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- PDB-6nhg: Rhodobacter sphaeroides Mitochondrial respiratory chain complex -

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Basic information

Entry
Database: PDB / ID: 6nhg
TitleRhodobacter sphaeroides Mitochondrial respiratory chain complex
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


mitochondrial respiratory chain complex III assembly / Respiratory electron transport / mitochondrial respiratory chain complex III / mitochondrial respiratory chain complex IV / quinol-cytochrome-c reductase / ubiquinol-cytochrome-c reductase activity / ubiquinone binding / mitochondrial electron transport, ubiquinol to cytochrome c / respirasome / respiratory electron transport chain ...mitochondrial respiratory chain complex III assembly / Respiratory electron transport / mitochondrial respiratory chain complex III / mitochondrial respiratory chain complex IV / quinol-cytochrome-c reductase / ubiquinol-cytochrome-c reductase activity / ubiquinone binding / mitochondrial electron transport, ubiquinol to cytochrome c / respirasome / respiratory electron transport chain / mitochondrial membrane / 2 iron, 2 sulfur cluster binding / metalloendopeptidase activity / mitochondrial inner membrane / oxidoreductase activity / heme binding / mitochondrion / proteolysis / membrane / metal ion binding
Similarity search - Function
Single alpha-helices involved in coiled-coils or other helix-helix interfaces - #220 / Cytochrome Bc1 Complex; Chain F / Cytochrome b-c1 complex subunit 7 / Ubiquinol-cytochrome C reductase hinge domain / Cytochrome b-c1 complex subunit 8 / Cytochrome b-c1 complex subunit 9 / Cytochrome b-c1 complex subunit 10 / Single alpha-helix domain superfamily / Ubiquinol-cytochrome C reductase complex, 6.4kD protein / Cytochrome Bc1 Complex; Chain C ...Single alpha-helices involved in coiled-coils or other helix-helix interfaces - #220 / Cytochrome Bc1 Complex; Chain F / Cytochrome b-c1 complex subunit 7 / Ubiquinol-cytochrome C reductase hinge domain / Cytochrome b-c1 complex subunit 8 / Cytochrome b-c1 complex subunit 9 / Cytochrome b-c1 complex subunit 10 / Single alpha-helix domain superfamily / Ubiquinol-cytochrome C reductase complex, 6.4kD protein / Cytochrome Bc1 Complex; Chain C / Cytochrome Bc1 Complex; Chain C / Cytochrome c1, transmembrane anchor, C-terminal / Ubiquinol-cytochrome c reductase 8kDa, N-terminal / Ubiquinol-cytochrome c reductase 8 kDa, N-terminal / Cytochrome Bc1 Complex; Chain A, domain 1 / Metalloenzyme, LuxS/M16 peptidase-like / Globular protein, non-globular alpha/beta subunit / Cytochrome b-c1 complex, subunit 6 / 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 9 / Cytochrome b-c1 complex subunit 8 superfamily / Cytochrome b-c1 complex subunit 9 superfamily / Ubiquinol-cytochrome C reductase, UQCRX/QCR9 like / Cytochrome b-c1 complex subunit Rieske, transmembrane domain / Ubiquinol cytochrome reductase transmembrane region / 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 / Cytochrome c-like domain / Cytochrome Bc1 Complex; Chain D, domain 2 / Rieske [2Fe-2S] iron-sulphur domain / Rieske [2Fe-2S] 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 / Single alpha-helices involved in coiled-coils or other helix-helix interfaces / Helix Hairpins / Up-down Bundle / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE / Chem-8PE / Chem-AZO / CARDIOLIPIN / FE2/S2 (INORGANIC) CLUSTER / HEME C / PROTOPORPHYRIN IX CONTAINING FE / 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE / Cytochrome c1, heme protein, mitochondrial / Cytochrome b-c1 complex subunit 6, mitochondrial ...1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE / Chem-8PE / Chem-AZO / CARDIOLIPIN / FE2/S2 (INORGANIC) CLUSTER / HEME C / PROTOPORPHYRIN IX CONTAINING FE / 1,2-DIMYRISTOYL-RAC-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 (cattle)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.8 Å
AuthorsXia, D. / Zhou, F. / Esser, L.
CitationJournal: J.Biol.Chem. / Year: 2019
Title: Crystal structure of bacterial cytochromebc1in complex with azoxystrobin reveals a conformational switch of the Rieske iron-sulfur protein subunit.
Authors: Esser, L. / Zhou, F. / Yu, C.A. / Xia, D.
History
DepositionDec 21, 2018Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 19, 2019Provider: repository / Type: Initial release
Revision 1.1Jun 26, 2019Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed ..._citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2Aug 21, 2019Group: Data collection / Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.3Oct 11, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_conn_type
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn_type.id

