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- PDB-5oe3: Crystal structure of the N-terminal domain of PqsA in complex wit... -

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Basic information

Entry
Database: PDB / ID: 5oe3
TitleCrystal structure of the N-terminal domain of PqsA in complex with anthraniloyl-AMP (crystal form 1)
ComponentsAnthranilate--CoA ligase
KeywordsLIGASE / PQS / PqsA / Anthranilate / Anthraniloyl-AMP / Anthraniloyl-CoA / Pseudomonas Quinolone Signal / Pseudomonas aeruginosa / Quorum Sensing / Aryl-CoA ligase / ANL superfamily
Function / homology
Function and homology information


anthranilate-CoA ligase / anthranilate-CoA ligase activity / acid-thiol ligase activity / secondary metabolite biosynthetic process / ATP binding
Similarity search - Function
ANL, N-terminal domain / AMP-binding enzyme C-terminal domain / AMP-binding enzyme, C-terminal domain / AMP-binding, conserved site / Putative AMP-binding domain signature. / AMP-dependent synthetase/ligase / AMP-binding enzyme / AMP-binding enzyme, C-terminal domain superfamily
Similarity search - Domain/homology
Chem-3UK / ACETATE ION / DI(HYDROXYETHYL)ETHER / TRIETHYLENE GLYCOL / Anthranilate--CoA ligase
Similarity search - Component
Biological speciesPseudomonas aeruginosa PAO1 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.43 Å
AuthorsWitzgall, F. / Ewert, W. / Blankenfeldt, W.
CitationJournal: Chembiochem / Year: 2017
Title: Structures of the N-Terminal Domain of PqsA in Complex with Anthraniloyl- and 6-Fluoroanthraniloyl-AMP: Substrate Activation in Pseudomonas Quinolone Signal (PQS) Biosynthesis.
Authors: Witzgall, F. / Ewert, W. / Blankenfeldt, W.
History
DepositionJul 7, 2017Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 6, 2017Provider: repository / Type: Initial release
Revision 1.1Oct 25, 2017Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.2May 8, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / 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: Anthranilate--CoA ligase
B: Anthranilate--CoA ligase
C: Anthranilate--CoA ligase
D: Anthranilate--CoA ligase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)181,35531
Polymers177,5814
Non-polymers3,77427
Water43,2362400
1
A: Anthranilate--CoA ligase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,4289
Polymers44,3951
Non-polymers1,0338
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Anthranilate--CoA ligase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,1697
Polymers44,3951
Non-polymers7746
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Anthranilate--CoA ligase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,3927
Polymers44,3951
Non-polymers9976
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Anthranilate--CoA ligase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,3668
Polymers44,3951
Non-polymers9717
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)71.533, 84.448, 139.011
Angle α, β, γ (deg.)90.000, 92.600, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 2 through 12 or resid 14...
21(chain B and (resid 2 through 12 or resid 14...
31(chain C and (resid 2 through 12 or resid 14...
41(chain D and (resid 2 through 12 or resid 14...

