/2
Components on special symmetry positions
IDModelComponents
11B-64-

GLU

21A-324-

HOH

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
61
71
81
91
101
111
121

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11PROPROPROPRO(chain 'A' and (resid 2 through 3 or resid 5...AG2 - 33 - 4
12PHEPHETHRTHR(chain 'A' and (resid 2 through 3 or resid 5...AG5 - 66 - 7
13ALAALAPHEPHE(chain 'A' and (resid 2 through 3 or resid 5...AG8 - 119 - 12
14GLNGLNASPASP(chain 'A' and (resid 2 through 3 or resid 5...AG14 - 1715 - 18
15ASPASPASPASP(chain 'A' and (resid 2 through 3 or resid 5...AG1920
16PROPROSERSER(chain 'A' and (resid 2 through 3 or resid 5...AG22 - 2423 - 25
17SERSERSERSER(chain 'A' and (resid 2 through 3 or resid 5...AG2627
18TYRTYRTHRTHR(chain 'A' and (resid 2 through 3 or resid 5...AG28 - 3029 - 31
19ALAALAARGARG(chain 'A' and (resid 2 through 3 or resid 5...AG32 - 3433 - 35
110ASNASNARGARG(chain 'A' and (resid 2 through 3 or resid 5...AG37 - 4038 - 41
111CYSCYSPROPRO(chain 'A' and (resid 2 through 3 or resid 5...AG43 - 4544 - 46
112ASNASNASNASN(chain 'A' and (resid 2 through 3 or resid 5...AG4748
113PHEPHELEULEU(chain 'A' and (resid 2 through 3 or resid 5...AG49 - 5450 - 55
114ASPASPGLNGLN(chain 'A' and (resid 2 through 3 or resid 5...AG56 - 5857 - 59
115CYSCYSPHEPHE(chain 'A' and (resid 2 through 3 or resid 5...AG61 - 6262 - 63
116VALVALVALVAL(chain 'A' and (resid 2 through 3 or resid 5...AG6667
117CYSCYSCYSCYS(chain 'A' and (resid 2 through 3 or resid 5...AG6869
118GLYGLYPHEPHE(chain 'A' and (resid 2 through 3 or resid 5...AG73 - 8074 - 81
119HISHISHISHIS(chain 'A' and (resid 2 through 3 or resid 5...AG8384
120THRTHRCYSCYS(chain 'A' and (resid 2 through 3 or resid 5...AG85 - 8786 - 88
121LEULEULEULEU(chain 'A' and (resid 2 through 3 or resid 5...AG8990
122TYRTYRCYSCYS(chain 'A' and (resid 2 through 3 or resid 5...AG95 - 9896 - 99
123TYRTYRTYRTYR(chain 'A' and (resid 2 through 3 or resid 5...AG100101
124THRTHRTHRTHR(chain 'A' and (resid 2 through 3 or resid 5...AG102103
125PROPROPROPRO(chain 'A' and (resid 2 through 3 or resid 5...AG104105
126ILEILEILEILE(chain 'A' and (resid 2 through 3 or resid 5...AG109 - 110110 - 111
127ALAALACYSCYS(chain 'A' and (resid 2 through 3 or resid 5...AG112 - 113113 - 114
128GLYGLYVALVAL(chain 'A' and (resid 2 through 3 or resid 5...AG115 - 121116 - 122
129PHEPHEPHEPHE(chain 'A' and (resid 2 through 3 or resid 5...AG123124
230PROPROPROPRO(chain 'B' and (resid 2 through 3 or resid 5...BJ2 - 33 - 4
231PHEPHETHRTHR(chain 'B' and (resid 2 through 3 or resid 5...BJ5 - 66 - 7
232ALAALAPHEPHE(chain 'B' and (resid 2 through 3 or resid 5...BJ8 - 119 - 12
233GLNGLNASPASP(chain 'B' and (resid 2 through 3 or resid 5...BJ14 - 1715 - 18
234ASPASPASPASP(chain 'B' and (resid 2 through 3 or resid 5...BJ1920
235PROPROSERSER(chain 'B' and (resid 2 through 3 or resid 5...BJ22 - 2423 - 25
236SERSERSERSER(chain 'B' and (resid 2 through 3 or resid 5...BJ2627
237TYRTYRTHRTHR(chain 'B' and (resid 2 through 3 or resid 5...BJ28 - 3029 - 31
238ALAALAARGARG(chain 'B' and (resid 2 through 3 or resid 5...BJ32 - 3433 - 35
239ASNASNARGARG(chain 'B' and (resid 2 through 3 or resid 5...BJ37 - 4038 - 41
240CYSCYSPROPRO(chain 'B' and (resid 2 through 3 or resid 5...BJ43 - 4544 - 46
241ASNASNASNASN(chain 'B' and (resid 2 through 3 or resid 5...BJ4748
242PHEPHELEULEU(chain 'B' and (resid 2 through 3 or resid 5...BJ49 - 5450 - 55
243ASPASPGLNGLN(chain 'B' and (resid 2 through 3 or resid 5...BJ56 - 5857 - 59
244CYSCYSPHEPHE(chain 'B' and (resid 2 through 3 or resid 5...BJ61 - 6262 - 63
245VALVALVALVAL(chain 'B' and (resid 2 through 3 or resid 5...BJ6667
246CYSCYSCYSCYS(chain 'B' and (resid 2 through 3 or resid 5...BJ6869
247GLYGLYPHEPHE(chain 'B' and (resid 2 through 3 or resid 5...BJ73 - 8074 - 81
248HISHISHISHIS(chain 'B' and (resid 2 through 3 or resid 5...BJ8384
249THRTHRCYSCYS(chain 'B' and (resid 2 through 3 or resid 5...BJ85 - 8786 - 88
250LEULEULEULEU(chain 'B' and (resid 2 through 3 or resid 5...BJ8990
251TYRTYRCYSCYS(chain 'B' and (resid 2 through 3 or resid 5...BJ95 - 9896 - 99
252TYRTYRTYRTYR(chain 'B' and (resid 2 through 3 or resid 5...BJ100101
253THRTHRTHRTHR(chain 'B' and (resid 2 through 3 or resid 5...BJ102103
254PROPROPROPRO(chain 'B' and (resid 2 through 3 or resid 5...BJ104105
255ILEILEILEILE(chain 'B' and (resid 2 through 3 or resid 5...BJ109 - 110110 - 111
256ALAALACYSCYS(chain 'B' and (resid 2 through 3 or resid 5...BJ112 - 113113 - 114
257GLYGLYVALVAL(chain 'B' and (resid 2 through 3 or resid 5...BJ115 - 121116 - 122
258PHEPHEPHEPHE(chain 'B' and (resid 2 through 3 or resid 5...BJ123124
359PROPROPROPRO(chain 'C' and (resid 2 through 3 or resid 5...CC2 - 33 - 4
360PHEPHETHRTHR(chain 'C' and (resid 2 through 3 or resid 5...CC5 - 66 - 7
361ALAALAPHEPHE(chain 'C' and (resid 2 through 3 or resid 5...CC8 - 119 - 12
362GLNGLNASPASP(chain 'C' and (resid 2 through 3 or resid 5...CC14 - 1715 - 18
363ASPASPASPASP(chain 'C' and (resid 2 through 3 or resid 5...CC1920
364PROPROSERSER(chain 'C' and (resid 2 through 3 or resid 5...CC22 - 2423 - 25
365SERSERSERSER(chain 'C' and (resid 2 through 3 or resid 5...CC2627
366TYRTYRTHRTHR(chain 'C' and (resid 2 through 3 or resid 5...CC28 - 3029 - 31
367ALAALAARGARG(chain 'C' and (resid 2 through 3 or resid 5...CC32 - 3433 - 35
368ASNASNARGARG(chain 'C' and (resid 2 through 3 or resid 5...CC37 - 4038 - 41
369CYSCYSPROPRO(chain 'C' and (resid 2 through 3 or resid 5...CC43 - 4544 - 46
370ASNASNASNASN(chain 'C' and (resid 2 through 3 or resid 5...CC4748
371PHEPHELEULEU(chain 'C' and (resid 2 through 3 or resid 5...CC49 - 5450 - 55
372ASPASPGLNGLN(chain 'C' and (resid 2 through 3 or resid 5...CC56 - 5857 - 59
373CYSCYSPHEPHE(chain 'C' and (resid 2 through 3 or resid 5...CC61 - 6262 - 63
374VALVALVALVAL(chain 'C' and (resid 2 through 3 or resid 5...CC6667
375CYSCYSCYSCYS(chain 'C' and (resid 2 through 3 or resid 5...CC6869
376GLYGLYPHEPHE(chain 'C' and (resid 2 through 3 or resid 5...CC73 - 8074 - 81
377HISHISHISHIS(chain 'C' and (resid 2 through 3 or resid 5...CC8384
378THRTHRCYSCYS(chain 'C' and (resid 2 through 3 or resid 5...CC85 - 8786 - 88
379LEULEULEULEU(chain 'C' and (resid 2 through 3 or resid 5...CC8990
380TYRTYRCYSCYS(chain 'C' and (resid 2 through 3 or resid 5...CC95 - 9896 - 99
381TYRTYRTYRTYR(chain 'C' and (resid 2 through 3 or resid 5...CC100101
382THRTHRTHRTHR(chain 'C' and (resid 2 through 3 or resid 5...CC102103
383PROPROPROPRO(chain 'C' and (resid 2 through 3 or resid 5...CC104105
384ILEILEILEILE(chain 'C' and (resid 2 through 3 or resid 5...CC109 - 110110 - 111
385ALAALACYSCYS(chain 'C' and (resid 2 through 3 or resid 5...CC112 - 113113 - 114
386GLYGLYVALVAL(chain 'C' and (resid 2 through 3 or resid 5...CC115 - 121116 - 122
387PHEPHEPHEPHE(chain 'C' and (resid 2 through 3 or resid 5...CC123124
488PROPROPROPRO(chain 'D' and (resid 2 through 3 or resid 5...DD2 - 33 - 4
489PHEPHETHRTHR(chain 'D' and (resid 2 through 3 or resid 5...DD5 - 66 - 7
490ALAALAPHEPHE(chain 'D' and (resid 2 through 3 or resid 5...DD8 - 119 - 12
491GLNGLNASPASP(chain 'D' and (resid 2 through 3 or resid 5...DD14 - 1715 - 18
492ASPASPASPASP(chain 'D' and (resid 2 through 3 or resid 5...DD1920
493PROPROSERSER(chain 'D' and (resid 2 through 3 or resid 5...DD22 - 2423 - 25
494SERSERSERSER(chain 'D' and (resid 2 through 3 or resid 5...DD2627
495TYRTYRTHRTHR(chain 'D' and (resid 2 through 3 or resid 5...DD28 - 3029 - 31
496ALAALAARGARG(chain 'D' and (resid 2 through 3 or resid 5...DD32 - 3433 - 35
497ASNASNARGARG(chain 'D' and (resid 2 through 3 or resid 5...DD37 - 4038 - 41
498CYSCYSPROPRO(chain 'D' and (resid 2 through 3 or resid 5...DD43 - 4544 - 46
499ASNASNASNASN(chain 'D' and (resid 2 through 3 or resid 5...DD4748
4100PHEPHELEULEU(chain 'D' and (resid 2 through 3 or resid 5...DD49 - 5450 - 55
4101ASPASPGLNGLN(chain 'D' and (resid 2 through 3 or resid 5...DD56 - 5857 - 59
4102CYSCYSPHEPHE(chain 'D' and (resid 2 through 3 or resid 5...DD61 - 6262 - 63
4103VALVALVALVAL(chain 'D' and (resid 2 through 3 or resid 5...DD6667
4104CYSCYSCYSCYS(chain 'D' and (resid 2 through 3 or resid 5...DD6869
4105GLYGLYPHEPHE(chain 'D' and (resid 2 through 3 or resid 5...DD73 - 8074 - 81
4106HISHISHISHIS(chain 'D' and (resid 2 through 3 or resid 5...DD8384
4107THRTHRCYSCYS(chain 'D' and (resid 2 through 3 or resid 5...DD85 - 8786 - 88
4108LEULEULEULEU(chain 'D' and (resid 2 through 3 or resid 5...DD8990
4109TYRTYRCYSCYS(chain 'D' and (resid 2 through 3 or resid 5...DD95 - 9896 - 99
4110TYRTYRTYRTYR(chain 'D' and (resid 2 through 3 or resid 5...DD100101
4111THRTHRTHRTHR(chain 'D' and (resid 2 through 3 or resid 5...DD102103
4112PROPROPROPRO(chain 'D' and (resid 2 through 3 or resid 5...DD104105
4113ILEILEILEILE(chain 'D' and (resid 2 through 3 or resid 5...DD109 - 110110 - 111
4114ALAALACYSCYS(chain 'D' and (resid 2 through 3 or resid 5...DD112 - 113113 - 114
4115GLYGLYVALVAL(chain 'D' and (resid 2 through 3 or resid 5...DD115 - 121116 - 122