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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)250,14723
Polymers241,13311
Non-polymers9,01412
Water61334
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)500,29346
Polymers482,26622
Non-polymers18,02724
Water21612
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation10_665-x+1,-y+1,z1
Buried area110240 Å2
ΔGint-719 kcal/mol
Surface area161620 Å2
MethodPISA
Unit cell
Length a, b, c (Å)154.181, 154.181, 598.180
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number98
Space group name H-MI4122

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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 (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 (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 (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 (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 (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 (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 genetically manipulated source
Details: Amino terminal signal peptide of mitiochondrial bc1 Rieske protein
Source: (gene. exp.) Bos taurus (cattle) / Gene: UQCRFS1 / Production host: Bos taurus (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 (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: 6396.408 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (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 (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 genetically manipulated source
Source: (gene. exp.) Bos taurus (cattle) / Gene: CYC1 / Production host: Bos taurus (cattle) / References: UniProt: P00125

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Non-polymers , 9 types, 46 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 / Cardiolipin


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 / Heme B


Mass: 616.487 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#15: Chemical ChemComp-AZO / METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE / AZOXYSTROBIN / Azoxystrobin


Mass: 403.387 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C22H17N3O5
#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-HEC / HEME C / Heme C


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


Mass: 175.820 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Fe2S2
#19: Chemical ChemComp-MC3 / 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE


Mass: 677.933 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C36H72NO8P / Comment: phospholipid*YM
#20: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 34 / 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: 3.69 Å3/Da / Density % sol: 66.63 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.2
Details: 50 mM MOPS 7.2 pH, 20 mM Ammonium acetate, 20% glycerol. Incubation with 2-5 mol excess of Azoxystrobin. Precipitant 12% PEG4000, 0.5 M KCl, 0.1% DHPC; Protein:PPT ratio 1:0.57
Temp details: constant

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 5ID-B / Wavelength: 1.739 Å
DetectorType: MAR CCD 165 mm / Detector: CCD / Date: Feb 3, 2001
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.739 Å / Relative weight: 1
ReflectionResolution: 2.8→30 Å / Num. obs: 167324 / % possible obs: 99.8 % / Redundancy: 23.2 % / Rmerge(I) obs: 0.104 / Rpim(I) all: 0.022 / Rrim(I) all: 0.107 / Χ2: 1.009 / Net I/σ(I): 10
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) allΧ2% possible all
2.8-2.8515.21.18943920.8890.311.230.824100
2.85-2.924.81.40943990.9440.2871.4390.846100
2.9-2.9625.61.07344030.9650.2151.0950.757100
2.96-3.0225.60.90244090.9770.1810.920.702100
3.02-3.0825.50.83144180.9790.1670.8480.75100
3.08-3.1525.50.52844300.9850.1060.5390.786100
3.15-3.2325.30.4444110.9890.0890.4490.847100
3.23-3.3225.10.31144210.9940.0630.3170.92100
3.32-3.4224.90.2644470.9950.0530.2650.975100
3.42-3.5324.80.20244270.9960.0410.2071.055100
3.53-3.6523.70.16844220.9970.0350.1721.192100
3.65-3.823.40.16444580.9960.0340.1681.48399.9
3.8-3.9722.90.11844580.9980.0250.121.25699.8
3.97-4.1822.30.09844440.9980.0210.11.21199.8
4.18-4.4421.70.08144600.9990.0170.0831.2399.5
4.44-4.7821.30.07344540.9990.0160.0741.16799.2
4.78-5.2621.30.06544850.9990.0140.0671.17799.5
5.26-6.0221.80.06745500.9990.0140.0681.09299.9
6.02-7.5621.80.05745860.9990.0120.0591.02699.9
7.56-3021.80.04447400.9990.0090.0450.98898.1