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
11SERSERPHEPHE(chain A and (resid 2 through 12 or resid 14...AA2 - 122 - 12
12LEULEUPROPRO(chain A and (resid 2 through 12 or resid 14...AA14 - 1814 - 18
13THRTHRALAALA(chain A and (resid 2 through 12 or resid 14...AA20 - 2120 - 21
14TYRTYRLEULEU(chain A and (resid 2 through 12 or resid 14...AA23 - 3323 - 33
15CYSCYSCYSCYS(chain A and (resid 2 through 12 or resid 14...AA3535
16THRTHRTHRTHR(chain A and (resid 2 through 12 or resid 14...AA3737
17ILEILELEULEU(chain A and (resid 2 through 12 or resid 14...AA39 - 4039 - 40
18GLNGLNLEULEU(chain A and (resid 2 through 12 or resid 14...AA42 - 6042 - 60
19ASPASPPROPRO(chain A and (resid 2 through 12 or resid 14...AA62 - 6462 - 64
110ALAALAPROPRO(chain A and (resid 2 through 12 or resid 14...AA67 - 8567 - 85
111SERSERSERSER(chain A and (resid 2 through 12 or resid 14...AA8787
112GLUGLUALAALA(chain A and (resid 2 through 12 or resid 14...AA89 - 9189 - 91
113ALAALACYSCYS(chain A and (resid 2 through 12 or resid 14...AA93 - 9993 - 99
114ALAALALEULEU(chain A and (resid 2 through 12 or resid 14...AA101 - 103101 - 103
115VALVALARGARG(chain A and (resid 2 through 12 or resid 14...AA105 - 106105 - 106
116ALAALAPROPRO(chain A and (resid 2 through 12 or resid 14...AA108 - 116108 - 116
117ALAALAPHEPHE(chain A and (resid 2 through 12 or resid 14...AA118 - 134118 - 134
118LEULEUALAALA(chain A and (resid 2 through 12 or resid 14...AA136 - 143136 - 143
119LEULEUHISHIS(chain A and (resid 2 through 12 or resid 14...AA145 - 151145 - 151
120GLNGLNGLNGLN(chain A and (resid 2 through 12 or resid 14...AA153153
121PROPROALAALA(chain A and (resid 2 through 12 or resid 14...AA155 - 158155 - 158
122PHEPHETYRTYR(chain A and (resid 2 through 12 or resid 14...AA160 - 163160 - 163
123THRTHRTHRTHR(chain A and (resid 2 through 12 or resid 14...AA164164
124SERSERASPASP(chain A and (resid 2 through 12 or resid 14...AA2 - 3992 - 399
125SERSERASPASP(chain A and (resid 2 through 12 or resid 14...AA2 - 3992 - 399
126SERSERASPASP(chain A and (resid 2 through 12 or resid 14...AA2 - 3992 - 399
127SERSERASPASP(chain A and (resid 2 through 12 or resid 14...AA2 - 3992 - 399
21SERSERPHEPHE(chain B and (resid 2 through 12 or resid 14...BB2 - 122 - 12
22LEULEUPROPRO(chain B and (resid 2 through 12 or resid 14...BB14 - 1814 - 18
23THRTHRALAALA(chain B and (resid 2 through 12 or resid 14...BB20 - 2120 - 21
24TYRTYRLEULEU(chain B and (resid 2 through 12 or resid 14...BB23 - 3323 - 33
25CYSCYSCYSCYS(chain B and (resid 2 through 12 or resid 14...BB3535
26THRTHRTHRTHR(chain B and (resid 2 through 12 or resid 14...BB3737
27ILEILELEULEU(chain B and (resid 2 through 12 or resid 14...BB39 - 4039 - 40
28GLNGLNLEULEU(chain B and (resid 2 through 12 or resid 14...BB42 - 6042 - 60
29ASPASPPROPRO(chain B and (resid 2 through 12 or resid 14...BB62 - 6462 - 64
210ALAALAPROPRO(chain B and (resid 2 through 12 or resid 14...BB67 - 8567 - 85
211SERSERSERSER(chain B and (resid 2 through 12 or resid 14...BB8787
212GLUGLUALAALA(chain B and (resid 2 through 12 or resid 14...BB89 - 9189 - 91
213ALAALACYSCYS(chain B and (resid 2 through 12 or resid 14...BB93 - 9993 - 99
214ALAALALEULEU(chain B and (resid 2 through 12 or resid 14...BB101 - 103101 - 103
215VALVALARGARG(chain B and (resid 2 through 12 or resid 14...BB105 - 106105 - 106
216ALAALAPROPRO(chain B and (resid 2 through 12 or resid 14...BB108 - 116108 - 116