4116PHEPHEPHEPHE(chain 'D' and (resid 2 through 3 or resid 5...DD123124
5117PROPROPROPRO(chain 'E' and (resid 2 through 3 or resid 5...EE2 - 33 - 4
5118PHEPHETHRTHR(chain 'E' and (resid 2 through 3 or resid 5...EE5 - 66 - 7
5119ALAALAPHEPHE(chain 'E' and (resid 2 through 3 or resid 5...EE8 - 119 - 12
5120GLNGLNASPASP(chain 'E' and (resid 2 through 3 or resid 5...EE14 - 1715 - 18
5121ASPASPASPASP(chain 'E' and (resid 2 through 3 or resid 5...EE1920
5122PROPROSERSER(chain 'E' and (resid 2 through 3 or resid 5...EE22 - 2423 - 25
5123SERSERSERSER(chain 'E' and (resid 2 through 3 or resid 5...EE2627
5124TYRTYRTHRTHR(chain 'E' and (resid 2 through 3 or resid 5...EE28 - 3029 - 31
5125ALAALAARGARG(chain 'E' and (resid 2 through 3 or resid 5...EE32 - 3433 - 35
5126ASNASNARGARG(chain 'E' and (resid 2 through 3 or resid 5...EE37 - 4038 - 41
5127CYSCYSPROPRO(chain 'E' and (resid 2 through 3 or resid 5...EE43 - 4544 - 46
5128ASNASNASNASN(chain 'E' and (resid 2 through 3 or resid 5...EE4748
5129PHEPHELEULEU(chain 'E' and (resid 2 through 3 or resid 5...EE49 - 5450 - 55
5130ASPASPGLNGLN(chain 'E' and (resid 2 through 3 or resid 5...EE56 - 5857 - 59
5131CYSCYSPHEPHE(chain 'E' and (resid 2 through 3 or resid 5...EE61 - 6262 - 63
5132VALVALVALVAL(chain 'E' and (resid 2 through 3 or resid 5...EE6667
5133CYSCYSCYSCYS(chain 'E' and (resid 2 through 3 or resid 5...EE6869
5134GLYGLYPHEPHE(chain 'E' and (resid 2 through 3 or resid 5...EE73 - 8074 - 81
5135HISHISHISHIS(chain 'E' and (resid 2 through 3 or resid 5...EE8384
5136THRTHRCYSCYS(chain 'E' and (resid 2 through 3 or resid 5...EE85 - 8786 - 88
5137LEULEULEULEU(chain 'E' and (resid 2 through 3 or resid 5...EE8990
5138TYRTYRCYSCYS(chain 'E' and (resid 2 through 3 or resid 5...EE95 - 9896 - 99
5139TYRTYRTYRTYR(chain 'E' and (resid 2 through 3 or resid 5...EE100101
5140THRTHRTHRTHR(chain 'E' and (resid 2 through 3 or resid 5...EE102103
5141PROPROPROPRO(chain 'E' and (resid 2 through 3 or resid 5...EE104105
5142ILEILEILEILE(chain 'E' and (resid 2 through 3 or resid 5...EE109 - 110110 - 111
5143ALAALACYSCYS(chain 'E' and (resid 2 through 3 or resid 5...EE112 - 113113 - 114
5144GLYGLYVALVAL(chain 'E' and (resid 2 through 3 or resid 5...EE115 - 121116 - 122
5145PHEPHEPHEPHE(chain 'E' and (resid 2 through 3 or resid 5...EE123124
6146PROPROPROPRO(chain 'F' and (resid 2 through 3 or resid 5...FF2 - 33 - 4
6147PHEPHETHRTHR(chain 'F' and (resid 2 through 3 or resid 5...FF5 - 66 - 7
6148ALAALAPHEPHE(chain 'F' and (resid 2 through 3 or resid 5...FF8 - 119 - 12
6149GLNGLNASPASP(chain 'F' and (resid 2 through 3 or resid 5...FF14 - 1715 - 18
6150ASPASPASPASP(chain 'F' and (resid 2 through 3 or resid 5...FF1920
6151PROPROSERSER(chain 'F' and (resid 2 through 3 or resid 5...FF22 - 2423 - 25
6152SERSERSERSER(chain 'F' and (resid 2 through 3 or resid 5...FF2627
6153TYRTYRTHRTHR(chain 'F' and (resid 2 through 3 or resid 5...FF28 - 3029 - 31
6154ALAALAARGARG(chain 'F' and (resid 2 through 3 or resid 5...FF32 - 3433 - 35
6155ASNASNARGARG(chain 'F' and (resid 2 through 3 or resid 5...FF37 - 4038 - 41
6156CYSCYSPROPRO(chain 'F' and (resid 2 through 3 or resid 5...FF43 - 4544 - 46
6157ASNASNASNASN(chain 'F' and (resid 2 through 3 or resid 5...FF4748
6158PHEPHELEULEU(chain 'F' and (resid 2 through 3 or resid 5...FF49 - 5450 - 55
6159ASPASPGLNGLN(chain 'F' and (resid 2 through 3 or resid 5...FF56 - 5857 - 59
6160CYSCYSPHEPHE(chain 'F' and (resid 2 through 3 or resid 5...FF61 - 6262 - 63
6161VALVALVALVAL(chain 'F' and (resid 2 through 3 or resid 5...FF6667
6162CYSCYSCYSCYS(chain 'F' and (resid 2 through 3 or resid 5...FF6869
6163GLYGLYPHEPHE(chain 'F' and (resid 2 through 3 or resid 5...FF73 - 8074 - 81
6164HISHISHISHIS(chain 'F' and (resid 2 through 3 or resid 5...FF8384
6165THRTHRCYSCYS(chain 'F' and (resid 2 through 3 or resid 5...FF85 - 8786 - 88
6166LEULEULEULEU(chain 'F' and (resid 2 through 3 or resid 5...FF8990
6167TYRTYRCYSCYS(chain 'F' and (resid 2 through 3 or resid 5...FF95 - 9896 - 99
6168TYRTYRTYRTYR(chain 'F' and (resid 2 through 3 or resid 5...FF100101
6169THRTHRTHRTHR(chain 'F' and (resid 2 through 3 or resid 5...FF102103
6170PROPROPROPRO(chain 'F' and (resid 2 through 3 or resid 5...FF104105
6171ILEILEILEILE(chain 'F' and (resid 2 through 3 or resid 5...FF109 - 110110 - 111
6172ALAALACYSCYS(chain 'F' and (resid 2 through 3 or resid 5...FF112 - 113113 - 114
6173GLYGLYVALVAL(chain 'F' and (resid 2 through 3 or resid 5...FF115 - 121116 - 122
6174PHEPHEPHEPHE(chain 'F' and (resid 2 through 3 or resid 5...FF123124
7175PROPROPROPRO(chain 'G' and (resid 2 through 3 or resid 5...GA2 - 33 - 4
7176PHEPHETHRTHR(chain 'G' and (resid 2 through 3 or resid 5...GA5 - 66 - 7
7177ALAALAPHEPHE(chain 'G' and (resid 2 through 3 or resid 5...GA8 - 119 - 12
7178GLNGLNASPASP(chain 'G' and (resid 2 through 3 or resid 5...GA14 - 1715 - 18
7179ASPASPASPASP(chain 'G' and (resid 2 through 3 or resid 5...GA1920
7180PROPROSERSER(chain 'G' and (resid 2 through 3 or resid 5...GA22 - 2423 - 25
7181SERSERSERSER(chain 'G' and (resid 2 through 3 or resid 5...GA2627
7182TYRTYRTHRTHR(chain 'G' and (resid 2 through 3 or resid 5...GA28 - 3029 - 31
7183ALAALAARGARG(chain 'G' and (resid 2 through 3 or resid 5...GA32 - 3433 - 35
7184ASNASNARGARG(chain 'G' and (resid 2 through 3 or resid 5...GA37 - 4038 - 41
7185CYSCYSPROPRO(chain 'G' and (resid 2 through 3 or resid 5...GA43 - 4544 - 46
7186ASNASNASNASN(chain 'G' and (resid 2 through 3 or resid 5...GA4748
7187PHEPHELEULEU(chain 'G' and (resid 2 through 3 or resid 5...GA49 - 5450 - 55
7188ASPASPGLNGLN(chain 'G' and (resid 2 through 3 or resid 5...GA56 - 5857 - 59
7189CYSCYSPHEPHE(chain 'G' and (resid 2 through 3 or resid 5...GA61 - 6262 - 63
7190VALVALVALVAL(chain 'G' and (resid 2 through 3 or resid 5...GA6667
7191CYSCYSCYSCYS(chain 'G' and (resid 2 through 3 or resid 5...GA6869
7192GLYGLYPHEPHE(chain 'G' and (resid 2 through 3 or resid 5...GA73 - 8074 - 81
7193HISHISHISHIS(chain 'G' and (resid 2 through 3 or resid 5...GA8384
7194THRTHRCYSCYS(chain 'G' and (resid 2 through 3 or resid 5...GA85 - 8786 - 88
7195LEULEULEULEU(chain 'G' and (resid 2 through 3 or resid 5...GA8990
7196TYRTYRCYSCYS(chain 'G' and (resid 2 through 3 or resid 5...GA95 - 9896 - 99
7197TYRTYRTYRTYR(chain 'G' and (resid 2 through 3 or resid 5...GA100101
7198THRTHRTHRTHR(chain 'G' and (resid 2 through 3 or resid 5...GA102103
7199PROPROPROPRO(chain 'G' and (resid 2 through 3 or resid 5...GA104105
7200ILEILEILEILE(chain 'G' and (resid 2 through 3 or resid 5...GA109 - 110110 - 111
7201ALAALACYSCYS(chain 'G' and (resid 2 through 3 or resid 5...GA112 - 113113 - 114
7202GLYGLYVALVAL(chain 'G' and (resid 2 through 3 or resid 5...GA115 - 121116 - 122
7203PHEPHEPHEPHE(chain 'G' and (resid 2 through 3 or resid 5...GA123124
8204PROPROPROPRO(chain 'H' and (resid 2 through 3 or resid 5...HH2 - 33 - 4
8205PHEPHETHRTHR(chain 'H' and (resid 2 through 3 or resid 5...HH5 - 66 - 7
8206ALAALAPHEPHE(chain 'H' and (resid 2 through 3 or resid 5...HH8 - 119 - 12
8207GLNGLNASPASP(chain 'H' and (resid 2 through 3 or resid 5...HH14 - 1715 - 18
8208ASPASPASPASP(chain 'H' and (resid 2 through 3 or resid 5...HH1920
8209PROPROSERSER(chain 'H' and (resid 2 through 3 or resid 5...HH22 - 2423 - 25
8210SERSERSERSER(chain 'H' and (resid 2 through 3 or resid 5...HH2627
8211TYRTYRTHRTHR(chain 'H' and (resid 2 through 3 or resid 5...HH28 - 3029 - 31
8212ALAALAARGARG(chain 'H' and (resid 2 through 3 or resid 5...HH32 - 3433 - 35
8213ASNASNARGARG(chain 'H' and (resid 2 through 3 or resid 5...HH37 - 4038 - 41
8214CYSCYSPROPRO(chain 'H' and (resid 2 through 3 or resid 5...HH43 - 4544 - 46
8215ASNASNASNASN(chain 'H' and (resid 2 through 3 or resid 5...HH4748
8216PHEPHELEULEU(chain 'H' and (resid 2 through 3 or resid 5...HH49 - 5450 - 55
8217ASPASPGLNGLN(chain 'H' and (resid 2 through 3 or resid 5...HH56 - 5857 - 59
8218CYSCYSPHEPHE(chain 'H' and (resid 2 through 3 or resid 5...HH61 - 6262 - 63
8219VALVALVALVAL(chain 'H' and (resid 2 through 3 or resid 5...HH6667
8220CYSCYSCYSCYS(chain 'H' and (resid 2 through 3 or resid 5...HH6869
8221GLYGLYPHEPHE(chain 'H' and (resid 2 through 3 or resid 5...HH73 - 8074 - 81
8222HISHISHISHIS(chain 'H' and (resid 2 through 3 or resid 5...HH8384
8223THRTHRCYSCYS(chain 'H' and (resid 2 through 3 or resid 5...HH85 - 8786 - 88
8224LEULEULEULEU(chain 'H' and (resid 2 through 3 or resid 5...HH8990
8225TYRTYRCYSCYS(chain 'H' and (resid 2 through 3 or resid 5...HH95 - 9896 - 99
8226TYRTYRTYRTYR(chain 'H' and (resid 2 through 3 or resid 5...HH100101
8227THRTHRTHRTHR(chain 'H' and (resid 2 through 3 or resid 5...HH102103
8228PROPROPROPRO(chain 'H' and (resid 2 through 3 or resid 5...HH104105
8229ILEILEILEILE(chain 'H' and (resid 2 through 3 or resid 5...HH109 - 110110 - 111
8230ALAALACYSCYS(chain 'H' and (resid 2 through 3 or resid 5...HH112 - 113113 - 114
8231GLYGLYVALVAL(chain 'H' and (resid 2 through 3 or resid 5...HH115 - 121116 - 122
8232PHEPHEPHEPHE(chain 'H' and (resid 2 through 3 or resid 5...HH123124
