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- PDB-7fea: PY14 in complex with Col-D -

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Basic information

Entry
Database: PDB / ID: 7fea
TitlePY14 in complex with Col-D
ComponentsAcetyl-CoA C-acyltransferase
KeywordsTRANSFERASE / Acetyl-CoA acetyltransferase
Function / homology
Function and homology information


acyltransferase activity, transferring groups other than amino-acyl groups
Similarity search - Function
Thiolase, active site / Thiolases active site. / Thiolase, conserved site / Thiolases signature 2. / Thiolase / Thiolase, C-terminal / Thiolase, C-terminal domain / Thiolase, N-terminal / Thiolase, N-terminal domain / Thiolase-like
Similarity search - Domain/homology
Chem-3KI / Acetyl-CoA C-acyltransferase
Similarity search - Component
Biological speciesMassilia sp. YMA4 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.4 Å
AuthorsLin, C.C. / Ko, T.P. / Huang, K.F. / Yang, Y.L.
Funding support Taiwan, 1items
OrganizationGrant numberCountry
Academia Sinica (Taiwan)MOST 104-2320-B-001-019-MY2 Taiwan
CitationJournal: Commun Biol / Year: 2022
Title: Integrated omics approach to unveil antifungal bacterial polyynes as acetyl-CoA acetyltransferase inhibitors.
Authors: Lin, C.C. / Hoo, S.Y. / Ma, L.T. / Lin, C. / Huang, K.F. / Ho, Y.N. / Sun, C.H. / Lee, H.J. / Chen, P.Y. / Shu, L.J. / Wang, B.W. / Hsu, W.C. / Ko, T.P. / Yang, Y.L.
History
DepositionJul 19, 2021Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jul 27, 2022Provider: repository / Type: Initial release
Revision 1.1Oct 19, 2022Group: Database references / Category: citation / citation_author
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
Revision 1.2Nov 29, 2023Group: 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Acetyl-CoA C-acyltransferase
B: Acetyl-CoA C-acyltransferase
C: Acetyl-CoA C-acyltransferase
D: Acetyl-CoA C-acyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)171,5358
Polymers170,4294
Non-polymers1,1054
Water30,1031671
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area14900 Å2
ΔGint-78 kcal/mol
Surface area50430 Å2
MethodPISA
Unit cell
Length a, b, c (Å)66.943, 77.741, 98.117
Angle α, β, γ (deg.)70.758, 81.781, 64.995
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41