217ALAALAPHEPHE(chain B and (resid 2 through 12 or resid 14...BB118 - 134118 - 134
218LEULEUALAALA(chain B and (resid 2 through 12 or resid 14...BB136 - 143136 - 143
219LEULEUHISHIS(chain B and (resid 2 through 12 or resid 14...BB145 - 151145 - 151
220GLNGLNGLNGLN(chain B and (resid 2 through 12 or resid 14...BB153153
221PROPROALAALA(chain B and (resid 2 through 12 or resid 14...BB155 - 158155 - 158
222PHEPHETHRTHR(chain B and (resid 2 through 12 or resid 14...BB160 - 164160 - 164
223VALVALSERSER(chain B and (resid 2 through 12 or resid 14...BB174 - 177174 - 177
224ARGARGCYSCYS(chain B and (resid 2 through 12 or resid 14...BB179 - 185179 - 185
225ALAALALEULEU(chain B and (resid 2 through 12 or resid 14...BB187 - 192187 - 192
226ALAALAASPASP(chain B and (resid 2 through 12 or resid 14...BB194 - 199194 - 199
227LEULEULYSLYS(chain B and (resid 2 through 12 or resid 14...BB201 - 206201 - 206
228PHEPHEPHEPHE(chain B and (resid 2 through 12 or resid 14...BB208208
229GLYGLYASNASN(chain B and (resid 2 through 12 or resid 14...BB210 - 215210 - 215
230LEULEUALAALA(chain B and (resid 2 through 12 or resid 14...BB217 - 225217 - 225
231ALAALAASPASP(chain B and (resid 2 through 12 or resid 14...BB227 - 230227 - 230
232THRTHRTHRTHR(chain B and (resid 2 through 12 or resid 14...BB232232
233PROPROGLUGLU(chain B and (resid 2 through 12 or resid 14...BB234 - 237234 - 237
234VALVALPHEPHE(chain B and (resid 2 through 12 or resid 14...BB239 - 246239 - 246
235PROPROPROPRO(chain B and (resid 2 through 12 or resid 14...BB248248
236VALVALARGARG(chain B and (resid 2 through 12 or resid 14...BB250 - 262250 - 262
237GLNGLNALAALA(chain B and (resid 2 through 12 or resid 14...BB264 - 265264 - 265
238GLUGLULEULEU(chain B and (resid 2 through 12 or resid 14...BB267 - 269267 - 269
239SERSERILEILE(chain B and (resid 2 through 12 or resid 14...BB271 - 297271 - 297
240ASPASPHISHIS(chain B and (resid 2 through 12 or resid 14...BB299 - 308299 - 308
241PHEPHEPHEPHE(chain B and (resid 2 through 12 or resid 14...BB310310
242ALAALAASNASN(chain B and (resid 2 through 12 or resid 14...BB312 - 313312 - 313
243PROPROCYSCYS(chain B and (resid 2 through 12 or resid 14...BB315 - 332315 - 332
244LEULEUARGARG(chain B and (resid 2 through 12 or resid 14...BB334 - 347334 - 347
245GLYGLYVALVAL(chain B and (resid 2 through 12 or resid 14...BB349 - 353349 - 353
246GLYGLYSERSER(chain B and (resid 2 through 12 or resid 14...BB355 - 359355 - 359
247GLYGLYASPASP(chain B and (resid 2 through 12 or resid 14...BB361 - 387361 - 387
248SERSERTYRTYR(chain B and (resid 2 through 12 or resid 14...BB389 - 392389 - 392
249HISHISASPASP(chain B and (resid 2 through 12 or resid 14...BB394 - 399394 - 399
31SERSERPHEPHE(chain C and (resid 2 through 12 or resid 14...CC2 - 122 - 12
32LEULEUPROPRO(chain C and (resid 2 through 12 or resid 14...CC14 - 1814 - 18
33THRTHRALAALA(chain C and (resid 2 through 12 or resid 14...CC20 - 2120 - 21
34TYRTYRLEULEU(chain C and (resid 2 through 12 or resid 14...CC23 - 3323 - 33
35CYSCYSCYSCYS(chain C and (resid 2 through 12 or resid 14...CC3535
36THRTHRTHRTHR(chain C and (resid 2 through 12 or resid 14...CC3737
37ILEILELEULEU(chain C and (resid 2 through 12 or resid 14...CC39 - 4039 - 40
38GLNGLNLEULEU(chain C and (resid 2 through 12 or resid 14...CC42 - 6042 - 60
39ASPASPPROPRO(chain C and (resid 2 through 12 or resid 14...CC62 - 6462 - 64
310ALAALAPROPRO(chain C and (resid 2 through 12 or resid 14...CC67 - 8567 - 85