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Processing

Software
NameVersionClassification
DENZOdata reduction
SCALEPACKdata scaling
PHENIXrefinement
PDB_EXTRACT3.24data extraction
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1SQX

1sqx


Resolution: 2.8→29.87 Å / SU ML: 0.41 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 32.44
RfactorNum. reflection% reflection
Rfree0.289 3731 2.23 %
Rwork0.251 --
obs0.2518 167324 98.72 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 270.33 Å2 / Biso mean: 108.8564 Å2 / Biso min: 37.99 Å2
Refinement stepCycle: final / Resolution: 2.8→29.87 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16342 0 1002 34 17378
Biso mean--120.53 57.78 -
Num. residues----2080
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 27

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.8-2.83540.31591400.322961146254100
2.8354-2.87270.34211360.328761346270100
2.8727-2.9120.44571410.34156063620499
2.912-2.95360.42131370.35546058619599
2.9536-2.99760.48091400.36746030617099
2.9976-3.04440.42761340.36246030616498
3.0444-3.09430.40021440.35286045618998
3.0943-3.14760.35431360.33526094623099
3.1476-3.20480.34361360.32815983611998
3.2048-3.26630.44051330.33475959609297
3.2663-3.33290.42911360.29746051618798
3.3329-3.40530.37991320.31246018615098
3.4053-3.48440.28921360.28986051618799
3.4844-3.57140.3261400.27116082622299
3.5714-3.66780.36841410.27356048618999
3.6678-3.77550.31221420.26885997613998
3.7755-3.89710.28921420.23966042618499
3.8971-4.03610.26311430.24276074621799
4.0361-4.19730.27491340.23426057619199
4.1973-4.38770.23871400.22136053619399
4.3877-4.61830.21851410.19816056619799
4.6183-4.90640.26551410.1966081622299
4.9064-5.28340.2351330.2046117625099
5.2834-5.81150.2841440.239261036247100
5.8115-6.64440.27961360.253161396275100
6.6444-8.34090.26911350.222261126247100
8.3409-29.87170.21881380.22636002614097
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)
10.7385-0.29030.37170.7432-0.46741.3030.08420.0003-0.0261-0.0779-0.00620.56430.1101-0.6475-00.7447-0.17860.03820.87630.01311.235832.922687.418193.7297
20.47440.37360.31280.67110.2460.98270.0034-0.23910.18420.1562-0.11590.5570.1728-0.7026-0.05190.8464-0.32730.21360.9099-0.00431.146135.54783.9542110.9342
30.84170.04140.35441.4002-0.08550.89610.1025-0.21270.24770.3767-0.10430.2245-0.2151-0.4642-0.03870.9566-0.16780.21710.6373-0.00950.970749.550595.6846116.0338
41.38660.2894-0.15830.946-0.28021.8710.0967-0.0160.2030.13840.02670.0391-0.2428-0.1349-0.0070.847-0.13850.05090.3418-0.00440.74568.3328104.383793.5497
51.0036-0.73860.38560.99480.42671.21620.0277-0.10720.1028-0.1847-0.03690.1784-0.2003-0.1603-0.00220.8994-0.0876-0.03850.4125-0.00370.884162.546289.185577.6415
