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- PDB-6et2: Crystal structure of PqsBC (C129A) mutant from Pseudomonas aerugi... -

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Basic information

Entry
Database: PDB / ID: 6et2
TitleCrystal structure of PqsBC (C129A) mutant from Pseudomonas aeruginosa (crystal form 3)
Components
  • PqsB
  • PqsC
KeywordsTRANSFERASE / Pseudomonas Quinolone Signal / FabH / HHQ
Function / homology
Function and homology information


2-heptyl-4(1H)-quinolone synthase / secondary metabolite biosynthetic process / acyltransferase activity / 3-oxoacyl-[acyl-carrier-protein] synthase activity / fatty acid biosynthetic process / cytoplasm
Similarity search - Function
3-Oxoacyl-[acyl-carrier-protein (ACP)] synthase III / 3-Oxoacyl-[acyl-carrier-protein (ACP)] synthase III / 3-Oxoacyl-[acyl-carrier-protein (ACP)] synthase III, C-terminal / 3-Oxoacyl-[acyl-carrier-protein (ACP)] synthase III C terminal / Thiolase/Chalcone synthase / Peroxisomal Thiolase; Chain A, domain 1 / Thiolase-like / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
2-heptyl-4(1H)-quinolone synthase subunit PqsC / 2-heptyl-4(1H)-quinolone synthase subunit PqsB
Similarity search - Component
Biological speciesPseudomonas aeruginosa PAO1 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.6 Å
AuthorsWitzgall, F. / Blankenfeldt, W.
CitationJournal: Chembiochem / Year: 2018
Title: The Alkylquinolone Repertoire of Pseudomonas aeruginosa is Linked to Structural Flexibility of the FabH-like 2-Heptyl-3-hydroxy-4(1H)-quinolone (PQS) Biosynthesis Enzyme PqsBC.
Authors: Witzgall, F. / Depke, T. / Hoffmann, M. / Empting, M. / Bronstrup, M. / Muller, R. / Blankenfeldt, W.
History
DepositionOct 25, 2017Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 4, 2018Provider: repository / Type: Initial release
Revision 1.1Oct 24, 2018Group: Data collection / Database references / Category: citation
Item: _citation.journal_id_ISSN / _citation.journal_volume ..._citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.2Jan 17, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: PqsC
B: PqsB
C: PqsC
D: PqsB
E: PqsC
F: PqsB
G: PqsC
H: PqsB
I: PqsC
J: PqsB
K: PqsC
L: PqsB
M: PqsC
N: PqsB
O: PqsC
P: PqsB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)568,50224
Polymers566,82816
Non-polymers1,6748
Water14,862825
1
A: PqsC
B: PqsB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,0633
Polymers70,8542
Non-polymers2091
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5060 Å2
ΔGint-21 kcal/mol
Surface area22770 Å2
MethodPISA
2
C: PqsC
D: PqsB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,0633
Polymers70,8542
Non-polymers2091
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5040 Å2
ΔGint-22 kcal/mol
Surface area22490 Å2
MethodPISA
3
E: PqsC
F: PqsB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,0633
Polymers70,8542
Non-polymers2091
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5000 Å2
ΔGint-20 kcal/mol
Surface area22480 Å2
MethodPISA
4
G: PqsC
H: PqsB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,0633
Polymers70,8542
Non-polymers2091
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4970 Å2
ΔGint-21 kcal/mol
Surface area22550 Å2
MethodPISA
5
I: PqsC
J: PqsB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,0633
Polymers70,8542
Non-polymers2091
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4960 Å2
ΔGint-22 kcal/mol
Surface area22360 Å2
MethodPISA
6
K: PqsC
L: PqsB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,0633
Polymers70,8542
Non-polymers2091
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5040 Å2
ΔGint-21 kcal/mol
Surface area22560 Å2
MethodPISA
7
M: PqsC
N: PqsB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,0633
Polymers70,8542
Non-polymers2091
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5020 Å2
ΔGint-22 kcal/mol
Surface area22880 Å2
MethodPISA
8
O: PqsC
P: PqsB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,0633
Polymers70,8542
Non-polymers2091
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4990 Å2
ΔGint-22 kcal/mol
Surface area22620 Å2
MethodPISA
Unit cell
Length a, b, c (Å)121.429, 170.179, 148.385
Angle α, β, γ (deg.)90.000, 100.970, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain B and (resid 1 through 30 or (resid 31...
21(chain D and (resid 1 through 30 or (resid 31...
31(chain F and (resid 1 through 30 or (resid 31...
41(chain H and (resid 1 through 51 or (resid 52...
51(chain J and (resid 1 through 30 or (resid 31...
61(chain L and (resid 1 through 30 or (resid 31...
71(chain N and (resid 1 through 30 or (resid 31...
81(chain P and (resid 1 through 30 or (resid 31...
12(chain A and (resid -5 through -3 or (resid -2...
22(chain C and (resid -5 through -1 or resid 1...
32(chain E and (resid -5 through -3 or (resid -2...
42(chain G and (resid -5 through -3 or (resid -2...
52(chain I and (resid -5 through -3 or (resid -2...
62(chain K and (resid -5 through -3 or (resid -2...
72(chain M and (resid -5 through -3 or (resid -2...
82(chain O and (resid -5 through -3 or (resid -2...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111METMETGLYGLY(chain B and (resid 1 through 30 or (resid 31...BB1 - 301 - 30
121ASPASPASPASP(chain B and (resid 1 through 30 or (resid 31...BB3131
131METMETGLUGLU(chain B and (resid 1 through 30 or (resid 31...BB1 - 2801 - 280
141METMETGLUGLU(chain B and (resid 1 through 30 or (resid 31...BB1 - 2801 - 280
151METMETGLUGLU(chain B and (resid 1 through 30 or (resid 31...BB1 - 2801 - 280
161METMETGLUGLU(chain B and (resid 1 through 30 or (resid 31...BB1 - 2801 - 280
211METMETGLYGLY(chain D and (resid 1 through 30 or (resid 31...DD1 - 301 - 30
221ASPASPASPASP(chain D and (resid 1 through 30 or (resid 31...DD3131
231METMETGLYGLY(chain D and (resid 1 through 30 or (resid 31...DD1 - 2791 - 279
241METMETGLYGLY(chain D and (resid 1 through 30 or (resid 31...DD1 - 2791 - 279
251METMETGLYGLY(chain D and (resid 1 through 30 or (resid 31...DD1 - 2791 - 279
261METMETGLYGLY(chain D and (resid 1 through 30 or (resid 31...DD1 - 2791 - 279
311METMETGLYGLY(chain F and (resid 1 through 30 or (resid 31...FF1 - 301 - 30
321ASPASPASPASP(chain F and (resid 1 through 30 or (resid 31...FF3131
331METMETGLUGLU(chain F and (resid 1 through 30 or (resid 31...FF1 - 2801 - 280
341METMETGLUGLU(chain F and (resid 1 through 30 or (resid 31...FF1 - 2801 - 280
351METMETGLUGLU(chain F and (resid 1 through 30 or (resid 31...FF1 - 2801 - 280
361METMETGLUGLU(chain F and (resid 1 through 30 or (resid 31...FF1 - 2801 - 280
411METMETVALVAL(chain H and (resid 1 through 51 or (resid 52...HH1 - 511 - 51
421LYSLYSPROPRO(chain H and (resid 1 through 51 or (resid 52...HH52 - 5352 - 53
431METMETGLUGLU(chain H and (resid 1 through 51 or (resid 52...HH1 - 2801 - 280
441METMETGLUGLU(chain H and (resid 1 through 51 or (resid 52...HH1 - 2801 - 280
451METMETGLUGLU(chain H and (resid 1 through 51 or (resid 52...HH1 - 2801 - 280
461METMETGLUGLU(chain H and (resid 1 through 51 or (resid 52...HH1 - 2801 - 280
471METMETGLUGLU(chain H and (resid 1 through 51 or (resid 52...HH1 - 2801 - 280