311SERSERSERSER(chain C and (resid 2 through 12 or resid 14...CC8787
312GLUGLUALAALA(chain C and (resid 2 through 12 or resid 14...CC89 - 9189 - 91
313ALAALACYSCYS(chain C and (resid 2 through 12 or resid 14...CC93 - 9993 - 99
314ALAALALEULEU(chain C and (resid 2 through 12 or resid 14...CC101 - 103101 - 103
315VALVALARGARG(chain C and (resid 2 through 12 or resid 14...CC105 - 106105 - 106
316ALAALAPROPRO(chain C and (resid 2 through 12 or resid 14...CC108 - 116108 - 116
317ALAALAPHEPHE(chain C and (resid 2 through 12 or resid 14...CC118 - 134118 - 134
318LEULEUALAALA(chain C and (resid 2 through 12 or resid 14...CC136 - 143136 - 143
319LEULEUHISHIS(chain C and (resid 2 through 12 or resid 14...CC145 - 151145 - 151
320GLNGLNGLNGLN(chain C and (resid 2 through 12 or resid 14...CC153153
321PROPROALAALA(chain C and (resid 2 through 12 or resid 14...CC155 - 158155 - 158
322PHEPHETYRTYR(chain C and (resid 2 through 12 or resid 14...CC160 - 163160 - 163
323THRTHRTHRTHR(chain C and (resid 2 through 12 or resid 14...CC164164
324SERSERASPASP(chain C and (resid 2 through 12 or resid 14...CC2 - 3992 - 399
325SERSERASPASP(chain C and (resid 2 through 12 or resid 14...CC2 - 3992 - 399
326SERSERASPASP(chain C and (resid 2 through 12 or resid 14...CC2 - 3992 - 399
327SERSERASPASP(chain C and (resid 2 through 12 or resid 14...CC2 - 3992 - 399
41SERSERPHEPHE(chain D and (resid 2 through 12 or resid 14...DD2 - 122 - 12
42LEULEUPROPRO(chain D and (resid 2 through 12 or resid 14...DD14 - 1814 - 18
43THRTHRALAALA(chain D and (resid 2 through 12 or resid 14...DD20 - 2120 - 21
44TYRTYRLEULEU(chain D and (resid 2 through 12 or resid 14...DD23 - 3323 - 33
45CYSCYSCYSCYS(chain D and (resid 2 through 12 or resid 14...DD3535
46THRTHRTHRTHR(chain D and (resid 2 through 12 or resid 14...DD3737
47ILEILELEULEU(chain D and (resid 2 through 12 or resid 14...DD39 - 4039 - 40
48GLNGLNLEULEU(chain D and (resid 2 through 12 or resid 14...DD42 - 6042 - 60
49ASPASPPROPRO(chain D and (resid 2 through 12 or resid 14...DD62 - 6462 - 64
410ALAALAPROPRO(chain D and (resid 2 through 12 or resid 14...DD67 - 8567 - 85
411SERSERSERSER(chain D and (resid 2 through 12 or resid 14...DD8787
412GLUGLUALAALA(chain D and (resid 2 through 12 or resid 14...DD89 - 9189 - 91
413ALAALACYSCYS(chain D and (resid 2 through 12 or resid 14...DD93 - 9993 - 99
414ALAALALEULEU(chain D and (resid 2 through 12 or resid 14...DD101 - 103101 - 103
415VALVALARGARG(chain D and (resid 2 through 12 or resid 14...DD105 - 106105 - 106
416ALAALAPROPRO(chain D and (resid 2 through 12 or resid 14...DD108 - 116108 - 116
417ALAALAPHEPHE(chain D and (resid 2 through 12 or resid 14...DD118 - 134118 - 134
418LEULEUALAALA(chain D and (resid 2 through 12 or resid 14...DD136 - 143136 - 143
419LEULEUHISHIS(chain D and (resid 2 through 12 or resid 14...DD145 - 151145 - 151
420GLNGLNGLNGLN(chain D and (resid 2 through 12 or resid 14...DD153153
421PROPROALAALA(chain D and (resid 2 through 12 or resid 14...DD155 - 158155 - 158
422PHEPHETYRTYR(chain D and (resid 2 through 12 or resid 14...DD160 - 163160 - 163
423THRTHRTHRTHR(chain D and (resid 2 through 12 or resid 14...DD164164
424SERSERASPASP(chain D and (resid 2 through 12 or resid 14...DD2 - 3992 - 399
425SERSERASPASP(chain D and (resid 2 through 12 or resid 14...DD2 - 3992 - 399
426SERSERASPASP(chain D and (resid 2 through 12 or resid 14...DD2 - 3992 - 399
427SERSERASPASP(chain D and (resid 2 through 12 or resid 14...DD2 - 3992 - 399