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
11VALVALPHEPHE(chain 'A' and (resid 2 through 19 or resid 21...AA2 - 192 - 19
12GLYGLYLEULEU(chain 'A' and (resid 2 through 19 or resid 21...AA21 - 4021 - 40
13ARGARGILEILE(chain 'A' and (resid 2 through 19 or resid 21...AA42 - 10442 - 104
14SERSERASNASN(chain 'A' and (resid 2 through 19 or resid 21...AA106 - 119106 - 119
15ASPASPLEULEU(chain 'A' and (resid 2 through 19 or resid 21...AA121 - 126121 - 126
16PROPROPROPRO(chain 'A' and (resid 2 through 19 or resid 21...AA128128
17LEULEUARGARG(chain 'A' and (resid 2 through 19 or resid 21...AA130 - 135130 - 135
18GLYGLYSERSER(chain 'A' and (resid 2 through 19 or resid 21...AA137 - 155137 - 155
19GLNGLNARGARG(chain 'A' and (resid 2 through 19 or resid 21...AA157 - 174157 - 174
110ALAALAASPASP(chain 'A' and (resid 2 through 19 or resid 21...AA176 - 178176 - 178
111PHEPHETHRTHR(chain 'A' and (resid 2 through 19 or resid 21...AA180 - 183180 - 183
112GLNGLNGLNGLN(chain 'A' and (resid 2 through 19 or resid 21...AA185185
113ARGARGPROPRO(chain 'A' and (resid 2 through 19 or resid 21...AA187 - 203187 - 203
114THRTHRPROPRO(chain 'A' and (resid 2 through 19 or resid 21...AA205 - 223205 - 223
115THRTHRARGARG(chain 'A' and (resid 2 through 19 or resid 21...AA225 - 238225 - 238
116GLYGLYLEULEU(chain 'A' and (resid 2 through 19 or resid 21...AA241 - 271241 - 271
117PROPROLEULEU(chain 'A' and (resid 2 through 19 or resid 21...AA273 - 275273 - 275
118ILEILELEULEU(chain 'A' and (resid 2 through 19 or resid 21...AA277 - 302277 - 302
119ALAALATRPTRP(chain 'A' and (resid 2 through 19 or resid 21...AA305 - 307305 - 307
120VALVALASPASP(chain 'A' and (resid 2 through 19 or resid 21...AA309 - 330309 - 330
121LEULEUPROPRO(chain 'A' and (resid 2 through 19 or resid 21...AA332 - 336332 - 336
122ARGARGGLYGLY(chain 'A' and (resid 2 through 19 or resid 21...AA338 - 353338 - 353
123GLYGLYTHRTHR(chain 'A' and (resid 2 through 19 or resid 21...AA356 - 361356 - 361
124VALVALGLUGLU(chain 'A' and (resid 2 through 19 or resid 21...AA363 - 372363 - 372
125ARGARGLEULEU(chain 'A' and (resid 2 through 19 or resid 21...AA374 - 379374 - 379
126GLYGLYLEULEU(chain 'A' and (resid 2 through 19 or resid 21...AA383 - 396383 - 396
1273KI3KI3KI3KI(chain 'A' and (resid 2 through 19 or resid 21...AE501
21VALVALPHEPHE(chain 'B' and (resid 2 through 19 or resid 21...BB2 - 192 - 19
22GLYGLYLEULEU(chain 'B' and (resid 2 through 19 or resid 21...BB21 - 4021 - 40
23ARGARGILEILE(chain 'B' and (resid 2 through 19 or resid 21...BB42 - 10442 - 104
24SERSERASNASN(chain 'B' and (resid 2 through 19 or resid 21...BB106 - 119106 - 119
25ASPASPLEULEU(chain 'B' and (resid 2 through 19 or resid 21...BB121 - 126121 - 126
26PROPROPROPRO(chain 'B' and (resid 2 through 19 or resid 21...BB128128
27LEULEUARGARG(chain 'B' and (resid 2 through 19 or resid 21...BB130 - 135130 - 135
28GLYGLYSERSER(chain 'B' and (resid 2 through 19 or resid 21...BB137 - 155137 - 155
29GLNGLNARGARG(chain 'B' and (resid 2 through 19 or resid 21...BB157 - 174157 - 174