9233PROPROPROPRO(chain 'I' and (resid 2 through 3 or resid 5...II2 - 33 - 4
9234PHEPHETHRTHR(chain 'I' and (resid 2 through 3 or resid 5...II5 - 66 - 7
9235ALAALAPHEPHE(chain 'I' and (resid 2 through 3 or resid 5...II8 - 119 - 12
9236GLNGLNASPASP(chain 'I' and (resid 2 through 3 or resid 5...II14 - 1715 - 18
9237ASPASPASPASP(chain 'I' and (resid 2 through 3 or resid 5...II1920
9238PROPROSERSER(chain 'I' and (resid 2 through 3 or resid 5...II22 - 2423 - 25
9239SERSERSERSER(chain 'I' and (resid 2 through 3 or resid 5...II2627
9240TYRTYRTHRTHR(chain 'I' and (resid 2 through 3 or resid 5...II28 - 3029 - 31
9241ALAALAARGARG(chain 'I' and (resid 2 through 3 or resid 5...II32 - 3433 - 35
9242ASNASNARGARG(chain 'I' and (resid 2 through 3 or resid 5...II37 - 4038 - 41
9243CYSCYSPROPRO(chain 'I' and (resid 2 through 3 or resid 5...II43 - 4544 - 46
9244ASNASNASNASN(chain 'I' and (resid 2 through 3 or resid 5...II4748
9245PHEPHELEULEU(chain 'I' and (resid 2 through 3 or resid 5...II49 - 5450 - 55
9246ASPASPGLNGLN(chain 'I' and (resid 2 through 3 or resid 5...II56 - 5857 - 59
9247CYSCYSPHEPHE(chain 'I' and (resid 2 through 3 or resid 5...II61 - 6262 - 63
9248VALVALVALVAL(chain 'I' and (resid 2 through 3 or resid 5...II6667
9249CYSCYSCYSCYS(chain 'I' and (resid 2 through 3 or resid 5...II6869
9250GLYGLYPHEPHE(chain 'I' and (resid 2 through 3 or resid 5...II73 - 8074 - 81
9251HISHISHISHIS(chain 'I' and (resid 2 through 3 or resid 5...II8384
9252THRTHRCYSCYS(chain 'I' and (resid 2 through 3 or resid 5...II85 - 8786 - 88
9253LEULEULEULEU(chain 'I' and (resid 2 through 3 or resid 5...II8990
9254TYRTYRCYSCYS(chain 'I' and (resid 2 through 3 or resid 5...II95 - 9896 - 99
9255TYRTYRTYRTYR(chain 'I' and (resid 2 through 3 or resid 5...II100101
9256THRTHRTHRTHR(chain 'I' and (resid 2 through 3 or resid 5...II102103
9257PROPROPROPRO(chain 'I' and (resid 2 through 3 or resid 5...II104105
9258ILEILEILEILE(chain 'I' and (resid 2 through 3 or resid 5...II109 - 110110 - 111
9259ALAALACYSCYS(chain 'I' and (resid 2 through 3 or resid 5...II112 - 113113 - 114
9260GLYGLYVALVAL(chain 'I' and (resid 2 through 3 or resid 5...II115 - 121116 - 122
9261PHEPHEPHEPHE(chain 'I' and (resid 2 through 3 or resid 5...II123124
10262PROPROPROPRO(chain 'J' and (resid 2 through 3 or resid 5...JB2 - 33 - 4
10263PHEPHETHRTHR(chain 'J' and (resid 2 through 3 or resid 5...JB5 - 66 - 7
10264ALAALAPHEPHE(chain 'J' and (resid 2 through 3 or resid 5...JB8 - 119 - 12
10265GLNGLNASPASP(chain 'J' and (resid 2 through 3 or resid 5...JB14 - 1715 - 18
10266ASPASPASPASP(chain 'J' and (resid 2 through 3 or resid 5...JB1920
10267PROPROSERSER(chain 'J' and (resid 2 through 3 or resid 5...JB22 - 2423 - 25
10268SERSERSERSER(chain 'J' and (resid 2 through 3 or resid 5...JB2627
10269TYRTYRTHRTHR(chain 'J' and (resid 2 through 3 or resid 5...JB28 - 3029 - 31
10270ALAALAARGARG(chain 'J' and (resid 2 through 3 or resid 5...JB32 - 3433 - 35
10271ASNASNARGARG(chain 'J' and (resid 2 through 3 or resid 5...JB37 - 4038 - 41
10272CYSCYSPROPRO(chain 'J' and (resid 2 through 3 or resid 5...JB43 - 4544 - 46
10273ASNASNASNASN(chain 'J' and (resid 2 through 3 or resid 5...JB4748
10274PHEPHELEULEU(chain 'J' and (resid 2 through 3 or resid 5...JB49 - 5450 - 55
10275ASPASPGLNGLN(chain 'J' and (resid 2 through 3 or resid 5...JB56 - 5857 - 59
10276CYSCYSPHEPHE(chain 'J' and (resid 2 through 3 or resid 5...JB61 - 6262 - 63
10277VALVALVALVAL(chain 'J' and (resid 2 through 3 or resid 5...JB6667
10278CYSCYSCYSCYS(chain 'J' and (resid 2 through 3 or resid 5...JB6869
10279GLYGLYPHEPHE(chain 'J' and (resid 2 through 3 or resid 5...JB73 - 8074 - 81
10280HISHISHISHIS(chain 'J' and (resid 2 through 3 or resid 5...JB8384
10281THRTHRCYSCYS(chain 'J' and (resid 2 through 3 or resid 5...JB85 - 8786 - 88
10282LEULEULEULEU(chain 'J' and (resid 2 through 3 or resid 5...JB8990
10283TYRTYRCYSCYS(chain 'J' and (resid 2 through 3 or resid 5...JB95 - 9896 - 99
10284TYRTYRTYRTYR(chain 'J' and (resid 2 through 3 or resid 5...JB100101
10285THRTHRTHRTHR(chain 'J' and (resid 2 through 3 or resid 5...JB102103
10286PROPROPROPRO(chain 'J' and (resid 2 through 3 or resid 5...JB104105
10287ILEILEILEILE(chain 'J' and (resid 2 through 3 or resid 5...JB109 - 110110 - 111
10288ALAALACYSCYS(chain 'J' and (resid 2 through 3 or resid 5...JB112 - 113113 - 114
10289GLYGLYVALVAL(chain 'J' and (resid 2 through 3 or resid 5...JB115 - 121116 - 122
10290PHEPHEPHEPHE(chain 'J' and (resid 2 through 3 or resid 5...JB123124
11291PROPROPROPRO(chain 'K' and (resid 2 through 3 or resid 5...KL2 - 33 - 4
11292PHEPHETHRTHR(chain 'K' and (resid 2 through 3 or resid 5...KL5 - 66 - 7
11293ALAALAPHEPHE(chain 'K' and (resid 2 through 3 or resid 5...KL8 - 119 - 12
11294GLNGLNASPASP(chain 'K' and (resid 2 through 3 or resid 5...KL14 - 1715 - 18
11295ASPASPASPASP(chain 'K' and (resid 2 through 3 or resid 5...KL1920
11296PROPROSERSER(chain 'K' and (resid 2 through 3 or resid 5...KL22 - 2423 - 25
11297SERSERSERSER(chain 'K' and (resid 2 through 3 or resid 5...KL2627
11298TYRTYRTHRTHR(chain 'K' and (resid 2 through 3 or resid 5...KL28 - 3029 - 31
11299ALAALAARGARG(chain 'K' and (resid 2 through 3 or resid 5...KL32 - 3433 - 35
11300ASNASNARGARG(chain 'K' and (resid 2 through 3 or resid 5...KL37 - 4038 - 41
11301CYSCYSPROPRO(chain 'K' and (resid 2 through 3 or resid 5...KL43 - 4544 - 46
11302ASNASNASNASN(chain 'K' and (resid 2 through 3 or resid 5...KL4748
11303PHEPHELEULEU(chain 'K' and (resid 2 through 3 or resid 5...KL49 - 5450 - 55
11304ASPASPGLNGLN(chain 'K' and (resid 2 through 3 or resid 5...KL56 - 5857 - 59
11305CYSCYSPHEPHE(chain 'K' and (resid 2 through 3 or resid 5...KL61 - 6262 - 63
11306VALVALVALVAL(chain 'K' and (resid 2 through 3 or resid 5...KL6667
11307CYSCYSCYSCYS(chain 'K' and (resid 2 through 3 or resid 5...KL6869
11308GLYGLYPHEPHE(chain 'K' and (resid 2 through 3 or resid 5...KL73 - 8074 - 81
11309HISHISHISHIS(chain 'K' and (resid 2 through 3 or resid 5...KL8384
11310THRTHRCYSCYS(chain 'K' and (resid 2 through 3 or resid 5...KL85 - 8786 - 88
11311LEULEULEULEU(chain 'K' and (resid 2 through 3 or resid 5...KL8990
11312TYRTYRCYSCYS(chain 'K' and (resid 2 through 3 or resid 5...KL95 - 9896 - 99
11313TYRTYRTYRTYR(chain 'K' and (resid 2 through 3 or resid 5...KL100101
11314THRTHRTHRTHR(chain 'K' and (resid 2 through 3 or resid 5...KL102103
11315PROPROPROPRO(chain 'K' and (resid 2 through 3 or resid 5...KL104105
11316ILEILEILEILE(chain 'K' and (resid 2 through 3 or resid 5...KL109 - 110110 - 111
11317ALAALACYSCYS(chain 'K' and (resid 2 through 3 or resid 5...KL112 - 113113 - 114
11318GLYGLYVALVAL(chain 'K' and (resid 2 through 3 or resid 5...KL115 - 121116 - 122
11319PHEPHEPHEPHE(chain 'K' and (resid 2 through 3 or resid 5...KL123124
12320PROPROPROPRO(chain 'L' and (resid 2 through 3 or resid 5...LK2 - 33 - 4
12321PHEPHETHRTHR(chain 'L' and (resid 2 through 3 or resid 5...LK5 - 66 - 7
12322ALAALAPHEPHE(chain 'L' and (resid 2 through 3 or resid 5...LK8 - 119 - 12
12323GLNGLNASPASP(chain 'L' and (resid 2 through 3 or resid 5...LK14 - 1715 - 18
12324ASPASPASPASP(chain 'L' and (resid 2 through 3 or resid 5...LK1920
12325PROPROSERSER(chain 'L' and (resid 2 through 3 or resid 5...LK22 - 2423 - 25
12326SERSERSERSER(chain 'L' and (resid 2 through 3 or resid 5...LK2627
12327TYRTYRTHRTHR(chain 'L' and (resid 2 through 3 or resid 5...LK28 - 3029 - 31
12328ALAALAARGARG(chain 'L' and (resid 2 through 3 or resid 5...LK32 - 3433 - 35
12329ASNASNARGARG(chain 'L' and (resid 2 through 3 or resid 5...LK37 - 4038 - 41
12330CYSCYSPROPRO(chain 'L' and (resid 2 through 3 or resid 5...LK43 - 4544 - 46
12331ASNASNASNASN(chain 'L' and (resid 2 through 3 or resid 5...LK4748
12332PHEPHELEULEU(chain 'L' and (resid 2 through 3 or resid 5...LK49 - 5450 - 55
12333ASPASPGLNGLN(chain 'L' and (resid 2 through 3 or resid 5...LK56 - 5857 - 59
12334CYSCYSPHEPHE(chain 'L' and (resid 2 through 3 or resid 5...LK61 - 6262 - 63
12335VALVALVALVAL(chain 'L' and (resid 2 through 3 or resid 5...LK6667
12336CYSCYSCYSCYS(chain 'L' and (resid 2 through 3 or resid 5...LK6869
12337GLYGLYPHEPHE(chain 'L' and (resid 2 through 3 or resid 5...LK73 - 8074 - 81
12338HISHISHISHIS(chain 'L' and (resid 2 through 3 or resid 5...LK8384
12339THRTHRCYSCYS(chain 'L' and (resid 2 through 3 or resid 5...LK85 - 8786 - 88
12340LEULEULEULEU(chain 'L' and (resid 2 through 3 or resid 5...LK8990
12341TYRTYRCYSCYS(chain 'L' and (resid 2 through 3 or resid 5...LK95 - 9896 - 99
12342TYRTYRTYRTYR(chain 'L' and (resid 2 through 3 or resid 5...LK100101
12343THRTHRTHRTHR(chain 'L' and (resid 2 through 3 or resid 5...LK102103
12344PROPROPROPRO(chain 'L' and (resid 2 through 3 or resid 5...LK104105
12345ILEILEILEILE(chain 'L' and (resid 2 through 3 or resid 5...LK109 - 110110 - 111
12346ALAALACYSCYS(chain 'L' and (resid 2 through 3 or resid 5...LK112 - 113113 - 114
12347GLYGLYVALVAL(chain 'L' and (resid 2 through 3 or resid 5...LK115 - 121116 - 122
12348PHEPHEPHEPHE(chain 'L' and (resid 2 through 3 or resid 5...LK123124