60.84240.00860.24451.613-0.10661.67110.1050.1365-0.086-0.4965-0.0680.46720.0683-0.16590.02090.8267-0.1203-0.12080.39750.01860.881956.174887.204973.6295
70.2734-0.05020.09770.250.21550.21930.0977-0.53841.01410.4739-0.30070.0271-0.74220.1341-0.01111.4705-0.50990.1121.036-0.00861.244663.325976.2264136.5706
80.99870.367-0.10921.32880.10990.52130.3327-0.6194-0.14780.8563-0.2461-0.0280.1053-0.07390.94741.6681-0.65520.07090.97980.0640.791667.489564.456161.93
90.0029-0.00460.00360.0074-0.00210.0044-0.0684-0.1965-0.29690.0248-0.11630.16430.0634-0.2274-0.00012.0134-0.64580.08921.4025-0.11250.73568.200970.6513167.0221
100.0241-0.01960.02110.0236-0.01340.07420.01110.2691-0.15780.2715-0.12770.1250.0417-0.2382-0.00031.21-0.4340.02620.68440.02720.823466.138463.661145.9768
110.74390.2946-0.21340.706-0.46750.46460.1877-0.3178-0.0620.4072-0.1092-0.05280.36810.0310.68181.4413-0.6531-0.01710.75040.23140.926464.074843.9847150.7454
120.55450.75390.22891.01430.41070.53780.1723-0.4851-0.14330.1165-0.1558-0.2930.4350.0850.4572.2095-0.80460.52351.86820.11951.119544.840160.0146181.911
130.20220.1223-0.17760.0809-0.11420.1876-0.1936-0.3288-0.10660.2409-0.01810.1240.01510.0614-0.16682.6402-0.69150.58921.872-0.0861.012746.366774.9024194.4292
140.24040.01870.04940.00040.01050.01790.3846-0.89880.15690.2676-0.02150.1345-0.1787-0.2126-0.19662.6872-0.90970.4741.9469-0.05970.85455.181373.6421193.1274
150.0773-0.0805-0.01370.15190.07410.0348-0.1662-0.27370.54890.68670.2955-0.10050.0141-0.0285-0.00012.6219-0.56620.22031.8992-0.28781.184563.927687.3492200.9066
160.5111-1.1218-0.112.47720.25170.0289-0.1516-0.3327-0.0081.15940.1769-0.07890.02280.01150.01452.5828-0.87880.28311.76440.16910.932859.279166.3859192.8053
170.0386-0.16260.12840.7358-0.59540.4923-0.1166-0.1999-0.2150.5576-0.2121-0.15730.23180.19740.19212.6562-1.08540.2222.21730.48121.286452.453147.1963199.879
180.1336-0.07810.12970.0291-0.05090.10410.1559-0.7172-0.02980.5099-0.03280.0789-0.246-0.2827-0.46992.5991-0.90420.72482.01560.17011.011246.166962.4617198.9855
190.3782-0.32880.13620.2944-0.11940.5089-0.0274-0.388-0.07430.13090.25140.2582-0.2612-0.3156-0.05762.4033-0.83960.63211.54080.11850.852847.28469.4488188.27
200.3806-0.2687-0.27450.22910.07770.640.3347-0.3776-0.05850.5341-0.21440.2345-0.2594-0.4279-0.30881.3818-0.52180.41060.9505-0.02050.779744.615275.5051154.0175
210.64010.35320.84541.0450.42871.69650.08450.06530.1818-0.24070.26070.44630.0002-0.5077-0.10261.0795-0.52210.06310.89080.060.981147.38863.7491116.5897
220.6537-0.4681-0.36610.46660.3060.2474-0.1489-0.01030.6561-0.30650.5183-0.4199-0.26360.37940.2780.8573-0.4174-0.26531.0017-0.06661.1428116.792482.6936119.8155
230.7694-0.48090.07020.9429-0.07510.92560.0498-0.2257-0.20690.5692-0.067-0.42510.70190.45190.1261.6914-0.5174-0.49311.10110.07361.1476108.425367.957151.7587