481METMETGLUGLU(chain H and (resid 1 through 51 or (resid 52...HH1 - 2801 - 280
511METMETGLYGLY(chain J and (resid 1 through 30 or (resid 31...JJ1 - 301 - 30
521ASPASPASPASP(chain J and (resid 1 through 30 or (resid 31...JJ3131
531METMETGLUGLU(chain J and (resid 1 through 30 or (resid 31...JJ1 - 2801 - 280
541METMETGLUGLU(chain J and (resid 1 through 30 or (resid 31...JJ1 - 2801 - 280
551METMETGLUGLU(chain J and (resid 1 through 30 or (resid 31...JJ1 - 2801 - 280
561METMETGLUGLU(chain J and (resid 1 through 30 or (resid 31...JJ1 - 2801 - 280
611METMETGLYGLY(chain L and (resid 1 through 30 or (resid 31...LL1 - 301 - 30
621ASPASPASPASP(chain L and (resid 1 through 30 or (resid 31...LL3131
631METMETGLUGLU(chain L and (resid 1 through 30 or (resid 31...LL1 - 2801 - 280
641METMETGLUGLU(chain L and (resid 1 through 30 or (resid 31...LL1 - 2801 - 280
651METMETGLUGLU(chain L and (resid 1 through 30 or (resid 31...LL1 - 2801 - 280
661METMETGLUGLU(chain L and (resid 1 through 30 or (resid 31...LL1 - 2801 - 280
711METMETGLYGLY(chain N and (resid 1 through 30 or (resid 31...NN1 - 301 - 30
721ASPASPASPASP(chain N and (resid 1 through 30 or (resid 31...NN3131
731METMETGLUGLU(chain N and (resid 1 through 30 or (resid 31...NN1 - 2801 - 280
741METMETGLUGLU(chain N and (resid 1 through 30 or (resid 31...NN1 - 2801 - 280
751METMETGLUGLU(chain N and (resid 1 through 30 or (resid 31...NN1 - 2801 - 280
761METMETGLUGLU(chain N and (resid 1 through 30 or (resid 31...NN1 - 2801 - 280
811METMETGLYGLY(chain P and (resid 1 through 30 or (resid 31...PP1 - 301 - 30
821ASPASPASPASP(chain P and (resid 1 through 30 or (resid 31...PP3131
831METMETGLYGLY(chain P and (resid 1 through 30 or (resid 31...PP1 - 2791 - 279
841METMETGLYGLY(chain P and (resid 1 through 30 or (resid 31...PP1 - 2791 - 279
851METMETGLYGLY(chain P and (resid 1 through 30 or (resid 31...PP1 - 2791 - 279
861METMETGLYGLY(chain P and (resid 1 through 30 or (resid 31...PP1 - 2791 - 279
112LEULEUPHEPHE(chain A and (resid -5 through -3 or (resid -2...AA-5 - -312 - 14
122GLNGLNGLNGLN(chain A and (resid -5 through -3 or (resid -2...AA-215
132LEULEUCYSCYS(chain A and (resid -5 through -3 or (resid -2...AA-5 - 34812 - 365
142LEULEUCYSCYS(chain A and (resid -5 through -3 or (resid -2...AA-5 - 34812 - 365
152LEULEUCYSCYS(chain A and (resid -5 through -3 or (resid -2...AA-5 - 34812 - 365
162LEULEUCYSCYS(chain A and (resid -5 through -3 or (resid -2...AA-5 - 34812 - 365
172LEULEUCYSCYS(chain A and (resid -5 through -3 or (resid -2...AA-5 - 34812 - 365
182LEULEUCYSCYS(chain A and (resid -5 through -3 or (resid -2...AA-5 - 34812 - 365
212LEULEUGLYGLY(chain C and (resid -5 through -1 or resid 1...CC-5 - -112 - 16
222METMETALAALA(chain C and (resid -5 through -1 or resid 1...CC1 - 1518 - 32
232ARGARGARGARG(chain C and (resid -5 through -1 or resid 1...CC1633
242ASNASNCYSCYS(chain C and (resid -5 through -1 or resid 1...CC-6 - 34811 - 365
252ASNASNCYSCYS(chain C and (resid -5 through -1 or resid 1...CC-6 - 34811 - 365
262ASNASNCYSCYS(chain C and (resid -5 through -1 or resid 1...CC-6 - 34811 - 365
272ASNASNCYSCYS(chain C and (resid -5 through -1 or resid 1...CC-6 - 34811 - 365
312LEULEUPHEPHE(chain E and (resid -5 through -3 or (resid -2...EE-5 - -312 - 14
322GLNGLNGLNGLN(chain E and (resid -5 through -3 or (resid -2...EE-215
332LEULEUCYSCYS(chain E and (resid -5 through -3 or (resid -2...EE-5 - 34812 - 365
342LEULEUCYSCYS(chain E and (resid -5 through -3 or (resid -2...EE-5 - 34812 - 365
352LEULEUCYSCYS(chain E and (resid -5 through -3 or (resid -2...EE-5 - 34812 - 365
362LEULEUCYSCYS(chain E and (resid -5 through -3 or (resid -2...EE-5 - 34812 - 365
372LEULEUCYSCYS(chain E and (resid -5 through -3 or (resid -2...EE-5 - 34812 - 365
382LEULEUCYSCYS(chain E and (resid -5 through -3 or (resid -2...EE-5 - 34812 - 365
412LEULEUPHEPHE(chain G and (resid -5 through -3 or (resid -2...GG-5 - -312 - 14
422GLNGLNGLNGLN(chain G and (resid -5 through -3 or (resid -2...GG-215
432LEULEUCYSCYS(chain G and (resid -5 through -3 or (resid -2...GG-5 - 34812 - 365
442LEULEUCYSCYS(chain G and (resid -5 through -3 or (resid -2...GG-5 - 34812 - 365
452LEULEUCYSCYS(chain G and (resid -5 through -3 or (resid -2...GG-5 - 34812 - 365
462LEULEUCYSCYS(chain G and (resid -5 through -3 or (resid -2...GG-5 - 34812 - 365
472LEULEUCYSCYS(chain G and (resid -5 through -3 or (resid -2...GG-5 - 34812 - 365
482LEULEUCYSCYS(chain G and (resid -5 through -3 or (resid -2...GG-5 - 34812 - 365
512LEULEUPHEPHE(chain I and (resid -5 through -3 or (resid -2...II-5 - -312 - 14
522GLNGLNGLNGLN(chain I and (resid -5 through -3 or (resid -2...II-215
532ASNASNCYSCYS(chain I and (resid -5 through -3 or (resid -2...II-6 - 34811 - 365
542ASNASNCYSCYS(chain I and (resid -5 through -3 or (resid -2...II-6 - 34811 - 365
552ASNASNCYSCYS(chain I and (resid -5 through -3 or (resid -2...II-6 - 34811 - 365
562ASNASNCYSCYS(chain I and (resid -5 through -3 or (resid -2...II-6 - 34811 - 365
572ASNASNCYSCYS(chain I and (resid -5 through -3 or (resid -2...II-6 - 34811 - 365
582ASNASNCYSCYS(chain I and (resid -5 through -3 or (resid -2...II-6 - 34811 - 365
612LEULEUPHEPHE(chain K and (resid -5 through -3 or (resid -2...KK-5 - -312 - 14
622GLNGLNGLNGLN(chain K and (resid -5 through -3 or (resid -2...KK-215
632LEULEUCYSCYS(chain K and (resid -5 through -3 or (resid -2...KK-5 - 34812 - 365
642LEULEUCYSCYS(chain K and (resid -5 through -3 or (resid -2...KK-5 - 34812 - 365
652LEULEUCYSCYS(chain K and (resid -5 through -3 or (resid -2...KK-5 - 34812 - 365
662LEULEUCYSCYS(chain K and (resid -5 through -3 or (resid -2...KK-5 - 34812 - 365
672LEULEUCYSCYS(chain K and (resid -5 through -3 or (resid -2...KK-5 - 34812 - 365
682LEULEUCYSCYS(chain K and (resid -5 through -3 or (resid -2...KK-5 - 34812 - 365
712LEULEUPHEPHE(chain M and (resid -5 through -3 or (resid -2...MM-5 - -312 - 14
722GLNGLNGLNGLN(chain M and (resid -5 through -3 or (resid -2...MM-215
732ASNASNCYSCYS(chain M and (resid -5 through -3 or (resid -2...MM-6 - 34811 - 365
742ASNASNCYSCYS(chain M and (resid -5 through -3 or (resid -2...MM-6 - 34811 - 365
752ASNASNCYSCYS(chain M and (resid -5 through -3 or (resid -2...MM-6 - 34811 - 365
762ASNASNCYSCYS(chain M and (resid -5 through -3 or (resid -2...MM-6 - 34811 - 365
772ASNASNCYSCYS(chain M and (resid -5 through -3 or (resid -2...MM-6 - 34811 - 365
782ASNASNCYSCYS(chain M and (resid -5 through -3 or (resid -2...MM-6 - 34811 - 365
812LEULEUPHEPHE(chain O and (resid -5 through -3 or (resid -2...OO-5 - -312 - 14
822GLNGLNGLNGLN(chain O and (resid -5 through -3 or (resid -2...OO-215
832LEULEUCYSCYS(chain O and (resid -5 through -3 or (resid -2...OO-5 - 34812 - 365
842LEULEUCYSCYS(chain O and (resid -5 through -3 or (resid -2...OO-5 - 34812 - 365
852LEULEUCYSCYS(chain O and (resid -5 through -3 or (resid -2...OO-5 - 34812 - 365
862LEULEUCYSCYS(chain O and (resid -5 through -3 or (resid -2...OO-5 - 34812 - 365
872LEULEUCYSCYS(chain O and (resid -5 through -3 or (resid -2...OO-5 - 34812 - 365
882LEULEUCYSCYS(chain O and (resid -5 through -3 or (resid -2...OO-5 - 34812 - 365