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
Anthranilate--CoA ligase


Mass: 44395.195 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa PAO1 (bacteria) / Gene: pqsA, PA0996 / Production host: Escherichia coli (E. coli) / References: UniProt: Q9I4X3, anthranilate-CoA ligase

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Non-polymers , 6 types, 2427 molecules

#2: Chemical
ChemComp-3UK / 5'-O-[(S)-[(2-aminobenzoyl)oxy](hydroxy)phosphoryl]adenosine


Mass: 466.342 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C17H19N6O8P
#3: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C4H10O3
#4: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C2H6O2
#5: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H3O2
#6: Chemical ChemComp-PGE / TRIETHYLENE GLYCOL


Mass: 150.173 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H14O4
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2400 / 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: 2.36 Å3/Da / Density % sol: 47.92 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.3
Details: 100 mM tri-sodium citrate (pH 6.3), 200 mM ammonium acetate, 24.5% PEG3350

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Feb 23, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.43→48.71 Å / Num. obs: 304224 / % possible obs: 100 % / Redundancy: 6.6 % / Biso Wilson estimate: 11.36 Å2 / CC1/2: 0.993 / Rmerge(I) obs: 0.16 / Rpim(I) all: 0.067 / Rrim(I) all: 0.173 / Net I/σ(I): 7.1
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsCC1/2Rpim(I) allRrim(I) all% possible all
1.43-1.456.91.0080.6370.4131.092100
7.83-48.716.60.1020.9930.0420.1199.5

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Processing

Software
NameVersionClassification
Aimless0.5.23data scaling
PHENIX1.12rc2_2821refinement
PDB_EXTRACT3.22data extraction
XDSdata reduction
PHASERphasing
Coot0.8.8model building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.43→48.708 Å / SU ML: 0.16 / Cross valid method: FREE R-VALUE / σ(F): 1.99 / Phase error: 21.94
RfactorNum. reflection% reflection
Rfree0.2158 14963 4.92 %
Rwork0.1896 --
obs0.1909 304155 99.98 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 101.19 Å2 / Biso mean: 17.0949 Å2 / Biso min: 3.55 Å2
Refinement stepCycle: final / Resolution: 1.43→48.708 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12071 0 525 2402 14998
Biso mean--19.11 25.68 -
Num. residues----1574
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00413383
X-RAY DIFFRACTIONf_angle_d0.7418281
X-RAY DIFFRACTIONf_chiral_restr0.0691955
X-RAY DIFFRACTIONf_plane_restr0.0052511
X-RAY DIFFRACTIONf_dihedral_angle_d21.7195112
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A7379X-RAY DIFFRACTION6.947TORSIONAL
12B7379X-RAY DIFFRACTION6.947TORSIONAL
13C7379X-RAY DIFFRACTION6.947TORSIONAL
14D7379X-RAY DIFFRACTION6.947TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30 / % reflection obs: 100 %