210ALAALAASPASP(chain 'B' and (resid 2 through 19 or resid 21...BB176 - 178176 - 178
211PHEPHETHRTHR(chain 'B' and (resid 2 through 19 or resid 21...BB180 - 183180 - 183
212GLNGLNGLNGLN(chain 'B' and (resid 2 through 19 or resid 21...BB185185
213ARGARGPROPRO(chain 'B' and (resid 2 through 19 or resid 21...BB187 - 203187 - 203
214THRTHRPROPRO(chain 'B' and (resid 2 through 19 or resid 21...BB205 - 223205 - 223
215THRTHRARGARG(chain 'B' and (resid 2 through 19 or resid 21...BB225 - 238225 - 238
216GLYGLYLEULEU(chain 'B' and (resid 2 through 19 or resid 21...BB241 - 271241 - 271
217PROPROLEULEU(chain 'B' and (resid 2 through 19 or resid 21...BB273 - 275273 - 275
218ILEILELEULEU(chain 'B' and (resid 2 through 19 or resid 21...BB277 - 302277 - 302
219ALAALATRPTRP(chain 'B' and (resid 2 through 19 or resid 21...BB305 - 307305 - 307
220VALVALASPASP(chain 'B' and (resid 2 through 19 or resid 21...BB309 - 330309 - 330
221LEULEUPROPRO(chain 'B' and (resid 2 through 19 or resid 21...BB332 - 336332 - 336
222ARGARGGLYGLY(chain 'B' and (resid 2 through 19 or resid 21...BB338 - 353338 - 353
223GLYGLYTHRTHR(chain 'B' and (resid 2 through 19 or resid 21...BB356 - 361356 - 361
224VALVALGLUGLU(chain 'B' and (resid 2 through 19 or resid 21...BB363 - 372363 - 372
225ARGARGLEULEU(chain 'B' and (resid 2 through 19 or resid 21...BB374 - 379374 - 379
226GLYGLYLEULEU(chain 'B' and (resid 2 through 19 or resid 21...BB383 - 396383 - 396
2273KI3KI3KI3KI(chain 'B' and (resid 2 through 19 or resid 21...BF501
31VALVALPHEPHE(chain 'C' and (resid 2 through 19 or resid 21...CC2 - 192 - 19
32GLYGLYLEULEU(chain 'C' and (resid 2 through 19 or resid 21...CC21 - 4021 - 40
33ARGARGILEILE(chain 'C' and (resid 2 through 19 or resid 21...CC42 - 10442 - 104
34SERSERASNASN(chain 'C' and (resid 2 through 19 or resid 21...CC106 - 119106 - 119
35ASPASPLEULEU(chain 'C' and (resid 2 through 19 or resid 21...CC121 - 126121 - 126
36PROPROPROPRO(chain 'C' and (resid 2 through 19 or resid 21...CC128128
37LEULEUARGARG(chain 'C' and (resid 2 through 19 or resid 21...CC130 - 135130 - 135
38GLYGLYSERSER(chain 'C' and (resid 2 through 19 or resid 21...CC137 - 155137 - 155
39GLNGLNARGARG(chain 'C' and (resid 2 through 19 or resid 21...CC157 - 174157 - 174
310ALAALAASPASP(chain 'C' and (resid 2 through 19 or resid 21...CC176 - 178176 - 178
311PHEPHETHRTHR(chain 'C' and (resid 2 through 19 or resid 21...CC180 - 183180 - 183
312GLNGLNGLNGLN(chain 'C' and (resid 2 through 19 or resid 21...CC185185
313ARGARGPROPRO(chain 'C' and (resid 2 through 19 or resid 21...CC187 - 203187 - 203
314THRTHRPROPRO(chain 'C' and (resid 2 through 19 or resid 21...CC205 - 223205 - 223
315THRTHRARGARG(chain 'C' and (resid 2 through 19 or resid 21...CC225 - 238225 - 238
316GLYGLYLEULEU(chain 'C' and (resid 2 through 19 or resid 21...CC241 - 271241 - 271
317PROPROLEULEU(chain 'C' and (resid 2 through 19 or resid 21...CC273 - 275273 - 275
318ILEILELEULEU(chain 'C' and (resid 2 through 19 or resid 21...CC277 - 302277 - 302