-
Components

#1: Protein
RNase 3/1 version 1


Mass: 14942.065 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli (E. coli)
#2: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1963 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

-
Experimental details

-
Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

-
Sample preparation

CrystalDensity Matthews: 2.48 Å3/Da / Density % sol: 50.43 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / Details: sodium acetate 100 mM pH 4.0 , NaCl 1.5 M

-
Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALBA / Beamline: XALOC / Wavelength: 0.97918 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 24, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 1.58→142.371 Å / Num. obs: 239337 / % possible obs: 99.94 % / Redundancy: 2 % / Biso Wilson estimate: 21.24 Å2 / CC1/2: 0.998 / Net I/σ(I): 13.04
Reflection shellResolution: 1.58→1.636 Å / Redundancy: 2 % / Mean I/σ(I) obs: 1.83 / Num. unique obs: 23748 / CC1/2: 0.611 / % possible all: 99.95

-
Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
PHENIX1.17.1_3660refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Starting model: 1.0E+21 / Resolution: 1.58→71.19 Å / SU ML: 0.1725 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 20.6529
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2033 11869 4.96 %
Rwork0.1784 227442 -
obs0.1797 239311 99.93 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 31.14 Å2
Refinement stepCycle: LAST / Resolution: 1.58→71.19 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12391 0 6 1963 14360
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.009413265
X-RAY DIFFRACTIONf_angle_d1.062818038
X-RAY DIFFRACTIONf_chiral_restr0.07031833
X-RAY DIFFRACTIONf_plane_restr0.00792414
X-RAY DIFFRACTIONf_dihedral_angle_d22.60925055
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.58-1.60.29793610.27437510X-RAY DIFFRACTION99.99
1.6-1.620.31284010.27327513X-RAY DIFFRACTION99.92
1.62-1.640.28223900.26597568X-RAY DIFFRACTION99.95
1.64-1.660.2933780.25177484X-RAY DIFFRACTION99.96
1.66-1.680.26984100.24127572X-RAY DIFFRACTION99.96
1.68-1.70.2344000.22767497X-RAY DIFFRACTION99.95
1.7-1.730.24383430.2257569X-RAY DIFFRACTION99.94
1.73-1.750.27413710.21857626X-RAY DIFFRACTION99.96
1.75-1.780.24183930.22027508X-RAY DIFFRACTION99.9
1.78-1.810.23033960.21727491X-RAY DIFFRACTION99.92
1.81-1.840.25143980.21587553X-RAY DIFFRACTION99.99
1.84-1.870.21764230.19967580X-RAY DIFFRACTION99.94
1.87-1.910.21754060.19147472X-RAY DIFFRACTION99.92
1.91-1.950.23414210.19197506X-RAY DIFFRACTION99.94
1.95-1.990.2213680.1927561X-RAY DIFFRACTION99.95
1.99-2.040.22884000.1927556X-RAY DIFFRACTION100
2.04-2.090.19873920.18157581X-RAY DIFFRACTION99.95
2.09-2.140.20123890.17327563X-RAY DIFFRACTION99.95
2.14-2.210.20094060.18027543X-RAY DIFFRACTION99.96
2.21-2.280.21153780.18637603X-RAY DIFFRACTION99.96
2.28-2.360.22213870.1867602X-RAY DIFFRACTION99.94
2.36-2.450.19713860.18537615X-RAY DIFFRACTION99.96
2.45-2.570.19634180.17937546X-RAY DIFFRACTION99.95
2.57-2.70.21223980.17847614X-RAY DIFFRACTION99.98
2.7-2.870.20964180.17667572X-RAY DIFFRACTION99.94
2.87-3.090.19554130.17157617X-RAY DIFFRACTION99.89
3.09-3.40.18314160.16347663X-RAY DIFFRACTION99.84
3.4-3.90.17474060.14647660X-RAY DIFFRACTION99.96
3.9-4.910.16794040.14217751X-RAY DIFFRACTION99.95
4.91-71.190.1943990.18087946X-RAY DIFFRACTION99.56
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
16.61671094738-1.77624727349-0.02179666449234.44750673990.611210112026.281426949750.3423971116230.552281249287-0.129410738999-0.411517372231-0.3687303176390.459343927552-0.115348038023-0.361554247444-0.05249007184960.3038363070430.0898238757268-0.0458971729750.3222398264990.004643108618990.238513582751.4809418469313.9795056975-30.0830974037
22.60828555418-1.62511803250.6772849440882.419301365240.1818910380821.66406208570.0485513155221-0.0168003894290.01350789746690.0706446992422-0.00864731384710.00578996026999-0.09729959980040.0882037876478-0.0234490585420.148686817902-0.03306591550480.03091261075810.1119001932370.01322976535090.1118872736577.2295492099214.6327814581-16.5833053117
31.9570257326-1.84122220703-0.2698125143382.989621539260.4649083403261.42427586074-0.0297724127540.0555481991926-0.1205550903640.003391535498470.03916498939750.197759108788-0.0327787421301-0.00341808102-0.0404024833690.177298863935-0.02777650365310.005802864008190.1450553945890.01570856173830.1555351232168.14464236348.4937595289-18.277348558
44.84115198091-0.902260125972-0.3127802499265.374754855250.5255058138383.816157615140.01387057528810.485294675705-0.357858918625-0.1750054022230.1706466057970.5699793249210.433189655044-0.3138676412420.05107144936760.232203995788-0.0454235333639-0.0009763517814340.2040325653830.02998581363620.22638556888211.4879082586-5.59250492832-20.6789941432
55.10673767283-6.604383187391.356884071518.56506045002-1.505508645031.041022050850.0705735293173-0.109873996792-0.3177759925880.1158684962770.03398633090230.1387892104130.243735289976-0.0715373778467-0.06328331172620.266663177668-0.006223797717030.02115355362180.1673031148930.00821849378780.1687470230587.653621325657.15061519689-9.88199860491
68.38645695252-5.581058632072.172418170028.04889923663-2.800673887467.16347762333-0.00349074503469-0.551034718646-0.1823020346060.3187838372210.08592596348070.830789053385-0.13527808665-0.574881825134-0.04929930408240.3210572509470.06401204204910.08043306165570.299568544758-0.007328213895670.297958690742-7.4583239854118.926093174-10.701330978
72.75635570598-2.48832958447-1.952571067223.688309113972.707893878533.79951983614-0.159704389259-0.136759279918-0.07915607886970.4407081308890.2121480499550.125352185640.20184238094-0.02846274777230.08224993473570.188079904011-0.03607754911670.04806022178720.1283459550070.02736702905590.1520664654037.329043177184.96798822377-11.8403578247
85.04924548273-2.73485943162-2.343966853844.357976196333.080956122946.941683993460.0747030787642-0.00912383232586-0.240264826105-0.059238682675-0.08035467226820.3240301828780.11961223146-0.5252872592490.01496420973220.148005609372-0.00264870946072-0.007681049170280.2450874961290.007489595446910.1827978495410.90870428632.78985881194-26.6637764853
97.309069962973.39964419572.297018410456.347360759482.562201411166.468703040130.287221826104-0.3702748896530.2913886935240.260157469958-0.2740768123160.0879683990603-0.4502047824290.430836842956-0.01440259336020.252149601951-0.002278828030590.001345775147020.215361146807-0.04179503629340.135179396325-0.22606209854239.0677316335-31.5540359129
101.18628616527-0.435510147975-0.9853609569850.1603370460850.1554280772474.70003283657-0.1114856501380.197832854282-0.4575990032330.2616772535340.0646902954215-0.1549999615570.563716461572-0.3875437795630.0606652590580.3015582329610.005814936689860.01671955585580.192235133749-0.02384719444150.2458987722-5.0395909199820.8917537903-36.9767253842
111.05219987770.551814466772-0.05968969248931.937914901-0.8857266751322.90848173119-0.0646442024801-0.0834886575133-0.0199877003760.3079062691190.061033097254-0.0921331585732-0.0338716437126-0.261812775874-0.03340939698080.1956188396860.0516380481388-0.002207391083650.145013787088-0.01690019620450.168191049302-5.593910807531.1527718644-33.3727864537
123.61729762652-4.04903095118-4.006831027327.156591919711.070027814959.739047567360.250706564502-0.2800081803390.86535627408-0.01116300503190.306649595832-0.497234435202-0.877145937792-0.419246165096-0.2691998759950.1883391703920.0312645217698-0.00139209787380.323345943784-0.07017563445480.326268983763-10.23577794245.6143516252-47.2645393534
130.8061650271790.1545552164420.5054276202754.20717613325-1.474104608544.22874246317-0.059315796995-0.0508747212130.00647343311124-0.2323439348420.1133239032080.1123903496260.270482058928-0.365342110825-0.09759048124630.119064608410.01606294750970.001012431352260.235354847312-0.03326746391740.187934250213-10.578139713530.7410425019-44.3153744285
145.37879809915-0.4174919375140.2163837623243.892812136351.316592120083.96680854835-0.1119321447-0.623731977930.02855570659770.7752557230890.1383809040630.4987896726690.0647917399816-1.44568116024-0.1048880954550.4764831963320.06745052754840.1753562787720.5630137613810.02511412082990.350816656228-15.450278821728.3887774626-19.5514370404
153.66406144391.520857001760.7941452057356.55878422288-1.775765093371.4143475825-0.09492823503630.0782424325032-0.161161352135-0.07120656049980.1173423855720.679217649580.827639613356-1.40399328828-0.08659861807020.236768519043-0.01870733509290.06317162888930.3738281816490.01210262173420.301747897712-15.074841282324.6345261967-36.9414679495
166.090119136585.124372334123.250379180367.841160288161.269932060156.440753101550.0648356143643-0.3001780957130.3361379627530.301044990372-0.107750521180.372701992303-0.189756911243-0.410021727169-0.02235981245630.1759563903310.04870965903480.02071646443190.174724900689-0.03636990188960.165120159733-4.1267385109640.3188990749-43.371525914
179.147705207745.5641467171-4.236553297353.79008799568-3.858031580456.190335210430.177960840003-0.317790718849-0.2807677038570.0505043928358-0.110339630876-0.05641596931680.666424906968-0.254658403582-0.05812124381040.288249685655-0.0211723716246-0.008504703869410.229587701810.02478078140190.171086945328-54.640013445518.3543584581-30.4723244621
188.20339767964-1.653252568862.296784248872.36688654450.326997476117.09648017706-0.101514395505-0.2454869515050.6433525404070.709059375115-0.3237338814850.138455457841-0.8108445360710.3644079063510.3753589854180.337840600879-0.04392822882-0.03571440883510.2161683148980.0437674909730.214857686662-48.951837566837.2129387819-33.5095944429
190.7002051339240.3396520355490.1558828391041.81714670130.7357138084484.32964066166-0.0400425280498-0.05922736889-0.02532566544130.2680308650490.0301040631520.110176562117-0.03759935518690.2427485413880.02256871684120.2036753332210.0355536421345-0.004880826482510.1784881593340.02398427040660.200407193296-49.002453013926.2591669665-32.0145987993