NCS ensembles :
ID
1
2

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Components

#1: Protein
PqsC


Mass: 40321.777 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa PAO1 (bacteria) / Gene: pqsC, PA0998 / Production host: Escherichia coli (E. coli) / References: UniProt: Q9I4X1
#2: Protein
PqsB


Mass: 30531.760 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa PAO1 (bacteria) / Gene: pqsB, PA0997 / Production host: Escherichia coli (E. coli) / References: UniProt: Q9I4X2
#3: Chemical
ChemComp-MPO / 3[N-MORPHOLINO]PROPANE SULFONIC ACID


Mass: 209.263 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C7H15NO4S / Comment: pH buffer*YM
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 825 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 2.71 Å3/Da / Density % sol: 54.66 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.7
Details: 0.1 M MOPS (pH 7.7), 0.1 M Magnesium acetate, 15% PEG 6000

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: PETRA III, DESY / Beamline: P11 / Wavelength: 1.0332 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Aug 4, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0332 Å / Relative weight: 1
ReflectionResolution: 2.6→49.61 Å / Num. obs: 181283 / % possible obs: 99.9 % / Redundancy: 6.9 % / Biso Wilson estimate: 45.29 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.133 / Rpim(I) all: 0.054 / Rrim(I) all: 0.144 / Net I/σ(I): 12
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) all% possible all
2.6-2.647.11.01389980.6860.4091.09499.9
14.24-49.616.90.04511270.9980.0180.04997.6

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Processing

Software
NameVersionClassification
PHENIXdev_2875refinement
Aimless0.5.12data scaling
PDB_EXTRACT3.22data extraction
Cootmodel building
PHASERphasing
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6ET1