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all
1.43-1.44630.29995350.2746954910084
1.4463-1.46330.28625300.272956910099
1.4633-1.48110.27965140.2553959910113
1.4811-1.49990.27464850.25961210097
1.4999-1.51960.28464790.2489964310122
1.5196-1.54040.25665010.2382958510086
1.5404-1.56240.26285340.2318961410148
1.5624-1.58570.25984770.2305960210079
1.5857-1.61050.25324630.2227962810091
1.6105-1.63690.24714890.2174959910088
1.6369-1.66520.25055160.213960010116
1.6652-1.69540.24794750.2072969610171
1.6954-1.72810.23175140.2076956810082
1.7281-1.76330.22365000.2014960710107
1.7633-1.80170.22534940.1996960010094
1.8017-1.84360.22414960.1965965910155
1.8436-1.88970.21984600.1914966110121
1.8897-1.94080.21315330.1861959110124
1.9408-1.99790.22525100.1879958010090
1.9979-2.06240.20864880.1791967210160
2.0624-2.13610.20295030.1801961310116
2.1361-2.22160.19294890.1768969310182
2.2216-2.32270.19614810.1751966210143
2.3227-2.44520.20034920.169962110113
2.4452-2.59840.19434940.1741967010164
2.5984-2.7990.21045090.1803968210191
2.799-3.08060.20534810.175972710208
3.0806-3.52630.20094800.1722970910189
3.5263-4.44230.18675010.1636975010251
4.4423-48.73590.20085400.1836983110371
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)
10.3198-0.0140.17790.20060.12310.1670.0648-0.030.13940.037-0.04930.0827-0.0598-0.0664-0.02420.09650.01580.03110.0624-0.01370.094913.90515.074917.9034
20.19320.01380.05520.2204-0.17170.14430.02810.02750.0528-0.0272-0.00190.1244-0.0009-0.10760.05930.08050.0150.00240.05610.00680.098111.5581-0.26637.9017
30.36060.087-0.04290.6886-0.05730.56850.01030.05060.0105-0.11760.03060.0311-0.0314-0.07150.00040.1015-0.0024-0.00310.05690.00320.072416.2568-6.67753.1071
40.34910.04640.15420.1825-0.10580.28410.0939-0.0171-0.06480.0142-0.0694-0.00940.07330.06820.00510.0831-0.0013-0.00590.0697-0.00050.059725.4418-7.776417.8253
50.2250.09050.16380.05650.01040.14590.0333-0.01610.05990.04510.0282-0.01440.00550.0620.00050.0859-0.00530.0180.061-0.01130.075526.8037.041613.0449
60.44020.0392-0.29230.0649-0.12270.38630.1092-0.0590.23310.0336-0.0522-0.0045-0.17210.08170.06990.1478-0.01790.04620.0601-0.00670.101939.202514.810211.8271
70.40720.0134-0.28730.1271-0.03570.24990.0278-0.1303-0.05090.0592-0.0427-0.03310.00390.1299-0.0010.0959-0.0152-0.01020.09520.00210.050839.50080.554525.0145
80.2819-0.02610.00430.2913-0.18780.225-0.0301-0.1048-0.07780.00330.0107-0.09750.07510.12290.00110.09660.0301-0.00970.10440.00860.095740.7373-14.191924.8981
90.2017-0.18690.04770.4149-0.18260.41340.13850.0345-0.20140.0159-0.0394-0.21850.12980.17550.04970.15620.0188-0.02870.13030.01390.127742.9444-11.335322.4361
100.2416-0.03370.21570.1697-0.09390.2470.06280.0350.2109-0.0457-0.0248-0.136-0.03810.11790.01040.1137-0.03240.03650.12020.00710.158254.60358.584251.423
110.12780.0984-0.07220.67410.26660.293-0.0305-0.10110.1510.11980.0753-0.1268-0.00020.15710.06630.0406-0.02690.00450.0923-0.0250.110156.42162.872162.0403