319ALAALATRPTRP(chain 'C' and (resid 2 through 19 or resid 21...CC305 - 307305 - 307
320VALVALASPASP(chain 'C' and (resid 2 through 19 or resid 21...CC309 - 330309 - 330
321LEULEUPROPRO(chain 'C' and (resid 2 through 19 or resid 21...CC332 - 336332 - 336
322ARGARGGLYGLY(chain 'C' and (resid 2 through 19 or resid 21...CC338 - 353338 - 353
323GLYGLYTHRTHR(chain 'C' and (resid 2 through 19 or resid 21...CC356 - 361356 - 361
324VALVALGLUGLU(chain 'C' and (resid 2 through 19 or resid 21...CC363 - 372363 - 372
325ARGARGLEULEU(chain 'C' and (resid 2 through 19 or resid 21...CC374 - 379374 - 379
326GLYGLYLEULEU(chain 'C' and (resid 2 through 19 or resid 21...CC383 - 396383 - 396
3273KI3KI3KI3KI(chain 'C' and (resid 2 through 19 or resid 21...CG501
41VALVALPHEPHE(chain 'D' and (resid 2 through 19 or resid 21...DD2 - 192 - 19
42GLYGLYLEULEU(chain 'D' and (resid 2 through 19 or resid 21...DD21 - 4021 - 40
43ARGARGILEILE(chain 'D' and (resid 2 through 19 or resid 21...DD42 - 10442 - 104
44SERSERASNASN(chain 'D' and (resid 2 through 19 or resid 21...DD106 - 119106 - 119
45ASPASPLEULEU(chain 'D' and (resid 2 through 19 or resid 21...DD121 - 126121 - 126
46PROPROPROPRO(chain 'D' and (resid 2 through 19 or resid 21...DD128128
47LEULEUARGARG(chain 'D' and (resid 2 through 19 or resid 21...DD130 - 135130 - 135
48GLYGLYSERSER(chain 'D' and (resid 2 through 19 or resid 21...DD137 - 155137 - 155
49GLNGLNARGARG(chain 'D' and (resid 2 through 19 or resid 21...DD157 - 174157 - 174
410ALAALAASPASP(chain 'D' and (resid 2 through 19 or resid 21...DD176 - 178176 - 178
411PHEPHETHRTHR(chain 'D' and (resid 2 through 19 or resid 21...DD180 - 183180 - 183
412GLNGLNGLNGLN(chain 'D' and (resid 2 through 19 or resid 21...DD185185
413ARGARGPROPRO(chain 'D' and (resid 2 through 19 or resid 21...DD187 - 203187 - 203
414THRTHRPROPRO(chain 'D' and (resid 2 through 19 or resid 21...DD205 - 223205 - 223
415THRTHRARGARG(chain 'D' and (resid 2 through 19 or resid 21...DD225 - 238225 - 238
416GLYGLYLEULEU(chain 'D' and (resid 2 through 19 or resid 21...DD241 - 271241 - 271
417PROPROLEULEU(chain 'D' and (resid 2 through 19 or resid 21...DD273 - 275273 - 275
418ILEILELEULEU(chain 'D' and (resid 2 through 19 or resid 21...DD277 - 302277 - 302
419ALAALATRPTRP(chain 'D' and (resid 2 through 19 or resid 21...DD305 - 307305 - 307
420VALVALASPASP(chain 'D' and (resid 2 through 19 or resid 21...DD309 - 330309 - 330
421LEULEUPROPRO(chain 'D' and (resid 2 through 19 or resid 21...DD332 - 336332 - 336
422ARGARGGLYGLY(chain 'D' and (resid 2 through 19 or resid 21...DD338 - 353338 - 353
423GLYGLYTHRTHR(chain 'D' and (resid 2 through 19 or resid 21...DD356 - 361356 - 361
424VALVALGLUGLU(chain 'D' and (resid 2 through 19 or resid 21...DD363 - 372363 - 372
425ARGARGLEULEU(chain 'D' and (resid 2 through 19 or resid 21...DD374 - 379374 - 379
426GLYGLYLEULEU(chain 'D' and (resid 2 through 19 or resid 21...DD383 - 396383 - 396
4273KI3KI3KI3KI(chain 'D' and (resid 2 through 19 or resid 21...DH501