206.34789466667-7.061981779935.27205051189.62052754259-6.254552160574.450103845450.147827475868-0.223569287256-0.592476763-0.03199773218620.06675524833430.242430083030.3840051556870.25934124478-0.1958146016130.2672238113110.0482188196940.01418244950420.3314238657920.06642400253440.343896604748-43.318123727813.7449219936-45.8372702086
211.23064898040.6677320408170.8980312433244.169237951853.451694450357.251700700760.0972748074398-0.0773617110707-0.078766644366-0.0470124905032-0.0198236233781-0.183572862771-0.261596316070.346625189234-0.1264248141450.09133144370180.00743375654614-0.004661273352030.2424224254370.04550325887450.179330988525-42.662806629527.7567434273-40.6392660356
223.084896154112.91198499213-5.191614317283.52057539383-5.20470089038.86304643203-0.223561663291-0.7073685684320.1472293770170.8250003592770.158525070119-0.080155326364-1.066090638831.476155123330.1055113032390.55229131284-0.0115002699397-0.1086440079570.583647559103-0.02426652285160.343528847537-40.912261184628.0072438135-16.5099947831
232.020017077781.21510996606-1.434107235615.17448882486-0.09809985349824.95605374038-0.09298564711750.05573563275150.0629320351891-0.1691871567490.26230069024-0.334590368607-0.4052215832410.566651856568-0.224840497150.1001310403060.0425865627741-0.02806878789970.2305660406370.03376447512320.187753020799-42.782642967627.1584059234-39.1432293354
248.939925514635.454244390944.659619651088.214880680333.981844842745.550730507370.2450626108640.0301223367762-0.3761370609960.3392903865060.0344750261744-0.5029378425670.3312210169230.510819792262-0.2714333318890.1939852609810.0418246856433-0.02055891102630.2619169654350.051416490330.196816310701-51.409898215117.3759202856-40.9872245217
258.15535978245-4.42023929387-3.132181839578.219966393732.101832171947.7524723896-0.147535581234-0.6373575814420.4767914092020.4310172664160.277760916216-0.151525063513-0.2585644238260.019584498423-0.08921020218580.1762742149120.009621819884150.008437473587780.15870613038-0.03354158084770.14105485863-11.8142096166-6.53243722008-43.5038613502
263.45886130759-2.17216073995-0.3795309842586.169215343141.394359070031.463680190040.06043345653790.1685406075890.0646485532213-0.327265495257-0.08975648608930.2842906340080.0297521446013-0.008316920207970.05112119874070.144865764033-0.0140338678543-0.01755179208790.1720361575210.02041886145180.175766838188-16.6255726391-9.32095615833-58.3398476729
272.30091329558-0.09386313264021.339767757752.29392824149-0.956287440653.015402892970.114964225979-0.0151278147810.2473367263170.102461334416-0.1241681503770.1082888363310.03701273834370.0398579298359-0.03056790252730.0937839847375-0.02292403079310.04281164480290.125732701574-0.008777906562850.139248157159-8.15569492657-9.76031971498-52.0220113109
287.428387365052.000695852581.989603262487.969649514331.926079794523.194241543660.440612114358-0.3717178143520.7952512839070.673419060262-0.0527141621912-0.232465532036-0.2830933575880.623453569465-0.5341881195280.246618119345-0.09272705897450.06892158067350.266613901237-0.0589937187680.2876343393796.36197273319-11.9676115326-49.6602803916
297.30548352219-3.03542523603-1.018111112251.640899766851.60476820383.604610614720.114606279060.206448786710.371724568385-0.256196407173-0.132048234379-0.325239619154-0.3671832017350.1516890894280.1078956329820.164454821297-0.00786351235370.0118740998440.1353522055850.02393533846840.159235640249-7.6073818771-7.64602726502-61.0746873415
305.520910311332.21714470004-5.283736640074.73551774948-1.007846863475.978625185060.1223800025250.2490699451322.198038910860.195694502420.2217050944750.845249299871-1.47823332986-0.932884232483-0.459452346570.4959410713860.150105509325-0.02852478125950.4263994263580.0921612583960.680262926707-19.33745061355.45651958903-60.0018232445
315.24868909086-2.177183702612.648629389093.449970821070.08563899149673.931129740770.1845259050360.445407864760.15419999296-0.270056028377-0.140451415477-0.1210704428150.06575796422480.3917540872920.01896662233910.127672761402-0.06069227561210.05287127045160.1273170823890.03175297611350.183607751771-3.94241565247-9.27308907264-57.8671696653
328.81601832393-3.734744754.219751413412.88789150410.4569481584335.86398628907-0.1214452547230.3317931102450.595292309943-0.167237667582-0.217114032224-0.142789768395-0.5572945128350.446372184040.2544856100070.2936526199980.0140637998589-0.01843313039180.19229260286-0.01116262249550.202693175217-2.10667468039-11.2431498393-44.4431944972
333.82464018444-4.916045728024.4582801016.64967431737-4.910138791118.35194647451-0.251257325054-0.347248450794-0.3509691676970.3220635343540.2867403130240.1517896470370.2827196503720.122241060267-0.04462210491810.1886519827840.03295557568760.00265583447080.1886608790790.01742975572870.17948585921911.79550110967.33934022482-47.1004466006
343.74705385219-1.85616826510.6843714953837.60077977622-0.76708036020.1471827228620.1973463795570.4542473609340.033427241997-0.783501010222-0.288366325567-0.258877027083-0.1284450899360.413420027670.09370228204670.2438409525520.02054902898850.001176734448650.2724339138990.01733841036190.17108105124715.609052819717.0462061745-63.8189730039
354.91012041566-3.77979278618-1.179711813813.720307113350.7760626379381.532979394650.1061478728540.0213812505311-0.173350416232-0.0313006319595-0.1106229665740.0756907275848-0.02886879132890.1187371105110.003986938013250.168835401361-0.0284214811573-0.02352481771690.17992992319-0.01762399092860.17141055884812.026094667510.0864540102-56.1290294615
367.690317061441.93669283032-1.639610416332.69223827449-0.6957832717416.632276837170.205394037419-0.174858398486-1.097255143730.8739869649020.06527017620740.5829574923380.85564340365-0.00405685327584-0.1128387814410.344072716993-0.0155035920635-0.06616602876040.215732956841-0.0009494124207440.388414469989-7.232443537839.64393699628-51.2234126571
374.72288137795-2.19459751054-1.435247320622.51240245406-0.6799837890812.190690419460.3030590304050.373624061827-0.0450728613922-0.0865723775877-0.1310794803560.1457808030260.0794805491555-0.0539100943355-0.07415697713340.182266314579-0.00494610126981-0.07181487207320.190953838183-0.05360102728870.1813280562822.3816785662314.7019281764-60.8733542934
385.87564385147-3.023033833185.214278210977.59063419472-1.410909552657.569353188990.5901671677271.03510482747-0.932148807043-0.689168993182-0.3745027166220.05290429585310.252363802820.253957335429-0.1128869765340.309554668030.107485040978-0.02477031193410.348212956777-0.1323690857020.33258952632119.9179616911-3.59760415008-64.3332152419
397.83739371516-3.90367733865-3.227555014983.243894570760.4499673883682.982227065670.3646979102120.79162826436-0.231853955655-0.336704119984-0.3573040277480.2110860993330.0410824617046-0.2235621442670.05291448897550.195336004926-0.00864327609614-0.06917980669720.195503325391-0.06667919343020.2065317499994.8330594908711.4374403484-61.4863788377
408.45472459596-2.78228123437-4.24538648476.53008865119-1.889052212537.94148024385-0.1509661459130.195467103809-0.62308545337-0.2144596121470.1208699735120.2503753249590.57352894765-0.1611201458250.08459219931550.229258630.0130136435563-0.02132006437730.1373893122510.01496894333250.2133815434381.95419721512.2591717632-47.991074871
419.061709850275.50613096353-2.493457626764.1245589987-3.617702886379.12631166605-0.05571729947360.08125675522080.161408911956-0.12168020844-0.0582578423169-0.00165988000266-0.3229139906840.4651716003490.08581601221120.1762428343770.006118316891180.02343594477320.190444889380.002449525580330.171510277024-14.766754353661.6632571791-39.2980037906
421.26219057795-0.898278494563-0.5605625959581.718935952351.139562866325.90084387114-0.03420554237930.06206051419180.01711796932720.0222703142134-0.1398444441650.2717005229650.301128363841-0.2398193628760.1677341202510.154609005746-0.00163199281519-0.005986841251430.168228964418-0.02456953510070.207119239515-28.834867730155.4961198528-42.2400228655
431.972644120910.5664840535210.9912382921952.771026587650.7948739676823.120946305110.0375562802920.1370694750290.14099364905-0.0237890338322-0.0364268738863-0.1327288504810.1304504537880.0689468285442-0.04368544505970.1136456448580.03264338352080.01009853393450.1367623495170.005618944055680.165674310431-20.542220564555.5541791214-35.8360478949
443.64465525512-0.652192825597-0.7883064545377.29785415140.6407348532228.722897534490.127043839877-0.219631775233-0.359364054204-0.143375111623-0.0481833596687-0.9517790537660.4378315519980.96938665422-0.05214498996160.2779401599860.0904365580737-0.02116153046930.238659849269-0.004113708688710.32788163199-13.817856347250.7365959644-22.5866582224
455.98457049864-1.34690362312-4.144787262164.552239726871.178579900547.560646493630.1097172966250.759346346522-0.124926114724-0.5161198786470.0297960060489-0.02366061917390.643072481868-0.213040267655-0.05065991168160.2464106849670.0257326965445-0.0112096013350.243754074204-0.04486057891170.251108701229-24.879040918647.9558721339-46.002838877
466.430119626982.33760726463-1.219779620417.06599122319-2.986386976822.07670442619-0.234122607761-0.154204680404-0.6610646488980.43411895792-0.01441847440970.07971375210461.18609021133-0.3255294209750.09245622697020.2905766048230.000496401242560.006855960991650.209507059598-0.0347158379050.274744729376-28.624977942145.645835242-37.03299916
474.408056625873.34393603065.8661219333.590463863165.810309546649.58878222908-0.2334131519810.174249217727-0.0951583502843-0.4897943558530.333269267577-0.3064745461270.194974179370.472903846021-0.07977099321040.1562400248730.0754111580198-0.007731128549630.154149879233-0.01329390067150.182240912027-15.512120801953.6531544296-26.5971135471
482.698002063025.041970074991.270642670189.767528650211.259960886298.102802568530.01079012629270.414017891321-0.3630400587690.163080152172-0.0153253780451-0.2656536758710.5444676236420.2888343483830.1001931851250.1771912121440.02000973287240.01947054735810.253470741636-0.06484494045190.216375554211-13.332703638859.1001649355-29.0186895947