240.9132-0.40930.00790.1679-0.0061-0.0203-0.1105-0.1016-0.38670.20920.05330.0777-0.17440.08910.05351.0093-0.2483-0.15960.62520.23120.776382.40542.4938191.0219
250.3318-0.2986-0.22640.28090.34040.8372-0.0431-0.3368-0.47020.2799-0.0949-0.0190.8261-0.1156-0.32381.3165-0.54860.10990.68550.06660.97857.22143.5147125.9131
260.20240.0148-0.07030.8754-0.62672.70760.2016-0.2065-0.32640.5234-0.22490.5783-0.0276-0.7071-0.28461.0928-0.4660.15670.74950.04740.970850.05557.0655124.2055
271.67480.8272-0.20960.402-0.09650.0115-0.16740.1203-0.5238-0.1211-0.19120.38130.2561-0.094-1.3791.1299-1.01730.14530.82510.13711.002551.324544.1712121.259
280.3446-0.1678-0.06410.26940.0121.18320.0493-0.1943-0.04130.2157-0.171-0.20330.3830.36650.01151.2763-0.2303-0.04920.61160.14010.917278.23543.4903119.1825
291.768-0.48750.16040.52550.18460.56030.2578-0.8250.57140.4056-0.02510.1556-0.06810.0206-0.07811.1137-0.40690.1990.80960.04821.05150.248871.3267125.907
300.67750.0692-0.20480.7984-0.2180.18510.0826-0.1732-0.22640.49060.01960.12310.0849-0.27750.4221.6877-0.88020.32511.08350.18111.012746.532944.9727158.1881
310.1101-0.07710.01760.0618-0.03810.0496-0.2848-0.0108-0.2913-0.021-0.0045-0.0076-0.0693-0.1110.00032.5282-0.91870.64082.26850.00611.588232.882253.9318196.6137
320.02040.0045-0.02520.06530.01470.0319-0.0862-0.0856-0.18080.1556-0.20850.1416-0.0970.107-0.00012.3691-0.65440.27831.93870.34981.582339.640435.218193.2179
330.52450.25310.07920.18060.1680.2712-0.1169-0.69190.02570.20420.0595-0.37110.0098-0.09-0.02662.3423-0.67630.49681.93970.29551.410742.67445.5501191.1534
340.1859-0.10350.0530.09490.03780.02560.5387-0.1345-1.10330.6642-0.00620.96270.9964-0.99710.03141.6723-0.19840.09551.0298-0.00971.478555.953584.670291.5292
350.1606-0.0868-0.03790.45840.19430.12060.4497-0.28950.39320.4306-0.01540.7756-0.2504-1.03970.00011.6709-0.28980.49411.3875-0.10241.362838.880490.9807152.5543
362.609-0.27821.76060.0268-0.1821.1893-0.5388-0.24890.42550.5197-0.03950.1523-0.611-0.1311-0.23882.3663-0.66790.57321.7939-0.08731.214337.844684.75186.336
370.0198-0.01540.00380.0075-0.0011-0.0001-0.0052-0.2705-0.49090.1701-0.3214-0.5526-0.10210.41480.00012.2944-0.33220.03541.1119-0.21851.470468.6174112.6449130.7576
380.33420.07830.02430.07680.11190.15290.2355-0.2046-0.06930.4277-0.27410.4254-0.4616-0.2755-0.00021.7946-0.2810.30211.0922-0.1571.129153.7098104.8043141.9631
390.0138-0.0083-0.02040.00180.01010.0193-0.2137-0.3040.37790.06320.41620.1757-0.0326-0.28360.00022.3277-0.30630.2611.7612-0.27921.438744.3713101.8033166.7921
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 215 )A1 - 215
2X-RAY DIFFRACTION2chain 'A' and (resid 216 through 264 )A216 - 264