6et1


Resolution: 2.6→48.982 Å / SU ML: 0.35 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.71
RfactorNum. reflection% reflection
Rfree0.2201 8942 4.93 %
Rwork0.1839 --
obs0.1857 181226 99.9 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 196.25 Å2 / Biso mean: 57.3935 Å2 / Biso min: 12.56 Å2
Refinement stepCycle: final / Resolution: 2.6→48.982 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms38631 0 216 825 39672
Biso mean--74.83 36.45 -
Num. residues----5073
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00339605
X-RAY DIFFRACTIONf_angle_d0.59653835
X-RAY DIFFRACTIONf_chiral_restr0.0455991
X-RAY DIFFRACTIONf_plane_restr0.0047111
X-RAY DIFFRACTIONf_dihedral_angle_d12.88523851
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11B12981X-RAY DIFFRACTION6.391TORSIONAL
12D12981X-RAY DIFFRACTION6.391TORSIONAL
13F12981X-RAY DIFFRACTION6.391TORSIONAL
14H12981X-RAY DIFFRACTION6.391TORSIONAL
15J12981X-RAY DIFFRACTION6.391TORSIONAL
16L12981X-RAY DIFFRACTION6.391TORSIONAL
17N12981X-RAY DIFFRACTION6.391TORSIONAL
18P12981X-RAY DIFFRACTION6.391TORSIONAL
21A16327X-RAY DIFFRACTION6.391TORSIONAL
22C16327X-RAY DIFFRACTION6.391TORSIONAL
23E16327X-RAY DIFFRACTION6.391TORSIONAL
24G16327X-RAY DIFFRACTION6.391TORSIONAL
25I16327X-RAY DIFFRACTION6.391TORSIONAL
26K16327X-RAY DIFFRACTION6.391TORSIONAL
27M16327X-RAY DIFFRACTION6.391TORSIONAL
28O16327X-RAY DIFFRACTION6.391TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.6-2.62950.32843170.284457236040100
2.6295-2.66050.3313090.277957066015100
2.6605-2.69290.30113030.267757676070100
2.6929-2.7270.30932810.256356855966100
2.727-2.76290.28762900.257857206010100
2.7629-2.80070.31843120.250857076019100
2.8007-2.84070.29082910.243857386029100
2.8407-2.88310.28813290.240457216050100
2.8831-2.92820.26663100.238257176027100
2.9282-2.97620.27072460.237857626008100
2.9762-3.02750.2772900.237158046094100
3.0275-3.08250.29842930.235156875980100
3.0825-3.14180.25463200.229357166036100
3.1418-3.20590.2612930.216657336026100
3.2059-3.27560.24152990.20557216020100
3.2756-3.35180.24812980.203957086006100
3.3518-3.43560.26273040.200557466050100
3.4356-3.52850.23122990.195257546053100
3.5285-3.63230.23212720.188857366008100
3.6323-3.74950.21072950.17157606055100
3.7495-3.88340.21313020.169457336035100
3.8834-4.03890.20813000.163957636063100
4.0389-4.22260.16812790.144557346013100
4.2226-4.44510.17252770.138357816058100
4.4451-4.72330.1632920.134457476039100
4.7233-5.08770.15643020.132458126114100
5.0877-5.5990.19433280.154256996027100
5.599-6.40770.19812920.163157916083100
6.4077-8.06720.20143200.172357716091100
8.0672-48.99040.17412990.16275842614199
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
11.3475-0.5635-0.67961.56120.98680.80120.10330.3194-0.2497-0.33120.0414-0.43940.00180.266-0.1450.3406-0.01270.06920.503-0.14360.56122.3063-7.219360.2692
21.33950.404-0.0631.39740.25961.20750.1270.053-0.03220.01420.008-0.10450.04090.1903-0.15760.194-0.00870.03260.3219-0.03460.297411.1344-6.601364.4691
32.28620.74160.2742.45720.27430.9838-0.05270.4686-0.031-0.45060.1745-0.4315-0.13110.447-0.12030.3612-0.05540.15780.5001-0.0680.386117.591-0.011350.8068
41.3244-1.05-0.32643.5636-0.58851.8630.1852-0.0358-0.190.1001-0.23460.37360.2139-0.01040.01050.2152-0.0567-0.02210.3006-0.04490.2975-13.4712-22.027162.8689
52.3906-1.63380.38168.297-0.70362.8469-0.06940.28330.1219-0.46260.19190.22870.0978-0.1385-0.12970.2872-0.01850.02760.3441-0.00130.2437-10.6616-9.341452.8456
62.3749-1.62920.0865.7143-1.68330.6680.10650.1544-0.1215-0.308-0.0333-0.20630.1338-0.0484-0.0440.25740.00150.02360.3061-0.07480.2307-1.1174-16.426549.9561
73.14320.1163-0.66352.8917-0.89674.25180.04030.2035-0.0271-0.214-0.1349-0.04310.1070.19320.14570.2342-0.02180.03870.2908-0.0520.3237-2.4508-1.919761.0026
80.33440.26290.29212.6961.30071.150.20020.0267-0.039-0.2872-0.0841-0.26680.33630.1127-0.05180.20030.00640.02670.2872-0.0260.3562-5.8754-18.358863.385
92.8239-1.29320.89716.6732-0.1512.5640.0663-0.17710.04680.6727-0.0423-0.2822-0.0941-0.1006-0.00710.0867-0.08080.0540.3053-0.05270.2723-6.4245-8.362474.442
102.98530.52170.30571.2133-0.82544.3450.12250.0991-0.53120.21350.0627-0.3550.71960.2018-0.03650.3621-0.0107-0.06750.2101-0.00760.48623.6673-29.568166.4006
111.9457-1.8107-0.15874.35221.90313.80950.1199-0.2314-0.12270.3838-0.20370.3650.4384-0.32450.12010.3478-0.09610.0780.3559-0.05610.2946-15.0649-13.836177.6798
125.5376-0.75853.48443.2822-1.24546.47810.1875-0.1540.2025-0.2888-0.19120.2894-0.0909-0.4594-0.00330.3102-0.02950.080.2477-0.07480.4017-18.816-7.618868.8917
136.1531-5.8249-1.59257.8149-0.72042.70560.24090.1280.1495-0.2011-0.04940.31190.063-0.0381-0.27520.2363-0.1662-0.04490.3278-0.05150.2907-9.9241-6.409271.7108
140.48820.0705-0.4210.6553-0.53730.60380.04810.1668-0.0104-0.183-0.19310.0733-0.1842-0.1740.06750.22010.0597-0.03590.35320.03120.3102-77.152-45.619544.0261
154.6182-5.2292-5.50489.67184.54857.32970.56350.27810.0953-0.2337-0.44070.94680.0711-0.5325-0.14880.52890.0214-0.14390.4464-0.12250.5679-83.4866-67.522220.7338
161.5449-0.08260.53033.30461.71353.2501-0.09970.29960.0698-0.10110.0863-0.3429-0.12980.3809-0.00250.20620.04060.03570.40230.03310.37-64.9915-57.158742.2989
170.3054-0.4764-0.11112.95652.42043.4996-0.05790.068-0.06020.168-0.12930.22890.115-0.12660.22310.22870.02390.03620.31920.02950.3548-75.6807-56.782245.1794
181.6562-0.54080.08313.62380.62591.90540.0641-0.02050.01590.24910.03990.25180.0626-0.1028-0.09760.14080.0288-0.00520.32750.04840.2592-82.8248-55.454846.2943
195.25823.7891.52642.92490.5169.2477-0.29190.63450.0588-0.2668-0.0650.43610.3835-0.12120.25360.38510.0314-0.02010.3822-0.09450.447-79.1779-78.039832.7827
203.39052.21552.27583.32581.23793.77510.0280.1024-0.07910.03660.03220.62590.2268-0.0920.01350.18910.03630.0250.43220.0270.5702-96.6161-56.087742.717
212.0117-0.87370.29013.4730.38431.9035-0.02950.15940.0966-0.2152-0.03020.35-0.2801-0.29180.05820.25660.0384-0.02980.35840.03040.3562-86.4952-47.346736.2934
222.6347-0.9536-0.92552.95551.63871.833-0.1295-0.22-0.34650.60970.05520.55470.2013-0.15790.07630.4742-0.00040.10780.32940.07340.3169-78.7071-75.486667.7262
234.25185.43142.39166.9412.82292.022-0.0147-0.1203-1.12930.08680.1619-0.30270.47380.1692-0.07810.46570.03810.00590.41530.07640.3813-69.7199-83.58961.4701