496.17268703815-2.07323811155-2.56597748782.81168448840.6768056095892.419567425960.09097485609310.06150102858890.1723995628240.0497880048018-0.0277567893773-0.232035471423-0.1004544684810.121806944259-0.0677033011950.131919073229-0.0205020848452-0.03038972838190.219364740513-0.002225705403320.15482884798116.12495017843.3687366101-57.5350766859
501.558210457860.8174558940260.1364013107413.068382708811.019222598411.59500904184-0.02650863685950.114455149852-0.0475207004431-0.08142964344750.0954256487908-0.132353723434-0.08216360123920.231138503403-0.0657085583540.1168504775050.01995244657340.002977422200160.222533640710.01902107354220.11997630778212.164033114441.0016251486-62.9953097281
518.314648120285.7024286886-1.626504307378.13842667347-1.053098156163.672896693350.1925026572760.3824245533770.728294041821-0.1335695666040.06608165182310.0153337525777-0.6930917807460.313997287945-0.206844956170.26304803001-0.05151266007150.05061819577640.2340402057630.03480990410930.24616837018713.669612810355.9549218661-62.3698035735
521.106996373851.1881472521-0.09966153611341.504457272710.4679446111481.333752518590.007133036978220.1662846602550.0950280555678-0.0219908905272-0.07071464207810.0506263331194-0.08681442359970.04336103874270.06276417385470.1482055334040.00520483590104-0.008615224194990.2250866100160.0035962533680.16587287679210.312000550439.2733596838-65.287144057
538.27364861250.2074075809140.7331917232564.06754398522-0.1145339458842.46689499626-0.0640772981393-0.3286073317420.02787296061820.3473615822610.173025493364-0.5220955357240.08086825514640.348131726606-0.05326445141740.1545954914840.0242187748201-0.04338812860.277302718917-0.04089166806510.222996597537-32.098430537420.373505797-80.5930126793
545.92875642333-3.332971734971.440710303823.38471987622-2.044658131542.11083039050.08403782852460.111821714033-0.346505062257-0.1878666339560.07612193944390.2084205268740.2179729964240.00846155605137-0.1486063948130.2156381829730.0110246715595-0.01845610193390.249865184767-0.03592580449710.174540407563-40.3292232879.66754757773-86.6620126106
552.30504063387-1.45952999771-0.167166635053.948921717170.491129222520.89359441349-0.120072200495-0.3690287668850.1035188511710.3592999462160.0989377089802-0.0164373417989-0.01281102146510.1347894242470.02250247871590.152357003771-0.0275433837048-0.003613524816440.2701374860090.006204827976940.119925134102-44.405900892222.9709802241-77.5259234774
564.82123982131-0.839848002814.059200755983.84987274093-3.859050567816.56299605081-0.56597823396-0.993318488817-0.38039061990.6073420439320.5806429960650.146632624569-0.276749290954-0.505335546201-0.2584668751260.2421693849860.02694989759150.03144342639730.3547002808870.04855117681780.22034812316-47.417628600111.6074251986-80.132925009
572.26875633181-1.3778462906-2.4231487167.47189067463-4.4279413319.60422721303-0.416226155094-0.548317533712-0.4535471069350.01587642265620.574843317465-0.4607631860530.438792593182-0.2557602031-0.1970514157920.3155754434970.03567648600950.008584767758470.3366989141120.08212127971830.360904694929-35.5955494303-0.945313394355-77.1328179722
583.16217114022-2.311193999060.8900524584717.43612644062.313681096861.81698206065-0.00580705569554-0.279770700509-0.3675042950370.078216627973-0.1394935492880.6533841858850.0713712942762-0.09577765355150.1393148323930.1449978152-0.01872036496420.03478479973190.2341788113570.04648075153830.12511529195-47.758466185716.3412073158-78.6715510983
597.52214868504-0.6825785289574.796930450198.874769749710.09772926654743.228870427250.182541561488-0.374227413204-0.2333119949090.4394923005220.1189184615280.3745738066120.273697735201-0.032616134305-0.2356365310210.154611801339-0.007916051990150.01424158931130.22523492175-0.003300742832390.177096649959-39.417131434128.2312939148-78.5992975274
605.0714766624-1.755978096710.5602724739732.18708140662-0.4243428396273.61362756301-0.0124162553212-0.0544672947614-0.4079955300910.185233849031-0.0225052018825-0.337389043640.4123151930970.03748482482560.002887034445770.22732580886-0.01290916186810.02406580027930.1011931712610.008846502694060.23205383216214.908295760431.5763240542-8.71081692503
613.876365293031.386954393160.3463777601071.414400260190.08801561182021.322754904380.06506834352770.02446389885270.09772598627150.0403112565651-0.04379691408870.04762425042950.0255244413228-0.125452753035-0.003916248958420.1796921339930.02203379196360.02352886474170.1136499027090.003142117398980.1367649701037.9406791887341.0734454818-12.4174664056
629.241085447410.499263783808-3.404391289957.95667006140.1395676000338.762034974060.101769869455-1.32459672848-0.63075872921.17329318752-0.212142085092-0.269717115880.8572315962770.382388471087-0.06848493765910.469313896178-0.0169857426203-0.0729066572180.39746631930.08857910271240.25999589478923.2983204344.6925585694.11806437605
638.149952370623.006356338592.242801641461.715655661911.239855781270.959262606198-0.0638968138745-0.270145799610.4160346097160.0659669544574-0.02545759542710.218430228093-0.0722818006011-0.07754918968070.09574911931330.2271725617530.01308742569040.03995097242970.134617305817-0.0224425096460.17757442375612.632448688749.451240017-6.08229040333
644.0859830055-2.68705775499-3.245821331562.148197228532.071768466773.01200703510.169991911029-0.440791860824-1.530494809660.284541160933-0.8787851808780.7757456704430.771242371637-0.6685326379010.6530927926360.328601765986-0.05601908517430.01582302009780.393729675599-0.02615699518130.477350617531-6.9033691221533.3854672302-7.75518090621
655.831867307574.255587778683.329298610724.491700085332.640229317952.994303693340.0088219846796-0.572701642481.021721793190.344221555914-0.2347342839280.899399173062-0.253996525465-0.2032759712020.1381260999190.2370482846710.03826771486170.06672805380850.23822449093-0.03659064495830.3187527626571.1485773403948.1579360666-7.69889749852
668.47953187134-2.48574566165-2.96124866082.711598340863.935611438355.77438628786-0.355094611639-0.394129628616-0.3708013208450.5385122463980.1224751605550.1804940266910.1353070422440.1695496614170.1898972102160.220225724408-0.02795521665340.002138436112050.1111894956430.006161320851060.14647151504219.818889215944.7070218808-3.27143593079
674.287879154971.218090443933.027500378694.92300592989-2.351801417424.400316497650.329761314795-1.0573157728-0.3910419103770.648102734741-0.1013401447680.170814000694-0.200575492983-0.345788882872-0.2571388878560.27895184016-0.0527702600820.01409513502020.2706386406810.05277158583830.21291887761920.916354100740.3512570709-2.84256869906
683.63504378811.620627342970.03251040616652.252739635782.959250024415.939705507110.04861794508110.0322124140836-0.52829832479-0.372577115021-0.03374906059480.1001628768610.312790347174-0.01507787269520.03954430288320.2201428577690.00524353369881-0.007118202822940.0932334970866-0.01206992872450.237481192245-17.995370167634.39710448498.74407593241
693.22470995425-0.862845350801-0.1811258081521.1250888524-0.1128379784350.8246588327950.100323355319-0.1195164000040.0302336949775-0.0464164245342-0.0437545029407-0.1044730152510.05092081780680.116115241643-0.03650470080650.234908281055-0.01100871546970.01612951065020.150560292442-0.01966142523230.156149691215-11.113145341842.931630252312.0228423749
707.537098616860.162112513580.01185026250885.365714936520.9408172845616.996061931240.08345061742740.381982082963-0.167799891459-0.425916494619-0.03728619119530.2067681144820.138863686233-0.26248581528-0.007799122830320.2568186712940.01300748026030.001259504348770.1312292491150.03162455260080.132402370234-26.298728525451.64476480891.65923793662
718.71227962382-6.16933465472-1.083446969935.185858412951.900256689342.760998987810.03897369915210.1977902796610.185760234618-0.2255915554290.0310466792451-0.167831692615-0.1089261080170.130381634049-0.09018252435460.258644087381-0.02196345121970.06139669073950.165465490773-0.01847126091690.213748247422-7.9598734467649.02832930218.02706031358
723.154635156231.95095358274-3.357306609173.48572265114-3.740115783814.79003931645-0.0938940041292-0.104395642994-1.760809974110.111215578508-0.458509057159-0.8036581508570.3223618837450.4757858411380.8334232974350.3889500508640.04721856269150.02838003301920.3844227172150.01226943067730.5226888467823.381719692235.85988289446.3386433813
737.75153938783-5.155276579012.243477179887.65910805486-2.083413766873.75052998396-0.01514441379590.0952678883940.945057558562-0.06229554982370.0445618816135-0.873601833451-0.2666512856090.206131906031-0.09328021514610.260111400057-0.03746551652790.06695622482510.189326019669-0.04535278127360.281654246927-5.3486966951551.11251513818.0045593997
741.55738147218-0.209852160119-0.6646426705911.72142571745-1.97594721183.43489764185-0.09351934748840.36996997381-0.128958694143-0.3119306646930.0886004220030.04009539085340.265265663426-0.04582160712830.1014198110410.2404743326560.004092959976890.01891430715490.152474102679-0.03529804005660.187453676648-24.126444942244.85325125563.93866739096
759.208028487354.985397722961.877749297036.476981232433.099454093385.76650628047-0.2642611766980.1032387451890.0938687282864-0.3904743847820.05470755669350.2951636781980.0772051984292-0.3366847530170.1820715558440.2119002536760.0137868601171-0.04583402592230.218865598880.002639381964350.181014057494-39.5620742974-3.22892559515-38.3097834425
761.54579789685-1.34658959851.38519092763.81573763979-1.977242547494.92111707480.02840838840560.408265026998-0.0494533220730.00792754576016-0.341887698307-0.362088798773-0.2470067533960.3096959050620.2327172500490.1392298690060.045456636614-0.002522704021570.2792268224580.006118741885860.189066168804-25.15371387612.90634394246-38.9733711344
772.553637269950.706299743323-1.146057786772.09543402619-0.9637016686062.550289753510.1050696390960.22429138445-0.250232272883-0.0709135031188-0.1835594536320.0245674880169-0.1094415524290.03303858400550.01256471199030.1631362504940.048414003711-0.0292598662850.170019189425-0.03840068177770.179799515955-33.56683983761.99822026029-32.4528738552
