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- PDB-7tay: Bos Taurus Mitochondrial BC1 in complex with Pyramoxadone -

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Basic information

Entry
Database: PDB / ID: 7tay
TitleBos Taurus Mitochondrial BC1 in complex with Pyramoxadone
Components
  • (Cytochrome b-c1 complex subunit ...) x 9
  • Cytochrome b
  • Cytochrome c1, heme protein, mitochondrial
KeywordsOXIDOREDUCTASE / Mitochondrial respiratory chain complex / cytochrome bc1 / inhibitors / electron transfer
Function / homology
Function and homology information


Complex III assembly / subthalamus development / pons development / cerebellar Purkinje cell layer development / pyramidal neuron development / Respiratory electron transport / thalamus development / respiratory chain complex III / quinol-cytochrome-c reductase / quinol-cytochrome-c reductase activity ...Complex III assembly / subthalamus development / pons development / cerebellar Purkinje cell layer development / pyramidal neuron development / Respiratory electron transport / thalamus development / respiratory chain complex III / quinol-cytochrome-c reductase / quinol-cytochrome-c reductase activity / mitochondrial electron transport, ubiquinol to cytochrome c / Mitochondrial protein degradation / hypothalamus development / midbrain development / ubiquinone binding / respiratory electron transport chain / hippocampus development / mitochondrial membrane / metalloendopeptidase activity / 2 iron, 2 sulfur cluster binding / oxidoreductase activity / mitochondrial inner membrane / heme binding / mitochondrion / proteolysis / metal ion binding / membrane
Similarity search - Function
Cytochrome b-c1 complex subunit 10 / Single alpha-helix domain superfamily / Ubiquinol-cytochrome C reductase complex, 6.4kD protein / Cytochrome Bc1 Complex; Chain A, domain 1 / Metalloenzyme, LuxS/M16 peptidase-like / Ubiquinol-cytochrome c reductase 8kDa, N-terminal / Ubiquinol-cytochrome c reductase 8 kDa, N-terminal / Globular protein, non-globular alpha/beta subunit / Cytochrome b-c1 complex, subunit 6 / Rieske Iron-sulfur Protein ...Cytochrome b-c1 complex subunit 10 / Single alpha-helix domain superfamily / Ubiquinol-cytochrome C reductase complex, 6.4kD protein / Cytochrome Bc1 Complex; Chain A, domain 1 / Metalloenzyme, LuxS/M16 peptidase-like / Ubiquinol-cytochrome c reductase 8kDa, N-terminal / Ubiquinol-cytochrome c reductase 8 kDa, N-terminal / Globular protein, non-globular alpha/beta subunit / Cytochrome b-c1 complex, subunit 6 / Rieske Iron-sulfur Protein / Rieske [2Fe-2S] iron-sulphur domain / 3-layer Sandwich / Cytochrome b-c1 complex subunit 8 / UcrQ family / Cytochrome bc1 complex subunit Rieske, transmembrane domain superfamily / Cytochrome b-c1 complex subunit 7 / Cytochrome b-c1 complex subunit 7 superfamily / Ubiquinol-cytochrome C reductase complex 14kD subunit / Cytochrome b-c1 complex subunit 8 superfamily / Cytochrome b-c1 complex subunit Rieske, transmembrane domain / Ubiquinol cytochrome reductase transmembrane region / Cytochrome b-c1 complex subunit 9 / Cytochrome b-c1 complex subunit 9 superfamily / Cytochrome b-c1 complex subunit 9 / Ubiquinol-cytochrome C reductase hinge domain / Ubiquinol-cytochrome C reductase hinge domain superfamily / Ubiquinol-cytochrome C reductase hinge protein / Cytochrome c1, transmembrane anchor, C-terminal / : / Cytochrome b / Ubiquinol-cytochrome c reductase, iron-sulphur subunit / : / Cytochrome c1 / Cytochrome C1 family / : / Cytochrome b/b6, C-terminal / Cytochrome b(C-terminal)/b6/petD / Cytochrome b/b6 C-terminal region profile. / Peptidase M16, zinc-binding site / Insulinase family, zinc-binding region signature. / Cytochrome b/b6, C-terminal domain superfamily / Cytochrome b/b6/petB / Rieske iron-sulphur protein, C-terminal / Cytochrome b/b6, N-terminal / Cytochrome b/b6-like domain superfamily / Cytochrome b/b6 N-terminal region profile. / Di-haem cytochrome, transmembrane / Rieske iron-sulphur protein / Peptidase M16, C-terminal / Peptidase M16 inactive domain / Peptidase M16, N-terminal / Insulinase (Peptidase family M16) / Metalloenzyme, LuxS/M16 peptidase-like / Rieske [2Fe-2S] domain / Rieske [2Fe-2S] iron-sulphur domain / Rieske [2Fe-2S] iron-sulfur domain profile. / Rieske [2Fe-2S] iron-sulphur domain superfamily / Cytochrome c family profile. / Cytochrome c-like domain / Cytochrome c-like domain superfamily / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE / Chem-8PE / CARDIOLIPIN / FE2/S2 (INORGANIC) CLUSTER / HEME C / PROTOPORPHYRIN IX CONTAINING FE / DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE / Chem-PQU / 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE / Cytochrome c1, heme protein, mitochondrial ...1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE / Chem-8PE / CARDIOLIPIN / FE2/S2 (INORGANIC) CLUSTER / HEME C / PROTOPORPHYRIN IX CONTAINING FE / DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE / Chem-PQU / 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE / Cytochrome c1, heme protein, mitochondrial / Cytochrome b-c1 complex subunit 6, mitochondrial / Cytochrome b-c1 complex subunit 7 / Cytochrome b-c1 complex subunit 9 / Cytochrome b / Cytochrome b-c1 complex subunit 10 / Cytochrome b-c1 complex subunit 8 / Cytochrome b-c1 complex subunit Rieske, mitochondrial / Cytochrome b-c1 complex subunit 2, mitochondrial / Cytochrome b-c1 complex subunit 1, mitochondrial
Similarity search - Component
Biological speciesBos taurus (domestic cattle)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.95 Å
AuthorsXia, D. / Zhou, F. / Esser, L.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Cancer Institute (NIH/NCI) United States
CitationJournal: to be published
Title: Conformation Switch of Rieske ISP subunit is revealed by the Crystal Structure of Bacterial Cytochrome bc1 in Complex with Azoxystrobin
Authors: Xia, D. / Esser, L. / Zhou, F.
History
DepositionDec 21, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 18, 2023Provider: repository / Type: Initial release
Revision 1.1Oct 25, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2Nov 6, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Cytochrome b-c1 complex subunit 1, mitochondrial
B: Cytochrome b-c1 complex subunit 2, mitochondrial
C: Cytochrome b
D: Cytochrome c1, heme protein, mitochondrial
E: Cytochrome b-c1 complex subunit Rieske, mitochondrial
F: Cytochrome b-c1 complex subunit 7
G: Cytochrome b-c1 complex subunit 8
H: Cytochrome b-c1 complex subunit 6, mitochondrial
I: Cytochrome b-c1 complex subunit Rieske, mitochondrial
J: Cytochrome b-c1 complex subunit 9
K: Cytochrome b-c1 complex subunit 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)250,97825
Polymers241,26411
Non-polymers9,71414
Water181
1
A: Cytochrome b-c1 complex subunit 1, mitochondrial
B: Cytochrome b-c1 complex subunit 2, mitochondrial
C: Cytochrome b
D: Cytochrome c1, heme protein, mitochondrial
E: Cytochrome b-c1 complex subunit Rieske, mitochondrial
F: Cytochrome b-c1 complex subunit 7
G: Cytochrome b-c1 complex subunit 8
H: Cytochrome b-c1 complex subunit 6, mitochondrial
I: Cytochrome b-c1 complex subunit Rieske, mitochondrial
J: Cytochrome b-c1 complex subunit 9
K: Cytochrome b-c1 complex subunit 10
hetero molecules