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Components

#1: Protein
Acetyl-CoA C-acyltransferase


Mass: 42607.332 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Massilia sp. YMA4 (bacteria) / Gene: DPH57_23275 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A7U5Y2I6
#2: Chemical
ChemComp-3KI / (6~{R},7~{R},9~{E})-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid


Mass: 276.328 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C16H20O4 / Feature type: SUBJECT OF INVESTIGATION
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1671 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 2.64 Å3/Da / Density % sol: 53.41 %
Crystal growTemperature: 283 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 0.2 M sodium malonate, 20% (w/v) polyethylene glycol 3350, 0.1 M Bis-tris propane pH 6.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: NSRRC / Beamline: TPS 05A / Wavelength: 1 Å
DetectorType: RAYONIX MX300HE / Detector: CCD / Date: Aug 30, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.4→30 Å / Num. obs: 314912 / % possible obs: 94.8 % / Redundancy: 2.9 % / Biso Wilson estimate: 13.93 Å2 / CC1/2: 0.914 / Rmerge(I) obs: 0.056 / Rpim(I) all: 0.04 / Net I/σ(I): 16.3
Reflection shellResolution: 1.4→1.45 Å / Redundancy: 2.5 % / Rmerge(I) obs: 0.553 / Mean I/σ(I) obs: 2 / Num. unique obs: 28574 / CC1/2: 0.727 / Rpim(I) all: 0.404 / % possible all: 86

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
PHASERphasing
HKL-2000data collection
HKL-2000data scaling
HKL-2000data reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4N44