785.76512932829-5.948418214345.499829692059.20966877033-5.311797921235.269880111260.2027649714360.1588853481070.67066883339-0.455600247301-0.3256029586910.919192516553-0.282721256347-0.887514556380.3280108076580.3769641354410.116702053633-0.03029474708440.42956112891-0.01391022615480.528389339118-46.45219045426.52237119769-22.0052776834
794.96383223550.835139163669-2.395727279571.19856624812-1.156894129796.848848852560.157847533707-0.1308320843310.1439994257480.0696990570156-0.06322522321320.15079739711-0.3700179435530.141537065373-0.08368882888050.1828687378320.0309814101358-0.01204477939510.0406050863245-0.01745057011460.167719659688-32.75835438267.43289300939-25.8321886394
807.682571268283.056233748454.157050312084.326571014683.455150387763.446463419720.1570622773711.901994837040.260193526385-1.1730511017-0.152901017048-0.133737787028-1.091919657340.007735729315730.03594640492120.5602351226430.07836975571650.01708389484790.7034156765970.1571555661570.31130257816-29.084391073611.8553763102-50.7505001203
815.770098170011.027942919681.955786366354.631701500252.099077169381.51274843952-0.05553533986950.3946882229360.6671422683520.03225720762210.0526156032643-0.0969469298336-1.689158680450.5672335738530.05872303310430.313731636351-0.03632721613110.01238960387870.2199135702110.04015105132410.283582526837-25.848993941512.3818673507-33.3814447312
826.38682060154.215111904851.854093565096.850045232372.888535032445.908439448220.001166488026740.1968724086280.376224790715-0.244810259873-0.09918826451680.512031239858-0.161697810465-0.2957708633830.0496944619950.1466111236750.0537335039127-0.009194800340520.1766123830090.02483101157190.194616735666-41.25851471620.400183812593-26.7136671534
836.46949389956-4.46818105083-2.426879771323.154130748411.34600907412.153030373540.2739336157670.472264366574-0.0474868056757-0.306881665233-0.357821151741-0.4436113168780.09606864363230.3070752174560.1260882093190.2180422281930.02793446799230.002399418397870.2158210849570.0004976416850730.222474584807-6.96520990523-12.8107380047-23.5469793726
842.181626875140.429360401676-0.7904324901882.191000581132.17492481363.0089696912-0.145178270784-0.3257378691-0.09067430076870.3426212392790.0263295146592-0.2248265387350.2194514800220.0303701486739-0.1194101058270.240954070799-0.0100104290036-0.03043025314530.1858015214310.03087449099350.203726581925-16.2930136478-17.4593325234-6.83549073578
851.82167915641-1.462802482990.5811458383393.62747363981-1.578052406872.009284511750.0232206436028-0.0385741006124-0.04647562699430.0380854917084-0.0665179807026-0.199939620320.1295101670810.08585573520530.0278010992110.175991258717-0.0388524919761-0.03878106259720.1375489344640.005312070336550.153634196925-8.93822828448-13.6819673645-14.2532713203
867.284269033421.468632069790.3438084340047.70328408786-1.299805474695.59887810048-0.03420791889270.7439912962050.189204624015-0.02868669277020.316584320845-0.567029643195-0.07620086826840.302554039675-0.3170274626040.170924915711-0.0355825830366-0.004484551268950.172704015699-0.06260169978680.22191368158-14.05028141424.60268679655-17.0093110051
875.340904102-6.493919819-2.214533857837.913751258842.509342609551.690677923070.03563388889820.0648489730597-0.1871485682670.236085536945-0.1170216191480.0223471396645-0.07249231801580.1497487341910.08465513538610.225202883253-0.0451603913046-0.03534161362070.1732044341090.04739050871280.156172733025-10.0863416658-10.1030971314-6.2612793536
887.54354606269-5.62432400444-5.246554376434.309937832213.738279799493.878462454490.4796215420920.1202935631980.15214660668-0.06031147677230.18691165432-0.7353548311050.6678773974731.22424261303-0.7192901255530.3977625966730.0901324490151-0.09515783987060.5214290145570.01977519098270.3007551979574.56216215625-21.461995859-7.73599800542
893.19235292121-3.172516432721.980207922614.74496159537-2.910223659211.89415024795-0.218956961719-0.2366557559990.0904345572950.5405651668920.19113026632-0.128930833475-0.2642139352890.07369524732780.06609440642560.211152965704-0.0336740795863-0.0484929083180.166492310435-0.02411541036440.165332032561-11.2056962436-6.47668819907-8.99633429675
907.39413273804-1.79536030192-3.309802538177.96672612623-2.824580940135.90229620078-0.0863135408594-0.4684555426760.07901031627850.516862636143-0.0541116094105-0.655022784536-0.296640994540.597416412728-0.01663562501960.1626614519840.00181569521352-0.03973021129890.195894206723-0.0006277046803760.189353656604-12.6391509419-3.40895764086-22.4514719339
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'G' and (resid 0 through 6 )
2X-RAY DIFFRACTION2chain 'G' and (resid 7 through 39 )
3X-RAY DIFFRACTION3chain 'G' and (resid 40 through 62 )
4X-RAY DIFFRACTION4chain 'G' and (resid 63 through 81 )
5X-RAY DIFFRACTION5chain 'G' and (resid 82 through 89 )
6X-RAY DIFFRACTION6chain 'G' and (resid 90 through 99 )
7X-RAY DIFFRACTION7chain 'G' and (resid 100 through 114 )
8X-RAY DIFFRACTION8chain 'G' and (resid 115 through 124 )
9X-RAY DIFFRACTION9chain 'J' and (resid 0 through 15 )
10X-RAY DIFFRACTION10chain 'J' and (resid 16 through 27 )
11X-RAY DIFFRACTION11chain 'J' and (resid 28 through 62 )
12X-RAY DIFFRACTION12chain 'J' and (resid 63 through 74 )
13X-RAY DIFFRACTION13chain 'J' and (resid 75 through 89 )
14X-RAY DIFFRACTION14chain 'J' and (resid 90 through 99 )
15X-RAY DIFFRACTION15chain 'J' and (resid 100 through 107 )
16X-RAY DIFFRACTION16chain 'J' and (resid 108 through 125 )
17X-RAY DIFFRACTION17chain 'C' and (resid 0 through 15 )
18X-RAY DIFFRACTION18chain 'C' and (resid 16 through 27 )
19X-RAY DIFFRACTION19chain 'C' and (resid 28 through 62 )
20X-RAY DIFFRACTION20chain 'C' and (resid 63 through 74 )
21X-RAY DIFFRACTION21chain 'C' and (resid 75 through 89 )
22X-RAY DIFFRACTION22chain 'C' and (resid 90 through 99 )
23X-RAY DIFFRACTION23chain 'C' and (resid 100 through 114 )
24X-RAY DIFFRACTION24chain 'C' and (resid 115 through 125 )
25X-RAY DIFFRACTION25chain 'D' and (resid 0 through 15 )
26X-RAY DIFFRACTION26chain 'D' and (resid 16 through 39 )
27X-RAY DIFFRACTION27chain 'D' and (resid 40 through 62 )
28X-RAY DIFFRACTION28chain 'D' and (resid 63 through 81 )
29X-RAY DIFFRACTION29chain 'D' and (resid 82 through 89 )
30X-RAY DIFFRACTION30chain 'D' and (resid 90 through 99 )
31X-RAY DIFFRACTION31chain 'D' and (resid 100 through 114 )
32X-RAY DIFFRACTION32chain 'D' and (resid 115 through 125 )
33X-RAY DIFFRACTION33chain 'E' and (resid 0 through 15 )
34X-RAY DIFFRACTION34chain 'E' and (resid 16 through 27 )
35X-RAY DIFFRACTION35chain 'E' and (resid 28 through 62 )
36X-RAY DIFFRACTION36chain 'E' and (resid 63 through 74 )
37X-RAY DIFFRACTION37chain 'E' and (resid 75 through 89 )
38X-RAY DIFFRACTION38chain 'E' and (resid 90 through 99 )
39X-RAY DIFFRACTION39chain 'E' and (resid 100 through 114 )
40X-RAY DIFFRACTION40chain 'E' and (resid 115 through 125 )
41X-RAY DIFFRACTION41chain 'F' and (resid 0 through 15 )
42X-RAY DIFFRACTION42chain 'F' and (resid 16 through 39 )
43X-RAY DIFFRACTION43chain 'F' and (resid 40 through 62 )
44X-RAY DIFFRACTION44chain 'F' and (resid 63 through 81 )
45X-RAY DIFFRACTION45chain 'F' and (resid 82 through 99 )
46X-RAY DIFFRACTION46chain 'F' and (resid 100 through 107 )
47X-RAY DIFFRACTION47chain 'F' and (resid 108 through 114 )
48X-RAY DIFFRACTION48chain 'F' and (resid 115 through 124 )
49X-RAY DIFFRACTION49chain 'A' and (resid 0 through 27 )
50X-RAY DIFFRACTION50chain 'A' and (resid 28 through 81 )
51X-RAY DIFFRACTION51chain 'A' and (resid 82 through 99 )
52X-RAY DIFFRACTION52chain 'A' and (resid 100 through 127 )
53X-RAY DIFFRACTION53chain 'H' and (resid 0 through 15 )
54X-RAY DIFFRACTION54chain 'H' and (resid 16 through 39 )
55X-RAY DIFFRACTION55chain 'H' and (resid 40 through 81 )
56X-RAY DIFFRACTION56chain 'H' and (resid 82 through 89 )
57X-RAY DIFFRACTION57chain 'H' and (resid 90 through 99 )
58X-RAY DIFFRACTION58chain 'H' and (resid 100 through 114 )
59X-RAY DIFFRACTION59chain 'H' and (resid 115 through 124 )
60X-RAY DIFFRACTION60chain 'I' and (resid 0 through 15 )
61X-RAY DIFFRACTION61chain 'I' and (resid 16 through 62 )
62X-RAY DIFFRACTION62chain 'I' and (resid 63 through 74 )
63X-RAY DIFFRACTION63chain 'I' and (resid 75 through 89 )
64X-RAY DIFFRACTION64chain 'I' and (resid 90 through 99 )
65X-RAY DIFFRACTION65chain 'I' and (resid 100 through 107 )
66X-RAY DIFFRACTION66chain 'I' and (resid 108 through 114 )
67X-RAY DIFFRACTION67chain 'I' and (resid 115 through 127 )
68X-RAY DIFFRACTION68chain 'B' and (resid 0 through 15 )
69X-RAY DIFFRACTION69chain 'B' and (resid 16 through 62 )
70X-RAY DIFFRACTION70chain 'B' and (resid 63 through 81 )
71X-RAY DIFFRACTION71chain 'B' and (resid 82 through 89 )
72X-RAY DIFFRACTION72chain 'B' and (resid 90 through 99 )
73X-RAY DIFFRACTION73chain 'B' and (resid 100 through 107 )
74X-RAY DIFFRACTION74chain 'B' and (resid 108 through 127 )
75X-RAY DIFFRACTION75chain 'L' and (resid 0 through 15 )
76X-RAY DIFFRACTION76chain 'L' and (resid 16 through 39 )
77X-RAY DIFFRACTION77chain 'L' and (resid 40 through 62 )
78X-RAY DIFFRACTION78chain 'L' and (resid 63 through 73 )
79X-RAY DIFFRACTION79chain 'L' and (resid 74 through 89 )
80X-RAY DIFFRACTION80chain 'L' and (resid 90 through 99 )
81X-RAY DIFFRACTION81chain 'L' and (resid 100 through 107 )
82X-RAY DIFFRACTION82chain 'L' and (resid 108 through 124 )
83X-RAY DIFFRACTION83chain 'K' and (resid 0 through 15 )
84X-RAY DIFFRACTION84chain 'K' and (resid 16 through 27 )
85X-RAY DIFFRACTION85chain 'K' and (resid 28 through 62 )
86X-RAY DIFFRACTION86chain 'K' and (resid 63 through 81 )
87X-RAY DIFFRACTION87chain 'K' and (resid 82 through 89 )
88X-RAY DIFFRACTION88chain 'K' and (resid 90 through 99 )
89X-RAY DIFFRACTION89chain 'K' and (resid 100 through 114 )
90X-RAY DIFFRACTION90chain 'K' and (resid 115 through 125 )