A: Cytochrome b-c1 complex subunit 1, mitochondrial
B: Cytochrome b-c1 complex subunit 2, mitochondrial
C: Cytochrome b
D: Cytochrome c1, heme protein, mitochondrial
E: Cytochrome b-c1 complex subunit Rieske, mitochondrial
F: Cytochrome b-c1 complex subunit 7
G: Cytochrome b-c1 complex subunit 8
H: Cytochrome b-c1 complex subunit 6, mitochondrial
I: Cytochrome b-c1 complex subunit Rieske, mitochondrial
J: Cytochrome b-c1 complex subunit 9
K: Cytochrome b-c1 complex subunit 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)501,95750
Polymers482,52922
Non-polymers19,42828
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation10_665-x+1,-y+1,z1
Buried area112200 Å2
ΔGint-770 kcal/mol
Surface area158180 Å2
MethodPISA
Unit cell
Length a, b, c (Å)153.392, 153.392, 590.928
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number98
Space group name H-MI4122
Space group name HallI4bw2bw

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Components

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Cytochrome b-c1 complex subunit ... , 9 types, 9 molecules ABEFGHIJK

#1: Protein Cytochrome b-c1 complex subunit 1, mitochondrial / Complex III subunit 1 / Core protein I / Ubiquinol-cytochrome-c reductase complex core protein 1


Mass: 49266.254 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / References: UniProt: P31800
#2: Protein Cytochrome b-c1 complex subunit 2, mitochondrial / Complex III subunit 2 / Core protein II / Ubiquinol-cytochrome-c reductase complex core protein 2