120.4948-0.07910.19440.5276-0.03660.2683-0.0136-0.10290.020.12670.0312-0.0522-0.06980.1117-0.02660.0897-0.00040.00370.1051-0.01460.086452.2616-2.989966.3576
130.15470.0188-0.04080.058-0.07030.0910.00960.0584-0.0274-0.0208-0.06050.0126-0.03240.0623-0.00010.05790.0116-0.00280.0763-0.00050.070642.7396-4.847251.8988
140.371-0.0830.10670.12640.16090.29610.0499-0.03390.160.03070.005-0.0342-0.03620.10380.03190.0658-0.01550.01370.0683-0.00070.093241.611910.004955.6425
150.7155-0.0896-0.3610.2890.07340.46060.19270.12820.2103-0.0863-0.0521-0.0676-0.2083-0.13260.32550.10210.00520.03930.04490.01560.082529.116312.262951.926
160.23530.09320.05880.1385-0.01580.137-0.07220.1316-0.0748-0.06920.0196-0.00510.0425-0.0434-0.0670.0869-0.0304-0.01290.1035-0.00570.071828.2099-11.512745.378
170.3690.23810.02710.25030.13020.27650.0425-0.095-0.12670.0020.04420.04840.0761-0.17640.02170.0932-0.0213-0.00510.13270.01140.091425.0516-7.84547.2097
180.73180.21560.15230.14540.01160.38220.0604-0.1203-0.4859-0.0741-0.0036-0.2527-0.01990.24110.25050.07260.0464-0.04050.02380.06090.148923.217539.268212.6264
190.6240.1145-0.13750.2831-0.13110.3111-0.03030.085-0.0405-0.08650.0218-0.03990.09610.0548-0.00010.10890.0019-0.00550.0689-0.00470.079819.538447.26982.6041
200.55490.3195-0.0590.1983-0.00660.30740.1039-0.2105-0.13430.0571-0.0948-0.07220.0534-0.00610.00650.0812-0.0169-0.01420.07670.01990.06619.103242.642816.986
210.1262-0.1473-0.13070.19210.17350.15790.25230.1134-0.5993-0.13620.00330.0480.0856-0.00820.56410.17690.0233-0.11130.1161-0.01660.30765.712928.02435.2216
220.6925-0.050.34460.1424-0.0730.26150.2056-0.2129-0.26980.0154-0.10940.03150.2169-0.10580.19770.1402-0.0354-0.04070.08120.02350.0741-4.832533.581419.4153
230.16570.0598-0.02030.1525-0.00350.1441-0.0313-0.10940.123-0.0477-0.00940.0695-0.0061-0.1238-0.04550.07790.01430.00970.1248-0.02550.0967-4.803356.379624.3146
240.3732-0.2501-0.02830.3059-0.10060.08530.04470.02340.11340.01220.0170.0903-0.0769-0.17810.00330.1123-0.0130.01160.1126-0.01230.091-7.924352.811322.4168
250.2117-0.1477-0.05210.2501-0.04540.21730.06230.0474-0.2675-0.0827-0.00160.15060.1057-0.10820.05450.0867-0.024-0.04220.08850.00090.140846.580240.120250.8558
260.44820.04320.07360.3635-0.22510.1618-0.0336-0.0916-0.18780.05180.09210.13740.0739-0.08260.05950.0767-0.0132-0.00230.09350.02710.129944.287245.413761.3865
270.5095-0.42270.23920.3448-0.28270.3531-0.085-0.2092-0.0710.1140.1169-0.02590.0142-0.0349-0.00730.07010.0189-0.0110.0973-0.00110.065253.930752.984166.419
280.4519-0.0653-0.19390.69240.07880.2849-0.0042-0.1426-0.00790.17940.01870.06640.0969-0.0401-0.01970.1375-0.00090.00510.16820.03580.120844.575949.223167.0873
290.3371-0.24270.06220.204-0.07870.04270.0542-0.0067-0.01710.0123-0.0154-0.0220.002-0.07340.00940.0698-0.0037-0.00620.0662-0.00810.063759.563546.940152.5503