+
About Yorodumi

-
News

-
Feb 9, 2022. New format data for meta-information of EMDB entries

New format data for meta-information of EMDB entries

  • Version 3 of the EMDB header file is now the official format.
  • The previous official version 1.9 will be removed from the archive.

Related info.:EMDB header

External links:wwPDB to switch to version 3 of the EMDB data model

-
Aug 12, 2020. Covid-19 info

Covid-19 info

URL: https://pdbj.org/emnavi/covid19.php

New page: Covid-19 featured information page in EM Navigator.

Related info.:Covid-19 info / Mar 5, 2020. Novel coronavirus structure data

+
Mar 5, 2020. Novel coronavirus structure data

Novel coronavirus structure data

Related info.:Yorodumi Speices / Aug 12, 2020. Covid-19 info

External links:COVID-19 featured content - PDBj / Molecule of the Month (242):Coronavirus Proteases

+
Jan 31, 2019. EMDB accession codes are about to change! (news from PDBe EMDB page)

EMDB accession codes are about to change! (news from PDBe EMDB page)

  • The allocation of 4 digits for EMDB accession codes will soon come to an end. Whilst these codes will remain in use, new EMDB accession codes will include an additional digit and will expand incrementally as the available range of codes is exhausted. The current 4-digit format prefixed with “EMD-” (i.e. EMD-XXXX) will advance to a 5-digit format (i.e. EMD-XXXXX), and so on. It is currently estimated that the 4-digit codes will be depleted around Spring 2019, at which point the 5-digit format will come into force.
  • The EM Navigator/Yorodumi systems omit the EMD- prefix.

Related info.:Q: What is EMD? / ID/Accession-code notation in Yorodumi/EM Navigator

External links:EMDB Accession Codes are Changing Soon! / Contact to PDBj

+
Jul 12, 2017. Major update of PDB

Major update of PDB

  • wwPDB released updated PDB data conforming to the new PDBx/mmCIF dictionary.
  • This is a major update changing the version number from 4 to 5, and with Remediation, in which all the entries are updated.
  • In this update, many items about electron microscopy experimental information are reorganized (e.g. em_software).
  • Now, EM Navigator and Yorodumi are based on the updated data.

External links:wwPDB Remediation / Enriched Model Files Conforming to OneDep Data Standards Now Available in the PDB FTP Archive

-
Yorodumi

Thousand views of thousand structures

  • Yorodumi is a browser for structure data from EMDB, PDB, SASBDB, etc.
  • This page is also the successor to EM Navigator detail page, and also detail information page/front-end page for Omokage search.
  • The word "yorodu" (or yorozu) is an old Japanese word meaning "ten thousand". "mi" (miru) is to see.

Related info.:EMDB / PDB / SASBDB / Comparison of 3 databanks / Yorodumi Search / Aug 31, 2016. New EM Navigator & Yorodumi / Yorodumi Papers / Jmol/JSmol / Function and homology information / Changes in new EM Navigator and Yorodumi

Read more