Mass: 46575.469 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / References: UniProt: P23004
#5: Protein Cytochrome b-c1 complex subunit Rieske, mitochondrial / Complex III subunit 5 / Cytochrome b-c1 complex subunit 5 / Rieske iron-sulfur protein / RISP / ...Complex III subunit 5 / Cytochrome b-c1 complex subunit 5 / Rieske iron-sulfur protein / RISP / Ubiquinol-cytochrome c reductase iron-sulfur subunit


Mass: 21640.580 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / References: UniProt: P13272, quinol-cytochrome-c reductase
#6: Protein Cytochrome b-c1 complex subunit 7 / Complex III subunit 7 / Complex III subunit VII / QP-C / Ubiquinol-cytochrome c reductase complex ...Complex III subunit 7 / Complex III subunit VII / QP-C / Ubiquinol-cytochrome c reductase complex 14 kDa protein


Mass: 13370.206 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / References: UniProt: P00129
#7: Protein Cytochrome b-c1 complex subunit 8 / Complex III subunit 8 / Complex III subunit VIII / Ubiquinol-cytochrome c reductase complex 9.5 kDa ...Complex III subunit 8 / Complex III subunit VIII / Ubiquinol-cytochrome c reductase complex 9.5 kDa protein / Ubiquinol-cytochrome c reductase complex ubiquinone-binding protein QP-C


Mass: 9448.833 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / References: UniProt: P13271
#8: Protein Cytochrome b-c1 complex subunit 6, mitochondrial / Complex III subunit 6 / Complex III subunit VIII / Cytochrome c1 non-heme 11 kDa protein / ...Complex III subunit 6 / Complex III subunit VIII / Cytochrome c1 non-heme 11 kDa protein / Mitochondrial hinge protein / Ubiquinol-cytochrome c reductase complex 11 kDa protein


Mass: 9189.116 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / References: UniProt: P00126
#9: Protein Cytochrome b-c1 complex subunit Rieske, mitochondrial / Complex III subunit 5 / Cytochrome b-c1 complex subunit 5 / Rieske iron-sulfur protein / RISP / ...Complex III subunit 5 / Cytochrome b-c1 complex subunit 5 / Rieske iron-sulfur protein / RISP / Rieske protein UQCRFS1 / Ubiquinol-cytochrome c reductase iron-sulfur subunit


Mass: 7964.259 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / References: UniProt: P13272, quinol-cytochrome-c reductase
#10: Protein Cytochrome b-c1 complex subunit 9 / Complex III subunit 9 / Complex III subunit X / Cytochrome c1 non-heme 7 kDa protein / Ubiquinol- ...Complex III subunit 9 / Complex III subunit X / Cytochrome c1 non-heme 7 kDa protein / Ubiquinol-cytochrome c reductase complex 7.2 kDa protein


Mass: 7338.425 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / References: UniProt: P00130
#11: Protein Cytochrome b-c1 complex subunit 10 / Complex III subunit 10 / Complex III subunit XI / Ubiquinol-cytochrome c reductase complex 6.4 kDa protein


Mass: 6527.604 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / References: UniProt: P07552

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Protein , 2 types, 2 molecules CD

#3: Protein Cytochrome b / Complex III subunit 3 / Complex III subunit III / Cytochrome b-c1 complex subunit 3 / Ubiquinol- ...Complex III subunit 3 / Complex III subunit III / Cytochrome b-c1 complex subunit 3 / Ubiquinol-cytochrome-c reductase complex cytochrome b subunit


Mass: 42620.340 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / References: UniProt: P00157
#4: Protein Cytochrome c1, heme protein, mitochondrial / Complex III subunit 4 / Complex III subunit IV / Cytochrome b-c1 complex subunit 4 / Ubiquinol- ...Complex III subunit 4 / Complex III subunit IV / Cytochrome b-c1 complex subunit 4 / Ubiquinol-cytochrome-c reductase complex cytochrome c1 subunit / Cytochrome c-1


Mass: 27323.277 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (domestic cattle) / References: UniProt: P00125

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Non-polymers , 11 types, 15 molecules

#12: Chemical ChemComp-6PE / 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE


Mass: 410.420 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C17H33NO8P
#13: Chemical ChemComp-CDL / CARDIOLIPIN / DIPHOSPHATIDYL GLYCEROL / BIS-(1,2-DIACYL-SN-GLYCERO-3-PHOSPHO)-1',3'-SN-GLYCEROL


Mass: 1464.043 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C81H156O17P2 / Comment: phospholipid*YM
#14: Chemical ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME


Mass: 616.487 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#15: Chemical ChemComp-PQU / (5S)-3-anilino-5-methyl-5-(6-phenoxypyridin-3-yl)-1,3-oxazolidine-2,4-dione


Mass: 375.377 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C21H17N3O4 / Feature type: SUBJECT OF INVESTIGATION
#16: Chemical ChemComp-8PE / (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl octadecanoate / 3-SN-PHOSPHATIDYLETHANOLAMINE