241.3597-1.5982-0.08244.69821.89473.87370.0381-0.1419-0.31350.47890.14090.41620.3371-0.4076-0.15360.2874-0.02610.10290.40960.10150.4913-87.8299-70.914961.1028
255.2433-4.9263-3.17255.38223.17886.92940.1530.0321-0.5691-0.0758-0.08170.65660.5059-0.4832-0.1020.2618-0.015-0.03970.33340.04190.3739-84.9036-74.755249.985
260.5975-0.47880.81063.9757-0.15581.4954-0.0252-0.1008-0.0580.12620.05410.16740.0153-0.2406-0.010.26040.0190.05860.32380.0340.256-78.3951-65.638558.6675
272.9761-0.4733-0.39916.11182.24183.91830.2079-0.09880.30020.28890.0048-0.34540.07760.1026-0.23170.30990.0337-0.00550.2390.09550.1638-68.7837-61.036565.5222
284.29182.2283.10041.23691.48176.55590.2226-0.0156-0.40530.16470.1772-0.51990.78220.234-0.41490.37010.1763-0.00520.3310.0420.4891-63.6587-78.807348.7605
296.6177-0.0585-1.64663.18840.91611.9691-0.2924-0.71810.16710.9760.2147-0.59410.55310.64310.04690.52250.1683-0.07540.38130.01550.3172-62.2177-62.712872.8496
301.93341.0842-0.20433.79292.99853.08780.035-0.2782-0.42981.1970.0719-0.38010.36520.0683-0.1120.56940.0546-0.06210.38860.06240.3451-67.8191-70.558273.8851
315.05071.1713-1.65324.5988-3.38158.25830.0356-0.4381-0.31460.2410.08670.2649-0.0387-0.5955-0.11790.3950.0279-0.04470.31680.04630.2576-75.1992-64.710872.1875
324.35083.95662.78454.31852.89062.15710.4672-0.37480.01980.9866-0.373-0.57790.27460.0329-0.15040.70540.0306-0.23740.5140.03090.7061-50.4891-40.639393.4354
330.29560.6693-0.38375.69211.03411.42-0.1703-0.28980.16251.43520.2593-0.8688-0.13570.4341-0.07191.21850.0747-0.42430.7408-0.01580.8182-43.7146-23.8938113.5351
342.0259-0.28530.53333.5530.94592.6730.0819-0.0250.07690.19020.0621-1.0036-0.02110.6038-0.17360.31980.0114-0.06550.47120.0330.5928-49.4679-28.239383.6267
356.59672.071-1.87374.9794-3.42273.08990.2044-0.09250.2312-0.104-0.405-0.40260.45870.09290.14720.42630.0956-0.09640.355-0.00560.4518-59.5542-38.245987.5917
361.3845-0.24240.18452.0099-0.29331.07710.1908-0.1791-0.01710.5427-0.2118-0.47850.10190.1728-0.01260.56190.0211-0.12680.4480.0430.4024-56.2995-33.123896.5535
372.5-2.14241.18697.1551-1.62572.7350.5853-0.84720.58521.4089-0.2884-0.0955-0.04350.6012-0.26630.9229-0.1403-0.15960.6343-0.15120.4762-57.3414-15.5076108.0361
381.5451-0.45750.58963.08050.12850.72880.0702-0.3614-0.22811.0750.0247-0.70920.26230.2218-0.09390.81590.0577-0.25910.55130.04840.5674-52.6322-44.042104.3831
390.28410.36190.57095.28090.67531.1460.0659-0.1723-0.01930.2185-0.11410.4885-0.0259-0.25770.0490.3688-0.00830.08850.4652-0.08340.4148-82.2542-21.557185.4798
404.5905-0.3888-2.96991.72210.54896.47940.0183-0.09980.24720.2928-0.39880.0261-0.9944-0.54670.35850.4812-0.00760.02090.2634-0.06310.3732-75.9872-9.806383.4469
414.99653.64920.58566.74260.76573.62280.2873-0.57690.35260.7884-0.11430.76750.17-0.2287-0.11970.6210.02770.17850.432-0.02990.4003-83.7376-24.839395.5097
422.55681.85791.30887.16120.66142.6096-0.1-0.1548-0.1150.6437-0.07210.0687-0.1707-0.15940.18660.6341-0.01970.09010.442-0.0680.3324-72.5937-24.451197.4806
436.9953-3.3038-4.3573.74812.81922.9956-0.1243-0.20320.0320.70580.0440.1928-0.0988-0.07980.12950.5976-0.0782-0.02250.3923-0.05990.3073-71.6478-30.767797.6784
442.0842-1.5686-0.36575.8686-0.38512.66930.106-0.0487-0.01720.5641-0.03040.16280.2085-0.1415-0.07930.4013-0.0311-0.03810.339-0.01510.2653-71.6929-27.237686.265
452.35971.15291.62367.04962.22691.52260.03140.4367-0.2696-0.14820.0313-0.4599-0.0836-0.1126-0.03820.29280.1414-0.02350.3466-0.02640.2722-70.4503-30.700875.8309
465.144-0.45831.19591.59520.16088.1515-0.1708-0.29970.5797-0.1391-0.0137-0.5979-0.85560.19640.10940.509-0.0547-0.010.28390.02230.5147-61.2426-9.523984.8442
479.2052.1787-2.60092.8085-3.35014.05490.3290.2220.4266-0.307-0.55140.2447-0.0402-0.06540.2190.43290.10150.03770.3624-0.01110.2608-73.9508-28.428866.9494
482.08832.26640.05184.17971.95471.95360.2617-0.21910.37540.0276-0.59950.3376-0.2087-0.34060.32820.43750.0473-0.04240.3735-0.05370.3197-80.3825-23.508572.5256
493.39363.2808-1.95783.5253-0.80695.13230.28010.01120.21050.29-0.26510.44050.091-0.5796-0.04630.48190.00310.03370.3191-0.06290.446-83.9765-30.440878.4732
506.43215.2588-1.56374.4788-2.18725.4457-0.19770.1474-0.0916-0.14140.21670.10240.267-0.37870.0190.43920.11430.03270.1896-0.03050.3954-74.7676-32.303277.9505
516.88074.2653-2.59364.2526-2.61271.77110.62170.522-0.35350.9188-0.05420.4565-0.3809-0.3251-0.55330.67680.19910.04810.6346-0.09570.5842-30.6567-91.912210.2563
523.78750.8266-1.51771.911-0.26733.30410.17670.1973-0.54390.0681-0.06640.64060.3018-0.4346-0.11070.58150.1008-0.07790.6774-0.03870.9498-39.4074-105.909112.864
531.1303-0.0104-0.54742.8591-0.07431.11980.14090.0382-0.31750.0075-0.16550.4027-0.1414-0.2718-0.00490.48150.0914-0.03660.5338-0.0020.5381-25.0438-102.644511.764
545.1315-1.8821-0.5365.992-0.82790.33040.1446-0.2715-0.19440.3966-0.00760.7905-0.3399-0.184-0.11510.58790.13390.09650.6908-0.00560.4493-32.5456-88.460821.2318
551.50960.5671-0.06671.1447-0.42492.37370.0786-0.1361-0.3218-0.0585-0.2885-0.280.34490.27620.18160.56780.0277-0.00360.50480.16920.4523-0.2988-116.295811.852
562.65330.6003-0.08444.88341.4790.4757-0.1016-0.1405-0.15860.83380.07950.07320.21420.05460.01740.71880.0120.00870.56090.17460.3974-7.3484-107.50922.6328
574.58910.7349-1.49738.2383-3.03744.46460.1303-0.4743-0.20380.3158-0.10750.1904-0.08860.0078-0.01210.39840.07090.0040.42060.04410.2909-11.0093-97.93217.1499
580.9823-0.6647-0.43696.11590.33742.28350.08250.0401-0.1725-0.4761-0.2288-0.3034-0.05740.00190.12060.42810.02940.04380.55430.04180.3596-7.6057-111.534411.5898
592.23941.8837-0.56176.3909-1.46812.29110.0620.23790.0753-0.523-0.03750.52090.2086-0.0143-0.00870.41840.1712-0.01580.47970.04710.3994-11.0036-111.28563.1855
604.43235.46393.90126.75114.51655.88-0.30670.63-0.2586-1.03220.2676-0.36330.65830.24690.15150.85460.17710.0410.64290.05870.51380.7271-104.0028-6.2947
611.81842.74451.09064.25621.51010.6065-0.13270.1945-0.3909-0.4534-0.1959-1.07970.07750.26390.32210.81190.09470.12220.52130.14590.53634.6793-109.43941.2819
629.63954.60294.18253.86721.33037.02640.5283-0.1217-0.12780.0527-0.423-0.39250.08240.5421-0.10450.6240.12570.0510.42420.07830.56995.9454-101.8448.0282
635.63115.98823.67989.865.86688.5810.02560.1495-0.2505-0.40890.1894-0.3874-0.25940.3502-0.29260.5190.11950.07040.42920.06430.3958-2.397-100.00674.2527