4n44


Resolution: 1.4→27.16 Å / SU ML: 0.1123 / Cross valid method: FREE R-VALUE / σ(F): 1.67 / Phase error: 17.1931
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1627 1296 -
Rwork0.1463 290747 -
obs0.1464 292742 88.03 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 21.53 Å2
Refinement stepCycle: LAST / Resolution: 1.4→27.16 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11679 0 0 1671 13350
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONbond angles1.53
X-RAY DIFFRACTIONbond lengths0.0153
LS refinement shellResolution: 1.4→1.45 Å
RfactorNum. reflection% reflection
Rfree0.254 116 -
Rwork0.212 17072 -
obs--51.3 %
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)
1-0.01288235758560.04983656155570.1140220571260.3806767764730.01018932887510.243523542606-0.005316189740860.0038893251993-0.0193047223829-0.004493579319970.0266839335257-0.0256357309389-0.01047798928770.0527114104750.0276878861830.06803430515690.005788026922930.01441420173750.100442559157-0.007612997394760.10674604939-54.165736438-57.0986763863-105.058191786
20.02405600487820.0734561394274-0.02869428836930.222087514267-0.1258095916220.261295154544-0.00371464265903-0.14169296486-0.04708841979410.134178685550.0202339182185-0.03450852181840.06914512209660.02353362252336.78687984216E-60.1161613531410.0315747673697-0.009952970573060.132059808584-0.01036381971320.138653479473-57.301643768-69.0344306136-93.0329736428
30.1860341554860.2386583790060.07719539783790.41491425280.01627612477790.486790286463-0.0184772689366-0.00483800903522-0.0392412856474-0.0515040695810.062825603175-0.03830868769420.08286964740420.03702727560760.02647928001540.08547616618430.02164334562960.01412578957370.0919658419964-0.01704232638410.109482772757-56.1148853171-69.7775320538-113.624391586
40.379747996524-0.1247618804110.2935681519560.297706265325-0.1585880805160.2344596359550.0354731398666-1.90161109768E-5-0.0351915193717-0.00389256202202-0.000469926240210.04751536456840.0387248116072-0.0776112258484-6.05400026844E-50.107318292661-0.008540312158550.01644828414960.1242667626490.009344752817820.10078882598-75.4971098828-44.0227567647-58.94877482
5-0.0944917168438-0.01190425456730.06086097288040.246172890413-0.1310706881290.3039109830830.00537450561624-0.00631326049587-0.00409757070883-0.00845357382607-0.0330519363629-0.0302070162572-0.0193134838520.0432084312312-3.64393803594E-50.08733853864220.0002720941334620.005501675586440.1249596538380.001821185306110.102212500031-62.8422821809-34.1138672638-66.366753332
60.0632383097082-0.131638681784-0.009231750686720.222946244258-0.0498044014320.151164287879-0.01391764799010.0503423229181-0.1428189218010.03096038488720.0229367234797-0.05889234177170.2073087148210.0502900304160.0008079096591890.1844290561980.00312121638562-0.02389640225210.137080875940.002526859770530.15372134323-58.8014982511-54.8769597924-56.4807032821
70.00522055496804-0.008701503735020.03508951321980.0241785688682-0.01681930499590.1127641383390.03835107553620.202904128347-0.145227427804-0.02193908208810.0407934346791-0.1205557247330.2860631420460.1027097417450.003119982492340.1330113026660.06642125167010.004144642779850.229464716269-0.009269219681880.216034665101-44.9301210096-49.2346486075-62.1861477768
80.307561758315-0.1613920204850.2056021216780.3352572451720.01405697338130.430065498553-0.00464065681753-0.00307437486442-0.01191564114450.1223020463460.00816944040379-0.0721047436376-0.0006680246666960.02040021858110.0004730256004970.147702614313-0.00949151346556-0.01172973310730.1246264663190.01126282637590.0993029463798-60.7128922025-38.9955658944-47.3697789671
90.080882990339-0.1003172390390.04345362237910.235391685915-0.1936181825690.116359542202-0.0181470761475-0.005814401557690.02158030417681.18333383725E-5-0.00261748065837-0.00610180280016-0.04443948789060.0109532133931-7.70316338128E-60.100922865550.00504591945099-0.006458197361530.101981964467-0.01036913766160.101301539862-72.2600961613-24.9266821862-69.8968787871
100.292737519848-0.03606859591070.3648018614950.389052975023-0.1967069304670.674189228354-0.0429297000007-0.04534495817670.05906710910940.0007424382169670.03475898719780.0633920702873-0.102742564496-0.1233713703620.003071144075630.1190186534490.0366663501813-0.003587409239270.119776817273-0.01068051414490.135829613027-85.7775760776-15.7305177679-71.8507466188
110.04841725201430.008579117327350.01019759012990.344215125259-0.00398520769837-0.0705059634217-0.04449946146760.01429588330860.00679215756905-0.06037015864280.02925050371770.0262944785238-0.05541367809480.014091959322-0.00643285065930.0955508282641-0.0221846951021-0.0006538642416440.08817380480560.00368996224640.0814180808682-56.5421329377-40.8828315156-112.135646509
120.3843320480340.2541832480660.1385777431540.623077408420.2409311791540.20367641806-0.09829187847290.05719379800710.0615549971435-0.1424751958050.0861842282389-0.00487807303919-0.08281797103090.0454515338659-0.009948222468960.150247751434-0.053020381593-0.004649081067880.1111669584030.02217030936580.0874792885588-49.1015102426-28.9354112213-120.836953595
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 2 through 193 )
2X-RAY DIFFRACTION2chain 'A' and (resid 194 through 242 )
3X-RAY DIFFRACTION3chain 'A' and (resid 243 through 396 )
4X-RAY DIFFRACTION4chain 'B' and (resid 2 through 74 )
5X-RAY DIFFRACTION5chain 'B' and (resid 75 through 173 )
6X-RAY DIFFRACTION6chain 'B' and (resid 174 through 215 )
7X-RAY DIFFRACTION7chain 'B' and (resid 216 through 242 )
8X-RAY DIFFRACTION8chain 'B' and (resid 243 through 397 )
9X-RAY DIFFRACTION9chain 'C' and (resid 2 through 173 )
10X-RAY DIFFRACTION10chain 'C' and (resid 174 through 397 )
11X-RAY DIFFRACTION11chain 'D' and (resid 2 through 173 )
12X-RAY DIFFRACTION12chain 'D' and (resid 174 through 397 )

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