Mass: 691.959 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C37H74NO8P / Comment: phospholipid*YM
#17: Chemical ChemComp-PEF / DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE / 3-[AMINOETHYLPHOSPHORYL]-[1,2-DI-PALMITOYL]-SN-GLYCEROL


Mass: 691.959 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C37H74NO8P / Comment: phospholipid*YM
#18: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#19: Chemical ChemComp-HEC / HEME C


Mass: 618.503 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C34H34FeN4O4
#20: Chemical ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER


Mass: 175.820 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Fe2S2
#21: Chemical ChemComp-PX4 / 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE


Mass: 678.940 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C36H73NO8P / Comment: DMPC, phospholipid*YM
#22: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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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: 3.6 Å3/Da / Density % sol: 65.85 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop
Details: 50 mM MOPS 7.2 pH, 20 mM Ammonium acetate, 20% glycerol. Incubation with 5 molar excess of pyramoxadone. Precipitant 12% PEG4000, 0.5 M KCL, 0.1% DHPC.

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1.00116 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jul 20, 2012
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.00116 Å / Relative weight: 1
ReflectionResolution: 2.95→50 Å / Num. obs: 75442 / % possible obs: 99.8 % / Redundancy: 13.7 % / Biso Wilson estimate: 75.45 Å2 / Rmerge(I) obs: 0.199 / Rpim(I) all: 0.055 / Rrim(I) all: 0.207 / Χ2: 0.987 / Net I/σ(I): 7.8 / Num. measured all: 1030646
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) allΧ2% possible all
2.95-3.0212.31.57349610.5810.4551.6390.755100
3.02-3.0912.41.44149340.6740.4151.5010.806100
3.09-3.1812.81.19949720.7560.3391.2480.82299.9
3.18-3.2712.91.0449720.8250.2921.0810.847100
3.27-3.3813.30.79649400.9180.2210.8270.92299.9
3.38-3.513.40.68250170.9410.1880.7080.999100
3.5-3.6413.30.50849550.9660.140.5281.02999.9
3.64-3.811.90.44549980.9460.1270.4631.25399.9
3.8-413.60.350150.9770.0810.3111.10999.9
4-4.2514.30.19450060.9860.0520.2011.08299.9
4.25-4.5814.70.13450370.9960.0350.1391.05299.8
4.58-5.0414.90.10650480.9970.0280.1091.034100
5.04-5.77150.09750880.9980.0250.11.03100
5.77-7.2715.10.07851690.9980.020.081.02599.9
7.27-5014.40.0553300.9980.0130.0520.98798.5

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Processing

Software
NameVersionClassification
PHENIX1.20_4444refinement
DENZOdata reduction
SCALEPACKdata scaling
PDB_EXTRACT3.27data extraction
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1SQX