640.24770.0403-0.1922.6841-1.7613.6931-0.22050.0742-0.0583-0.4836-0.1765-0.38840.47370.14290.41650.18830.01690.12120.4071-0.0230.3841-5.3825-73.28240.7807
655.0241.3607-3.11882.7866-2.46752.9744-0.04260.54440.1305-0.5594-0.1874-0.65170.06130.06580.09680.3761-0.00280.11610.42660.05280.4223-5.1583-60.429229.2203
661.042-0.61380.34264.9439-2.31821.73460.03220.1258-0.0288-0.1589-0.0455-0.05680.175-0.04890.01330.1773-0.01730.05210.3533-0.02780.2518-18.7879-61.636343.261
674.8649-3.0952.17972.2296-1.03843.5091-0.1061-0.1150.1241-0.012-0.0692-0.1416-0.18090.10320.14540.232-0.01170.08190.1956-0.01960.2911-9.9576-69.586649.4971
680.3647-0.11770.14613.7344-2.16142.2392-0.2050.2804-0.0948-0.0604-0.1118-0.4052-0.013-0.02650.35910.2021-0.01510.05280.3349-0.02250.377-5.2747-60.448338.6832
691.4965-0.0203-0.17432.2862-0.78491.4409-0.07510.0817-0.05680.2289-0.0823-0.42320.08580.17580.14310.20210.0280.07730.36810.0170.4132-1.1801-67.5347.111
707.77911.0542-2.23873.17244.61678.6975-0.37271.2650.3297-0.8619-0.0403-0.6748-0.65010.03350.42040.3475-0.07390.04160.3850.20290.61941.2804-42.320135.6135
714.94713.3007-0.60473.6133-0.381.30230.006-0.01020.2288-0.1848-0.3358-0.83370.05750.5590.3320.24640.0680.1170.49820.08670.636512.8919-67.476847.062
722.24010.00670.11460.7456-0.16831.8769-0.16420.28-0.2525-0.3979-0.0706-0.46620.44420.36420.20150.37190.06430.20870.42020.02980.55644.496-74.975337.8099
733.3658-0.3748-0.21153.0117-0.06721.7945-0.1531-0.10110.41550.29590.0154-0.171-0.3638-0.05070.16350.2524-0.0055-0.04640.198-0.02720.2411-12.3902-44.039264.9406
740.9368-0.4270.00984.4226-2.37964.492-0.033-0.05920.0420.2105-0.1178-0.3629-0.21880.33030.16480.1697-0.0427-0.03520.34060.01620.38760.2223-51.495660.6292
753.16112.7311-1.97234.9193-0.30293.30490.07930.2827-0.0991-0.023-0.1144-0.45820.00150.00790.02060.17810.0269-00.2250.02980.2989-2.7643-62.558558.4904
762.8761-0.2409-0.71721.95811.04770.8103-0.0707-0.14650.18880.18220.03910.06-0.1135-0.06780.00920.2313-0.04770.0240.27740.03560.3046-11.1548-50.012358.8044
771.2914-0.2990.0313.7534-1.51193.73850.0948-0.0264-0.09790.0314-0.00620.36710.2063-0.3005-0.06270.1857-0.02620.06050.1786-0.05150.184-20.1217-61.391761.5632
784.87372.5896-1.45312.3162-0.77233.0191-0.21550.18650.7811-0.20.37870.3976-0.1208-0.2265-0.22540.23840.0899-0.05380.27340.01470.382-17.5266-41.835546.5916
794.5657-2.93323.79853.2692-0.19128.8495-0.1401-0.33970.17650.71440.25220.3832-0.3749-0.5267-0.14730.1196-0.0020.10870.2701-0.02630.3241-28.1036-59.622966.7882
800.03990.3072-0.18084.0413-1.92961.51830.0594-0.14380.13930.4445-0.13460.2502-0.0190.03880.05150.28460.00910.05630.3027-0.0130.4417-22.2469-52.159470.3722
815.8368-0.24033.75585.6953-3.64316.8364-0.1365-0.36740.16380.649-0.1163-0.3835-0.59220.12060.18290.235-0.02890.05060.2409-0.00190.2759-14.6379-57.885573.7716
828.8941-5.02146.79317.9724-6.81148.37060.115-0.0613-0.5525-0.11480.17970.1175-0.01960.2118-0.22210.1633-0.01940.12490.1828-0.02620.2398-16.7731-61.742765.3697
831.19070.75231.23243.1721.78242.28030.00060.16510.27010.39720.0106-0.45630.01280.427-0.03970.3544-0.0094-0.05610.44350.09010.4782-32.4092-39.534625.7638
840.2815-0.15370.71531.2496-0.13671.59770.03240.18330.1046-0.2016-0.102-0.0419-0.08630.32290.0680.2665-0.0361-0.01620.45380.05770.3617-41.2337-39.978817.5156
853.2272-0.6045-0.21354.8585-2.1832.62530.1204-0.62470.47070.6183-0.2942-0.0897-0.34570.5090.12050.5062-0.0683-0.12030.4258-0.06480.3902-45.8429-24.192836.3077
861.6044-1.39090.27044.02940.43252.6322-0.0518-0.086-0.03680.02120.133-0.08780.1310.2227-0.09110.18480.0062-0.03070.34450.01840.2364-39.2137-52.098831.6934
872.25671.80190.5151.93420.10440.3127-0.03410.05840.2332-0.9183-0.08710.73010.0081-0.02140.1660.37240.002-0.0450.37290.01960.3009-67.081-30.20949.8781
883.0813-0.6124-1.93472.415-2.51765.10890.25620.25490.36940.02910.00340.245-0.5477-0.2845-0.25640.4263-0.0713-0.06860.29950.00560.4011-61.3657-18.05549.342
895.6443.33211.27674.44181.97034.7217-0.62540.250.4290.40860.80871.1713-0.1127-0.50760.02230.27530.0025-0.00940.41390.07830.3337-69.6506-34.264619.411
901.04490.43251.12982.33891.12971.9684-0.00980.19320.00810.21170.35360.24510.08660.0685-0.29830.28580.0312-0.03530.36610.08280.313-61.7088-39.514520.6687
914.26431.8713-0.66145.9619-1.81524.17930.0015-0.1919-0.03790.1285-0.0808-0.0237-0.5015-0.18990.10120.2838-0.0162-0.06170.33650.00140.2787-57.7704-29.883926.2278
922.8054-2.74120.64155.2051.78332.5259-0.08480.02030.0154-0.1037-0.09020.0163-0.05180.11730.1960.2171-0.0421-0.04030.34770.04590.2247-55.1087-44.506115.535
930.8867-1.12140.03721.4945-0.45681.04120.04920.19790.14620.0214-0.0540.0126-0.2675-0.08270.03810.3497-0.0621-0.07810.32410.04030.2665-57.5232-29.007112.2839
941.25430.70490.63415.09140.63432.9399-0.03540.2571-0.0172-0.77530.0267-0.1904-0.00070.2435-0.00760.22310.0388-0.05430.33890.03210.2047-53.5543-38.05651.373
951.7752-0.51830.52242.58133.5066.1662-0.08480.13240.4407-0.2998-0.044-0.3669-1.05930.07210.04430.4732-0.1297-0.11930.34780.18880.523-46.8835-17.081312.6211
968.40935.77781.04964.63612.71796.068-0.16761.05260.3434-0.45150.32650.4033-0.02960.4303-0.20640.51690.1044-0.00870.4640.09440.2363-56.0699-35.0397-7.8641
970.69140.1502-0.07452.76582.19561.81910.21810.22750.0961-0.6936-0.41640.5039-0.1412-0.28490.19460.64590.0019-0.15410.45180.05080.3664-63.4049-30.6749-2.6293
986.01921.1709-1.55667.0354-0.86135.7998-0.04370.2984-0.0029-0.2934-0.05050.78410.5471-0.38660.09360.3866-0.0235-0.09040.2873-0.02620.2634-67.3009-38.77892.1305
996.93944.0192.87278.1365-0.47954.5245-0.2075-0.44450.0247-0.62440.00290.21890.1412-0.2390.10340.34460.1058-0.06840.39890.00230.234-58.0405-40.1082.8382
1000.59960.17230.69840.9869-0.33112.3263-0.1304-0.430.30080.9170.0457-0.37840.3559-0.13840.03241.56970.2555-0.00810.575-0.19810.092-63.187127.155932.863
1013.03320.8237-1.66029.1956-2.64131.43520.4594-0.80640.10140.836-0.9673-1.3533-0.09790.01270.58921.8706-0.0919-0.24310.99380.17740.602-55.70839.076652.4109
1021.5022-0.17651.1481.0105-0.40431.3712-0.0384-0.8461-0.04830.6025-0.17130.0749-0.0192-1.00530.0191.57420.12540.4820.8893-0.08590.2032-76.799318.325737.2162
1032.01190.8150.95794.8415-0.86770.78840.0943-0.7110.22251.0866-0.09480.4771-0.2666-0.3771-0.00170.82480.04290.1240.7371-0.05420.3-75.140315.775425.7046