300.39190.02650.18420.2081-0.13650.18210.1446-0.035-0.2567-0.0038-0.04560.06610.08510.00470.1670.0973-0.0033-0.05520.06170.00430.123367.880332.979556.8781
310.2464-0.03890.2160.2092-0.08310.16530.06550.1079-0.0561-0.0422-0.0116-0.02660.06280.16320.01980.08190.0313-0.00320.1049-0.01970.059572.291645.29344.4133
320.23030.0758-0.05660.16590.05240.1316-0.03060.08330.0964-0.05530.0132-0.0404-0.10780.1124-0.05840.0838-0.01820.01730.1410.00780.081473.204160.639945.4634
330.24110.1867-0.00890.2149-0.08420.14620.01640.0080.09550.06930.0165-0.1431-0.09480.23750.00190.0699-0.0199-0.01020.1317-0.00010.087675.993257.050747.4635
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 2 through 27 )A2 - 27
2X-RAY DIFFRACTION2chain 'A' and (resid 28 through 63 )A28 - 63
3X-RAY DIFFRACTION3chain 'A' and (resid 64 through 157 )A64 - 157
4X-RAY DIFFRACTION4chain 'A' and (resid 158 through 189 )A158 - 189
5X-RAY DIFFRACTION5chain 'A' and (resid 190 through 235 )A190 - 235
6X-RAY DIFFRACTION6chain 'A' and (resid 236 through 293 )A236 - 293
7X-RAY DIFFRACTION7chain 'A' and (resid 294 through 335 )A294 - 335
8X-RAY DIFFRACTION8chain 'A' and (resid 336 through 366 )A336 - 366
9X-RAY DIFFRACTION9chain 'A' and (resid 367 through 399 )A367 - 399
10X-RAY DIFFRACTION10chain 'B' and (resid 2 through 27 )B2 - 27
11X-RAY DIFFRACTION11chain 'B' and (resid 28 through 63 )B28 - 63
12X-RAY DIFFRACTION12chain 'B' and (resid 64 through 157 )B64 - 157
13X-RAY DIFFRACTION13chain 'B' and (resid 158 through 189 )B158 - 189
14X-RAY DIFFRACTION14chain 'B' and (resid 190 through 235 )B190 - 235
15X-RAY DIFFRACTION15chain 'B' and (resid 236 through 335 )B236 - 335
16X-RAY DIFFRACTION16chain 'B' and (resid 336 through 366 )B336 - 366
17X-RAY DIFFRACTION17chain 'B' and (resid 367 through 399 )B367 - 399
18X-RAY DIFFRACTION18chain 'C' and (resid 2 through 63 )C2 - 63
19X-RAY DIFFRACTION19chain 'C' and (resid 64 through 155 )C64 - 155
20X-RAY DIFFRACTION20chain 'C' and (resid 156 through 223 )C156 - 223
21X-RAY DIFFRACTION21chain 'C' and (resid 224 through 246 )C224 - 246
22X-RAY DIFFRACTION22chain 'C' and (resid 247 through 335 )C247 - 335
23X-RAY DIFFRACTION23chain 'C' and (resid 336 through 366 )C336 - 366
24X-RAY DIFFRACTION24chain 'C' and (resid 367 through 399 )C367 - 399
25X-RAY DIFFRACTION25chain 'D' and (resid 2 through 27 )D2 - 27
26X-RAY DIFFRACTION26chain 'D' and (resid 28 through 63 )D28 - 63
27X-RAY DIFFRACTION27chain 'D' and (resid 64 through 106 )D64 - 106
28X-RAY DIFFRACTION28chain 'D' and (resid 107 through 157 )D107 - 157
29X-RAY DIFFRACTION29chain 'D' and (resid 158 through 209 )D158 - 209
30X-RAY DIFFRACTION30chain 'D' and (resid 210 through 293 )D210 - 293
31X-RAY DIFFRACTION31chain 'D' and (resid 294 through 335 )D294 - 335
32X-RAY DIFFRACTION32chain 'D' and (resid 336 through 366 )D336 - 366
33X-RAY DIFFRACTION33chain 'D' and (resid 367 through 399 )D367 - 399

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