1sqx


Resolution: 2.95→41.58 Å / SU ML: 0.3967 / Cross valid method: FREE R-VALUE / σ(F): 0.77 / Phase error: 26.1418
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2581 1975 2.65 %
Rwork0.2272 72516 -
obs0.228 74491 99.85 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 99.71 Å2
Refinement stepCycle: LAST / Resolution: 2.95→41.58 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16306 0 536 1 16843
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00617251
X-RAY DIFFRACTIONf_angle_d0.858523395
X-RAY DIFFRACTIONf_chiral_restr0.05032522
X-RAY DIFFRACTIONf_plane_restr0.00622960
X-RAY DIFFRACTIONf_dihedral_angle_d14.47846332
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.95-3.020.33461390.30555080X-RAY DIFFRACTION99.9
3.02-3.110.33431390.30045123X-RAY DIFFRACTION99.91
3.11-3.20.28351390.28545106X-RAY DIFFRACTION99.9
3.2-3.30.29671390.2675109X-RAY DIFFRACTION99.96
3.3-3.420.27381400.25465125X-RAY DIFFRACTION99.92
3.42-3.550.25051390.25025117X-RAY DIFFRACTION99.96
3.55-3.720.34641410.29665141X-RAY DIFFRACTION99.85
3.72-3.910.28221390.23135143X-RAY DIFFRACTION99.92
3.91-4.160.2521420.21365187X-RAY DIFFRACTION99.98
4.16-4.480.21961410.19775151X-RAY DIFFRACTION99.89
4.48-4.930.19241410.18025218X-RAY DIFFRACTION99.91
4.93-5.640.20491430.2035239X-RAY DIFFRACTION99.94
5.64-7.10.28231440.24135292X-RAY DIFFRACTION99.96
7.1-41.580.25961490.20225485X-RAY DIFFRACTION99
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)
10.839644321492-0.2045022269120.1131209884191.07790984035-0.4988831591082.273616649960.011487446334-0.00212454875435-0.1880998944490.2185978319460.0625973682750.5235464807830.236938728991-0.735771056226-0.08901523167020.500912121056-0.1429092212890.1046156852970.621523346117-0.005600670521160.97935242648432.43486.63592.667
20.138163870269-0.1282168972310.594475294932.53592689159-0.4695376404982.330059538910.0508541491458-0.607618300453-0.2735147831760.266706955299-0.009362013266530.6290141015430.204620177434-0.814528641008-0.09578080048080.718223420781-0.2880144524220.2263975041230.629816609028-0.07127485914520.86057771999535.2683.236110.097
30.565308536416-0.2562424178460.6997919778261.724696970440.01259893213231.52875196425-0.00968409555627-0.2357814625750.04050573652380.556056434219-0.04526937861960.14211779667-0.156394831387-0.381341768910.06431042172170.879461158206-0.1176201130380.2511873075320.4326118469660.00409834982790.80953018154349.10994.902114.958
41.62288826598-0.202880087769-0.3847907430271.22499946495-0.04083070608351.762527915650.102380987311-0.06460861664760.1593711624610.134546202527-0.0224422905042-0.0191852651893-0.174059699524-0.0251091028963-0.05296897984250.766095137998-0.1555677162260.02673418951810.1898882095920.02758961983180.68072670323267.651103.70492.467
51.44284569932-0.4330801955630.2210629231580.6077611488870.5384272827411.50748331097-0.0724823734526-0.02849336853250.0484870768375-0.4027959579280.101634188967-0.0127391450123-0.1878143784330.0270139751532-0.0688765934520.764594430052-0.03713414533420.002546650135210.3112451167870.03174022845660.64231467404870.13190.5678.787
62.38660871798-0.705132268528-1.594422655080.2360776006870.2508398539533.705206146560.1329017983750.125863470198-0.2878989967150.300384014122-0.1917960687580.616216809078-0.00821870799155-0.506480755820.07954494740490.675178866776-0.0948475448543-0.1637362914970.3679931439650.005185559823190.88607546375150.23382.19974.788
70.3043958679650.061672051379-0.08128286778542.414536686230.1486958601941.595503062160.08717425522750.281781360325-0.0741426350816-0.31055553418-0.1625511249210.378616813213-0.207746740008-0.1669511258180.03179482849010.657290136309-0.152006623635-0.1010929983350.2848406234530.01197678753850.80605939340256.3888.46772.039
85.051087440663.137692217630.526347250283.75261359861.470418823731.08784708530.628702956253-0.2712152151320.7561345689141.02685517794-0.5173495302410.865757852528-0.2924799671680.722844422378-0.1264169627351.40337848873-0.3342968167990.1480762388530.69556248518-0.01648528361970.85108084019962.8875.164135.629
91.294062174060.2387447708170.4402758516630.7454548508510.07036100810950.6967558865340.107503850494-0.502950696722-0.1653344893650.664090430108-0.05452761555610.01291290776070.378031346947-0.122207653625-0.06005029007061.67907927974-0.3469730272190.1785799017950.6559935022110.03736535034360.68640221837167.78365.907158.165