1044.36691.2946-0.46071.7323-0.2342.6808-0.2349-0.10450.04810.3934-0.0371-0.0943-0.2060.07180.28810.79370.0272-0.06490.428-0.03570.2753-64.349523.364823.035
1050.85670.62610.42220.6180.62960.77810.0871-0.405-0.11591.269-0.3407-0.4379-0.3903-0.02790.17911.1422-0.1053-0.1280.63590.0220.3819-60.384317.87831.4966
1063.9977-0.8620.26346.78830.35655.449-0.0841-1.0848-0.59081.9879-0.6282-0.7663-0.1570.22720.65811.3547-0.0211-0.16770.65960.15140.57-59.7656-4.161640.0782
1070.4140.65030.27582.69050.53734.07110.1534-0.40930.00071.871-0.4387-1.7944-0.30920.0777-0.28331.5417-0.1902-0.50210.6468-0.08130.1354-50.787125.314539.2789
1082.4934-0.31160.88171.0570.35621.46370.0153-0.9527-0.03861.20140.22720.4854-0.2569-0.177-0.06241.5603-0.0521-0.31580.5867-0.09270.1432-57.157631.163934.8733
1092.6393-1.1485-0.38552.599-1.1242.08890.0306-0.1502-0.59120.15320.0459-0.2740.3037-0.1289-0.04470.4159-0.0359-0.12130.27610.01530.2556-61.9526-2.39528.0302
1101.2574-0.73790.15293.2989-1.28712.020.0856-0.0731-0.19990.6532-0.1171-0.6113-0.1580.11280.02910.568-0.0736-0.18070.36910.02850.4205-52.82659.648516.9158
1111.7416-1.24841.03361.1874-0.18792.1691-0.0371-0.2701-0.28330.27770.10990.09320.0657-0.1198-0.11680.4371-0.0164-0.01930.35850.06090.2836-63.62513.0114.3077
1122.37180.32650.05263.6653-1.03862.88040.1644-0.2296-0.28380.4860.05060.23030.0278-0.4616-0.230.4436-0.0270.03790.359-0.01020.1918-71.44226.523415.0388
1135.23986.0959-5.23047.0354-6.14445.2993-0.41250.2828-0.2142-0.57430.49350.66870.0236-0.6572-0.12180.36440.0141-0.06320.36110.02470.4151-75.360613.61810.4673
1141.3113-0.6931-0.27996.5326-3.87392.69890.04240.0514-0.3536-0.83760.23240.49210.4167-0.1808-0.26840.4951-0.039-0.09730.3568-0.0160.4135-68.82925.8754-0.6461
1153.70061.7613-4.31574.5306-1.8095.0241-0.02050.214-0.24110.0393-0.067-0.49310.1060.03580.0580.3438-0.0157-0.06740.30150.01560.3371-60.346711.3208-1.0951
1162.8783.5651-4.35635.3832-4.01789.0288-0.1551-0.10980.15350.05590.0218-0.1124-0.1555-0.07380.14630.47760.054-0.00790.28230.00660.2126-65.263515.42785.8683
1170.9414-0.7408-0.58740.6116-0.4645.66580.05750.0668-0.3481-0.3192-0.15820.17820.1582-0.12190.19250.7278-0.12230.15250.4312-0.07130.5998-10.7499-8.864715.3965
1185.7822-2.4785-4.82913.54082.17224.21070.0091-0.40740.45990.46350.1780.2707-0.0115-0.5617-0.18310.6011-0.12050.15730.8685-0.06850.4695-20.955317.06945.5347
1192.4721-2.245-1.21475.43940.73987.5523-0.1473-0.3472-0.24170.37470.0503-0.20380.74270.20940.09890.3771-0.11950.06810.41220.06590.3949-1.54775.909331.8573
1203.5845-4.5143-3.26529.08191.07796.5234-0.1165-0.370.17460.17160.2968-0.4389-0.00780.7559-0.14560.3965-0.1050.01890.4639-0.00330.37752.957116.637729.0201
1217.0740.628-0.00643.88510.09165.3438-0.3470.4704-0.32-0.4052-0.1052-0.110.1859-0.39770.4550.4632-0.13120.00490.41870.04620.2658-7.95315.390819.8063
1222.0383-0.3608-0.86682.44980.1242.725-0.07880.19350.0006-0.24960.05220.25870.1696-0.43990.03920.477-0.12690.03410.5650.0540.3885-14.937210.766226.2604
1231.5818-0.0265-0.20792.81610.07062.3907-0.08040.0755-0.21840.08050.00430.53290.375-0.84080.08820.4785-0.18410.10310.74060.00410.4638-24.10826.483429.2414
1242.2821-0.27-0.89382.769-0.20191.0946-0.09330.38340.3507-0.43230.20510.2981-0.047-0.438-0.13020.5634-0.0491-0.00690.55620.10420.3741-10.19624.121110.5104
1252.7323-0.5213-0.75922.26361.13132.2920.0709-0.06620.35990.00880.0796-0.06850.07670.005-0.18640.5768-0.06630.06370.33180.1210.38292.599122.126417.0988
1262.296-0.3710.08071.25570.42873.9802-0.0920.50840.4034-0.68090.1852-0.29120.0188-0.3193-0.05340.7819-0.07180.13970.48620.12160.42524.4719.00991.902
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid -5 through 69 )A-5 - 69
2X-RAY DIFFRACTION2chain 'A' and (resid 70 through 212 )A70 - 212
3X-RAY DIFFRACTION3chain 'A' and (resid 213 through 348 )A213 - 348
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 33 )B1 - 33
5X-RAY DIFFRACTION5chain 'B' and (resid 34 through 67 )B34 - 67
6X-RAY DIFFRACTION6chain 'B' and (resid 68 through 88 )B68 - 88
7X-RAY DIFFRACTION7chain 'B' and (resid 89 through 117 )B89 - 117
8X-RAY DIFFRACTION8chain 'B' and (resid 118 through 145 )B118 - 145
9X-RAY DIFFRACTION9chain 'B' and (resid 146 through 176 )B146 - 176
10X-RAY DIFFRACTION10chain 'B' and (resid 177 through 201 )B177 - 201
11X-RAY DIFFRACTION11chain 'B' and (resid 202 through 238 )B202 - 238
12X-RAY DIFFRACTION12chain 'B' and (resid 239 through 264 )B239 - 264
13X-RAY DIFFRACTION13chain 'B' and (resid 265 through 280 )B265 - 280
14X-RAY DIFFRACTION14chain 'C' and (resid -6 through 22 )C-6 - 22
15X-RAY DIFFRACTION15chain 'C' and (resid 23 through 39 )C23 - 39
16X-RAY DIFFRACTION16chain 'C' and (resid 40 through 115 )C40 - 115
17X-RAY DIFFRACTION17chain 'C' and (resid 116 through 175 )C116 - 175
18X-RAY DIFFRACTION18chain 'C' and (resid 176 through 212 )C176 - 212
19X-RAY DIFFRACTION19chain 'C' and (resid 213 through 234 )C213 - 234
20X-RAY DIFFRACTION20chain 'C' and (resid 235 through 256 )C235 - 256
21X-RAY DIFFRACTION21chain 'C' and (resid 257 through 348 )C257 - 348
22X-RAY DIFFRACTION22chain 'D' and (resid 1 through 17 )D1 - 17
23X-RAY DIFFRACTION23chain 'D' and (resid 18 through 33 )D18 - 33
24X-RAY DIFFRACTION24chain 'D' and (resid 34 through 67 )D34 - 67
25X-RAY DIFFRACTION25chain 'D' and (resid 68 through 88 )D68 - 88
26X-RAY DIFFRACTION26chain 'D' and (resid 89 through 145 )D89 - 145
27X-RAY DIFFRACTION27chain 'D' and (resid 146 through 176 )D146 - 176
28X-RAY DIFFRACTION28chain 'D' and (resid 177 through 201 )D177 - 201
29X-RAY DIFFRACTION29chain 'D' and (resid 202 through 217 )D202 - 217
30X-RAY DIFFRACTION30chain 'D' and (resid 218 through 238 )D218 - 238
31X-RAY DIFFRACTION31chain 'D' and (resid 239 through 279 )D239 - 279
32X-RAY DIFFRACTION32chain 'E' and (resid -5 through 25 )E-5 - 25
33X-RAY DIFFRACTION33chain 'E' and (resid 26 through 45 )E26 - 45
34X-RAY DIFFRACTION34chain 'E' and (resid 46 through 114 )E46 - 114
35X-RAY DIFFRACTION35chain 'E' and (resid 115 through 144 )E115 - 144
36X-RAY DIFFRACTION36chain 'E' and (resid 145 through 212 )E145 - 212
37X-RAY DIFFRACTION37chain 'E' and (resid 213 through 240 )E213 - 240
38X-RAY DIFFRACTION38chain 'E' and (resid 241 through 348 )E241 - 348
39X-RAY DIFFRACTION39chain 'F' and (resid 1 through 17 )F1 - 17