3X-RAY DIFFRACTION3chain 'A' and (resid 265 through 446 )A265 - 446
4X-RAY DIFFRACTION4chain 'B' and (resid 15 through 223 )B15 - 223
5X-RAY DIFFRACTION5chain 'B' and (resid 224 through 293 )B224 - 293
6X-RAY DIFFRACTION6chain 'B' and (resid 294 through 439 )B294 - 439
7X-RAY DIFFRACTION7chain 'C' and (resid 2 through 32 )C2 - 32
8X-RAY DIFFRACTION8chain 'C' and (resid 33 through 286 or resid 1101 )C33 - 286
9X-RAY DIFFRACTION8chain 'C' and (resid 33 through 286 or resid 1101 )C1101
10X-RAY DIFFRACTION9chain 'C' and resid 1001C1001
11X-RAY DIFFRACTION10chain 'C' and resid 1002C1002
12X-RAY DIFFRACTION11chain 'C' and (resid 287 through 379 )C287 - 379
13X-RAY DIFFRACTION12chain 'D' and (resid 1 through 22 )D1 - 22
14X-RAY DIFFRACTION13chain 'D' and (resid 23 through 35 )D23 - 35
15X-RAY DIFFRACTION14chain 'D' and (resid 36 through 57 or resid 1001)D36 - 57
16X-RAY DIFFRACTION14chain 'D' and (resid 36 through 57 or resid 1001)D1001
17X-RAY DIFFRACTION15chain 'D' and (resid 58 through 84 )D58 - 84
18X-RAY DIFFRACTION16chain 'D' and (resid 85 through 131 )D85 - 131
19X-RAY DIFFRACTION17chain 'D' and (resid 132 through 151 )D132 - 151
20X-RAY DIFFRACTION18chain 'D' and (resid 152 through 178 )D152 - 178
21X-RAY DIFFRACTION19chain 'D' and (resid 179 through 197 )D179 - 197
22X-RAY DIFFRACTION20chain 'D' and (resid 198 through 231 )D198 - 231
23X-RAY DIFFRACTION21chain 'D' and (resid 232 through 241 )D232 - 241
24X-RAY DIFFRACTION22chain 'E' and (resid 1 through 15 )E1 - 15
25X-RAY DIFFRACTION23chain 'E' and (resid 16 through 73 )E16 - 73
26X-RAY DIFFRACTION24chain 'E' and (resid 74 through 196 or resid 1001)E74 - 196
27X-RAY DIFFRACTION24chain 'E' and (resid 74 through 196 or resid 1001)E1001
28X-RAY DIFFRACTION25chain 'F' and (resid 6 through 51 )F6 - 51
29X-RAY DIFFRACTION26chain 'F' and (resid 52 through 79 )F52 - 79
30X-RAY DIFFRACTION27chain 'F' and (resid 80 through 90 )F80 - 90
31X-RAY DIFFRACTION28chain 'F' and (resid 91 through 110 )F91 - 110
32X-RAY DIFFRACTION29chain 'G' and (resid 1 through 28 )G1 - 28
33X-RAY DIFFRACTION30chain 'G' and (resid 29 through 75 )G29 - 75
34X-RAY DIFFRACTION31chain 'H' and (resid 12 through 27 )H12 - 27
35X-RAY DIFFRACTION32chain 'H' and (resid 28 through 45 )H28 - 45
36X-RAY DIFFRACTION33chain 'H' and (resid 46 through 78 )H46 - 78
37X-RAY DIFFRACTION34chain 'I'I20 - 70
38X-RAY DIFFRACTION35chain 'J' and (resid 1 through 46 )J1 - 46
39X-RAY DIFFRACTION36chain 'J' and (resid 47 through 61 )J47 - 61
40X-RAY DIFFRACTION37chain 'K' and (resid 2 through 7 )K2 - 7
41X-RAY DIFFRACTION38chain 'K' and (resid 8 through 36 )K8 - 36
42X-RAY DIFFRACTION39chain 'K' and (resid 37 through 53 )K37 - 53

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