104.52131808212-0.7259841453733.793470756720.62881135081-0.1384957034193.59693811752-0.444454266484-0.575061005183-0.910517607760.4473917992820.4283349376660.2708746378650.423781718627-0.224250858158-0.09299638120131.94490066921-0.4201340896540.08288070019010.986088520360.1166102784660.88745942410362.47158.879176.484
110.65254876749-0.237043746491-0.1572461849050.3547647761740.1552829618350.1829036222240.0533380879233-0.312169898557-0.199634293310.3827098866970.2202660561140.2105598479360.3678347777670.13328657482-0.05996131576071.64092539251-0.5151114794940.1756142359520.4286404476350.2040277602430.80871351214464.56143.885151.763
121.18149948792-0.659615717253-0.01942117008532.99702486267-3.367780951944.34225447159-0.07966651304340.0378098303210.1971919006750.255086294690.04837346724070.22189302607-0.529281673060.080476654078-0.026598152862.52143698799-0.4421059222680.1352728574561.007422626240.1604166745450.77119197717168.88756.664165.837
131.26446005550.164889671786-0.326358036020.83619916741-0.3183953465880.1753205131480.0613717336134-0.7779743789210.1642556175240.912487545043-0.08015262130770.1595847140060.164634463738-0.163779773297-0.01351926442722.58362851412-0.3837001910770.3725220042911.55046541691-0.01277132454150.83714760987253.5473.903191.853
144.951766751880.1683988416721.184325751895.119827828540.2357812669653.397210874610.3221129333160.174492310801-0.02628406758520.9164940035260.601695854495-0.3006008727460.6729207753610.217297094574-0.8803561940392.13907512699-0.4158306427120.0736493757471.38574049705-0.03331965070110.59899881062562.74877.116195.154
151.4908013784-0.6163495818360.1415673852650.2646114352670.07635596300222.16667913338-0.431012469081-0.2936773932040.1187593630350.4254858202680.481372452260.312886483152-0.159694210226-0.401599277646-0.1581719476242.5636365728-0.3987685763240.2629199714421.228637529360.2581041764060.84387166988357.50761.069190.338
160.6524379961740.938892948810.4530025608292.119977349930.858203775670.366904149789-0.0557476409984-0.443692882767-0.01307479934240.5271848942290.0995579647755-0.0766583985530.899646476954-0.286035299344-0.05407540986992.37725477104-0.3721142510230.1836729568041.698243288240.2332583483710.8953553386552.41146.625198.887
170.380415481023-0.1206205067970.3071489636840.27386496312-0.1823469297350.2725457621640.202095868966-0.4112482748840.2175141147360.359454188292-0.1775674933640.134106082921-0.3578377233160.0515800626499-0.1756101941942.54376493648-0.3772100541780.6468240884341.503686440520.1961436314070.84495410145345.86461.887197.895
184.14815937308-1.236302278681.678761654891.190107030710.7527622156972.59341732535-0.22178200203-0.333738978212-0.3750196138980.138183323230.1550436705770.2819026849810.263437504484-0.3002361701250.04399034804512.91228222534-0.4453634211761.014971422991.119439990160.1437889557690.80307805296646.94268.697187.235
190.8619999968010.283239697797-0.4409073101110.254477025849-0.2487296011751.08335019706-0.291009578174-0.334585375298-0.1444621062180.561975253882-0.1368272456750.0976177469640.830919882918-0.105728989090.4043051969961.38588423868-0.1129815775190.4170273616160.7296396025870.07019316391330.79077018078644.4474.626152.925
207.56388151002-0.243504624173-1.748194346044.99312307385-1.967519812246.92735278892-0.170313660337-0.0766342694708-1.042452854560.279111456144-0.418729606530.0113586955520.216241171635-0.4993653335260.4947883144970.855952629413-0.3539990835580.1832795575490.467166830701-0.0264274707980.85987858389947.19962.98115.421
210.2236099829130.0923554910422-0.9219579696550.777223850083-0.4467399600143.559351984330.421731371092-0.2966059452580.008400079530470.3790109386620.0552449875521-0.0103065472730.3616370987770.841568112977-0.5153066978951.02957427821-0.333266788727-0.362524354820.869051931926-0.07520108460180.970954502293113.59872.904135.95
226.77844434434-0.8340061745393.514939051521.175403749121.055586339479.1496030038-0.225076503177-1.37167937711-0.1494077972760.0470827507760.9759408846060.0933612527664-0.134157808528-0.104293313171-0.5614622175492.36677842548-0.103386839901-0.1748615929291.483253249710.05381185767620.57275181371990.99963.994180.452
231.57651159841-0.75194036037-0.4682408766222.18170796595-0.08489320952131.521697383180.25743591999-0.552280078159-0.324327062782-0.21087908702-0.120300545997-0.190606375078-0.3704114295140.123498996167-0.1044561944321.971167417160.01997899490910.009878269225461.301058559580.3727197471181.0861974158682.03441.051191.343
241.60245384707-1.23103451735-1.498150319193.14684278953-0.6828862590533.13595553275-0.929027293-1.05935265237-0.8153290612780.7415293756670.8411331320650.323808283935-0.1248577705670.5832896258470.1087462012352.454470358680.00347847584063-0.04938291042091.362883762540.4101114544091.0715679212180.60741.223184.522