40X-RAY DIFFRACTION40chain 'F' and (resid 18 through 33 )F18 - 33
41X-RAY DIFFRACTION41chain 'F' and (resid 34 through 49 )F34 - 49
42X-RAY DIFFRACTION42chain 'F' and (resid 50 through 80 )F50 - 80
43X-RAY DIFFRACTION43chain 'F' and (resid 81 through 102 )F81 - 102
44X-RAY DIFFRACTION44chain 'F' and (resid 103 through 145 )F103 - 145
45X-RAY DIFFRACTION45chain 'F' and (resid 146 through 176 )F146 - 176
46X-RAY DIFFRACTION46chain 'F' and (resid 177 through 201 )F177 - 201
47X-RAY DIFFRACTION47chain 'F' and (resid 202 through 217 )F202 - 217
48X-RAY DIFFRACTION48chain 'F' and (resid 218 through 238 )F218 - 238
49X-RAY DIFFRACTION49chain 'F' and (resid 239 through 264 )F239 - 264
50X-RAY DIFFRACTION50chain 'F' and (resid 265 through 280 )F265 - 280
51X-RAY DIFFRACTION51chain 'G' and (resid -5 through 25 )G-5 - 25
52X-RAY DIFFRACTION52chain 'G' and (resid 26 through 69 )G26 - 69
53X-RAY DIFFRACTION53chain 'G' and (resid 70 through 239 )G70 - 239
54X-RAY DIFFRACTION54chain 'G' and (resid 240 through 348 )G240 - 348
55X-RAY DIFFRACTION55chain 'H' and (resid 1 through 33 )H1 - 33
56X-RAY DIFFRACTION56chain 'H' and (resid 34 through 80 )H34 - 80
57X-RAY DIFFRACTION57chain 'H' and (resid 81 through 117 )H81 - 117
58X-RAY DIFFRACTION58chain 'H' and (resid 118 through 145 )H118 - 145
59X-RAY DIFFRACTION59chain 'H' and (resid 146 through 201 )H146 - 201
60X-RAY DIFFRACTION60chain 'H' and (resid 202 through 217 )H202 - 217
61X-RAY DIFFRACTION61chain 'H' and (resid 218 through 238 )H218 - 238
62X-RAY DIFFRACTION62chain 'H' and (resid 239 through 264 )H239 - 264
63X-RAY DIFFRACTION63chain 'H' and (resid 265 through 280 )H265 - 280
64X-RAY DIFFRACTION64chain 'I' and (resid -6 through 25 )I-6 - 25
65X-RAY DIFFRACTION65chain 'I' and (resid 26 through 69 )I26 - 69
66X-RAY DIFFRACTION66chain 'I' and (resid 70 through 114 )I70 - 114
67X-RAY DIFFRACTION67chain 'I' and (resid 115 through 144 )I115 - 144
68X-RAY DIFFRACTION68chain 'I' and (resid 145 through 175 )I145 - 175
69X-RAY DIFFRACTION69chain 'I' and (resid 176 through 212 )I176 - 212
70X-RAY DIFFRACTION70chain 'I' and (resid 213 through 232 )I213 - 232
71X-RAY DIFFRACTION71chain 'I' and (resid 233 through 256 )I233 - 256
72X-RAY DIFFRACTION72chain 'I' and (resid 257 through 348 )I257 - 348
73X-RAY DIFFRACTION73chain 'J' and (resid 1 through 33 )J1 - 33
74X-RAY DIFFRACTION74chain 'J' and (resid 34 through 80 )J34 - 80
75X-RAY DIFFRACTION75chain 'J' and (resid 81 through 117 )J81 - 117
76X-RAY DIFFRACTION76chain 'J' and (resid 118 through 145 )J118 - 145
77X-RAY DIFFRACTION77chain 'J' and (resid 146 through 176 )J146 - 176
78X-RAY DIFFRACTION78chain 'J' and (resid 177 through 201 )J177 - 201
79X-RAY DIFFRACTION79chain 'J' and (resid 202 through 217 )J202 - 217
80X-RAY DIFFRACTION80chain 'J' and (resid 218 through 238 )J218 - 238
81X-RAY DIFFRACTION81chain 'J' and (resid 239 through 264 )J239 - 264
82X-RAY DIFFRACTION82chain 'J' and (resid 265 through 280 )J265 - 280
83X-RAY DIFFRACTION83chain 'K' and (resid -5 through 69 )K-5 - 69
84X-RAY DIFFRACTION84chain 'K' and (resid 70 through 212 )K70 - 212
85X-RAY DIFFRACTION85chain 'K' and (resid 213 through 239 )K213 - 239
86X-RAY DIFFRACTION86chain 'K' and (resid 240 through 348 )K240 - 348
87X-RAY DIFFRACTION87chain 'L' and (resid 1 through 17 )L1 - 17
88X-RAY DIFFRACTION88chain 'L' and (resid 18 through 33 )L18 - 33
89X-RAY DIFFRACTION89chain 'L' and (resid 34 through 49 )L34 - 49
90X-RAY DIFFRACTION90chain 'L' and (resid 50 through 67 )L50 - 67
91X-RAY DIFFRACTION91chain 'L' and (resid 68 through 88 )L68 - 88
92X-RAY DIFFRACTION92chain 'L' and (resid 89 through 117 )L89 - 117
93X-RAY DIFFRACTION93chain 'L' and (resid 118 through 145 )L118 - 145
94X-RAY DIFFRACTION94chain 'L' and (resid 146 through 176 )L146 - 176
95X-RAY DIFFRACTION95chain 'L' and (resid 177 through 201 )L177 - 201
96X-RAY DIFFRACTION96chain 'L' and (resid 202 through 217 )L202 - 217
97X-RAY DIFFRACTION97chain 'L' and (resid 218 through 238 )L218 - 238
98X-RAY DIFFRACTION98chain 'L' and (resid 239 through 264 )L239 - 264
99X-RAY DIFFRACTION99chain 'L' and (resid 265 through 280 )L265 - 280
100X-RAY DIFFRACTION100chain 'M' and (resid -6 through 25 )M-6 - 25
101X-RAY DIFFRACTION101chain 'M' and (resid 26 through 45 )M26 - 45
102X-RAY DIFFRACTION102chain 'M' and (resid 46 through 69 )M46 - 69
103X-RAY DIFFRACTION103chain 'M' and (resid 70 through 114 )M70 - 114
104X-RAY DIFFRACTION104chain 'M' and (resid 115 through 144 )M115 - 144
105X-RAY DIFFRACTION105chain 'M' and (resid 145 through 212 )M145 - 212
106X-RAY DIFFRACTION106chain 'M' and (resid 213 through 232 )M213 - 232
107X-RAY DIFFRACTION107chain 'M' and (resid 233 through 314 )M233 - 314
108X-RAY DIFFRACTION108chain 'M' and (resid 315 through 348 )M315 - 348
109X-RAY DIFFRACTION109chain 'N' and (resid 1 through 33 )N1 - 33
110X-RAY DIFFRACTION110chain 'N' and (resid 34 through 117 )N34 - 117
111X-RAY DIFFRACTION111chain 'N' and (resid 118 through 145 )N118 - 145
112X-RAY DIFFRACTION112chain 'N' and (resid 146 through 201 )N146 - 201
113X-RAY DIFFRACTION113chain 'N' and (resid 202 through 217 )N202 - 217
114X-RAY DIFFRACTION114chain 'N' and (resid 218 through 238 )N218 - 238
115X-RAY DIFFRACTION115chain 'N' and (resid 239 through 264 )N239 - 264
116X-RAY DIFFRACTION116chain 'N' and (resid 265 through 280 )N265 - 280
117X-RAY DIFFRACTION117chain 'O' and (resid -5 through 12 )O-5 - 12
118X-RAY DIFFRACTION118chain 'O' and (resid 13 through 48 )O13 - 48
119X-RAY DIFFRACTION119chain 'O' and (resid 49 through 88 )O49 - 88
120X-RAY DIFFRACTION120chain 'O' and (resid 89 through 114 )O89 - 114
121X-RAY DIFFRACTION121chain 'O' and (resid 115 through 144 )O115 - 144
122X-RAY DIFFRACTION122chain 'O' and (resid 145 through 212 )O145 - 212
123X-RAY DIFFRACTION123chain 'O' and (resid 213 through 348 )O213 - 348
124X-RAY DIFFRACTION124chain 'P' and (resid 1 through 145 )P1 - 145
125X-RAY DIFFRACTION125chain 'P' and (resid 146 through 201 )P146 - 201
126X-RAY DIFFRACTION126chain 'P' and (resid 202 through 279 )P202 - 279

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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

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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

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