258.16186051386-1.88949771249-2.113154432843.917202403244.383168890594.90383941475-0.643297632772-0.469728832116-0.673238171186-0.1746617814090.186798631536-0.210525632160.6341044321870.3164936827160.3988398806761.99173169571-0.1429261444410.1320049971391.466782886570.2257114306051.454419376191.26349.615200.607
262.909195707241.03868370321-0.7074818099932.02834110273-1.938877622241.883578939380.007681166335830.1160817622240.00804940589524-0.7238646923020.01936908041050.2353077631831.23600537297-0.2392882382570.0003774362712192.0725529926-0.7066886971530.1022395150520.8281025916060.1286830454860.90674594540151.04632.274127.611
270.548206625688-0.161772814924-0.3585105633891.89504307289-0.3718428305361.580330324610.0836225901649-0.1394251857160.06630841408980.544914362206-0.0001546503840180.4340037603810.403535947741-0.389289029454-0.1062220008241.18793913554-0.3611899916770.2163115470970.5116394895290.002517219946040.80522522103854.85753.205122.707
283.157996124660.3974309354680.3926834988010.453583601393-0.02799894014670.062560327181-0.4321737174430.44187106671-0.681906356889-0.5665001993330.5658902533520.9110763871880.375140343181-0.497497272103-0.1866836949221.39255347616-0.7344233984060.1739079159020.9344994680340.05986914328040.9100190475553.86642.937118.358
294.95498777296-1.152458237930.8024698157522.70577804467-0.504028218373.167608741750.0514215146232-0.379249926848-0.8039270230421.10488529699-0.1266643910450.3525974170320.648167845090.09230693216950.1032267766421.3284508111-0.1541891120580.01814326178890.4742731316950.07888963558240.77769291032278.14943.299118.023
302.49252937712-1.00193541627-1.194629445982.364608506481.335165714381.47022039621-0.2399941413020.2068264244510.3833438106640.425909699290.2413952991690.3012938170770.130731231617-0.199260945855-0.003912664949681.02383448248-0.263335905310.1996029286790.6114886806020.1571040794040.86850652991554.11170.608121.79
310.7652329107950.670509970557-0.9731128106110.588000992709-0.8508627604541.236352522580.312078054788-0.443594362682-0.371247165020.873987325666-0.2726153332470.9924885959870.249410744155-0.832765239727-0.05313151502921.64847584922-0.5075690116840.6417752330441.461474156760.03189420730771.4954740379934.69767.615137.103
324.53030556967-0.0357369391259-1.175259610081.836856606582.066605343452.602859410110.1146368266-0.347378174409-0.1472413400880.0691922891840.5383157650940.3666731547260.149737233152-0.0448170886627-0.497545382581.62714806796-0.2785277472190.5107163324061.424640082490.3843069741571.1224346970739.94652.499140.183
331.092751587770.315875382886-0.3371698118460.818236440605-0.325327697451.300237335430.080865227128-0.467147229723-0.3547121598970.559725525888-0.274853792913-0.157004578652-0.0371188673136-0.1312908605820.04585252767831.83475054328-0.4687035942530.3113122356040.7905894599330.08931407859440.98685762533850.34940.034161.259
348.67685200036-1.473184891120.7752703472333.738929579974.527819837646.40508749282-0.224805352742-0.363966056986-0.568675817810.780767021660.1289688550990.2264610069690.809368787346-0.1872679521930.04415901905942.22297452786-0.6189190230250.4492241634181.21518674215-0.003264783794551.1818923263752.4731.371183.92
352.890047860650.400895451555-0.4056425051971.63706186294-1.264634405390.988884950793-0.4184899406330.725590688164-0.133292342379-1.272174243880.43475919398-0.1739255303-0.0886104698445-0.02616492504530.05989360836552.02002137505-0.3477060293480.6354022989841.406334268420.1163245621441.2168835908432.11753.191195.465
363.37980676641.47258977064-1.466849559283.211742119011.620237552712.65153478902-0.05525298071450.271847458079-0.06398951293860.491840139226-0.146157201096-0.389610344055-0.388976349399-0.1648551335040.1807656795782.23913713494-0.4884352244240.4896149380591.311940247670.2067389092721.1998994714638.91435.081191.85
370.844765538875-0.238806928486-0.05718964179241.933238990980.8556623991780.361290930904-0.1098362349710.176257728368-0.01135852398860.1744063735830.0876944643477-0.3820909704680.808354675098-0.9576278659460.002195954444011.93268316945-0.3965602466390.387648220981.443788349440.2878651927741.034107475542.84744.538190.363
380.580390925060.516522134719-0.1629837033833.885303167094.188180404785.528051839750.7251228992351.492838699990.0790081506916-1.2224678882-0.8339372484540.341637503506-1.92558410468-3.63290632078-0.04253463451021.66532046631-0.315271891970.6173496613371.79127930485-0.4576999186950.99362061662227.96590.65138.398
392.63884943512-0.790662753480.7613538564433.64132140401-0.03066933764951.09910409329-0.0644674143878-0.6356166334580.3956695190890.3239541259850.1937036604080.02016762295680.513934704459-0.836309961146-0.1544964352391.28786897787-0.1799920896640.4400125665330.889770202739-0.1606319045540.91522415317939.95189.884153.243
401.204192091890.4496982106560.5491703460570.755658072826-0.6375105765381.458425778970.3820981886730.4260012205330.489857206437-0.134437033867-0.02771785631140.170334095024-0.692636154206-1.33229779024-0.3511528884032.27255453378-0.292077085741.019293679051.47469634123-0.175262018571.3393078728535.97177.68179.361
414.661126863690.8151206984110.1724096641945.787295644240.2345356849280.24490580248-0.929308189162-0.6207766643120.2060750984990.659666609397-0.7150240701150.3785241054560.706034498313-0.2251062862331.375653740571.868845656620.0308760853620.3572189459221.22764802753-0.01925680220710.74240765033338.486.45187.429
421.842783492840.340797973029-1.266959298964.74321890657-2.336533694246.041297394720.380927922892-0.1188633373550.47983832303-0.1303895802770.2000725940060.411638936034-1.303152729220.004960814981-0.3858333190031.40565314718-0.2211152726340.2939714560580.623502983513-0.1685980313840.80883670202855.899105.404138.896
438.462526817120.816643925993-1.694707400361.6166631495-2.063441857414.99428512886-0.006679693100480.1329593028660.5969446122530.0967210680753-0.293840862493-0.00466517532916-0.271210588558-0.2499123953230.279553177022.0153740321-0.2667946208750.2829366523221.15441269661-0.179802845910.98048900468444.383101.218163.927
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 1:215 )A1 - 215
2X-RAY DIFFRACTION2( CHAIN A AND RESID 216:265 )A216 - 265
3X-RAY DIFFRACTION3( CHAIN A AND RESID 266:446 )A266 - 446
4X-RAY DIFFRACTION4( CHAIN B AND RESID 15:222 )B15 - 222
5X-RAY DIFFRACTION5( CHAIN B AND RESID 223:266 )B223 - 266
6X-RAY DIFFRACTION6( CHAIN B AND RESID 267:315 )B267 - 315
7X-RAY DIFFRACTION7( CHAIN B AND RESID 316:439 )B316 - 439
8X-RAY DIFFRACTION8( CHAIN C AND RESID 3:32 )C3 - 32
9X-RAY DIFFRACTION9( CHAIN C AND ( RESID 33:244 OR RESID 1001:1002 ) )C33 - 244
10X-RAY DIFFRACTION9( CHAIN C AND ( RESID 33:244 OR RESID 1001:1002 ) )C1001 - 1002
11X-RAY DIFFRACTION10( CHAIN C AND RESID 245:271 )C245 - 271
12X-RAY DIFFRACTION11( CHAIN C AND RESID 272:379 )C272 - 379
13X-RAY DIFFRACTION12( CHAIN C AND RESID 1003:1003 )C1003
14X-RAY DIFFRACTION13( CHAIN D AND ( RESID 1:84 OR RESID 1001:1001 ) )D1 - 84
15X-RAY DIFFRACTION13( CHAIN D AND ( RESID 1:84 OR RESID 1001:1001 ) )D1001
16X-RAY DIFFRACTION14( CHAIN D AND RESID 85:97 )D85 - 97
17X-RAY DIFFRACTION15( CHAIN D AND RESID 98:131 )D98 - 131
18X-RAY DIFFRACTION16( CHAIN D AND RESID 132:151 )D132 - 151
19X-RAY DIFFRACTION17( CHAIN D AND RESID 152:178 )D152 - 178
20X-RAY DIFFRACTION18( CHAIN D AND RESID 179:197 )D179 - 197
21X-RAY DIFFRACTION19( CHAIN D AND RESID 198:231 )D198 - 231
22X-RAY DIFFRACTION20( CHAIN D AND RESID 232:241 )D232 - 241
23X-RAY DIFFRACTION21( CHAIN E AND RESID 1:60 )E1 - 60
24X-RAY DIFFRACTION22( CHAIN E AND RESID 61:73 )E61 - 73
25X-RAY DIFFRACTION23( CHAIN E AND RESID 74:122 )E74 - 122
26X-RAY DIFFRACTION24( CHAIN E AND ( RESID 123:187 OR RESID 1001:1001 ) )E123 - 187
27X-RAY DIFFRACTION24( CHAIN E AND ( RESID 123:187 OR RESID 1001:1001 ) )E1001
28X-RAY DIFFRACTION25( CHAIN E AND RESID 188:196 )E188 - 196
29X-RAY DIFFRACTION26( CHAIN F AND RESID 6:24 )F6 - 24
30X-RAY DIFFRACTION27( CHAIN F AND RESID 25:82 )F25 - 82
31X-RAY DIFFRACTION28( CHAIN F AND RESID 83:90 )F83 - 90
32X-RAY DIFFRACTION29( CHAIN F AND RESID 91:110 )F91 - 110
33X-RAY DIFFRACTION30( CHAIN G AND RESID 1:22 )G1 - 22
34X-RAY DIFFRACTION31( CHAIN G AND RESID 23:32 )G23 - 32
35X-RAY DIFFRACTION32( CHAIN G AND RESID 33:44 )G33 - 44
36X-RAY DIFFRACTION33( CHAIN G AND RESID 45:69 )G45 - 69
37X-RAY DIFFRACTION34( CHAIN G AND RESID 70:75 )G70 - 75
38X-RAY DIFFRACTION35( CHAIN H AND RESID 12:27 )H12 - 27
39X-RAY DIFFRACTION36( CHAIN H AND RESID 28:44 )H28 - 44
40X-RAY DIFFRACTION37( CHAIN H AND RESID 45:78 )H45 - 78
41X-RAY DIFFRACTION38( CHAIN J AND RESID 2:6 )J2 - 6
42X-RAY DIFFRACTION39( CHAIN J AND RESID 7:46 )J7 - 46
43X-RAY DIFFRACTION40( CHAIN J AND RESID 47:51 )J47 - 51
44X-RAY DIFFRACTION41( CHAIN J AND RESID 52:61 )J52 - 61
45X-RAY DIFFRACTION42( CHAIN K AND RESID 2:36 )K2 - 36
46X-RAY DIFFRACTION43( CHAIN K AND RESID 37:50 )K37 - 50

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