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- PDB-5klv: Structure of bos taurus cytochrome bc1 with fenamidone inhibited -

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Basic information

Entry
Database: PDB / ID: 5klv
TitleStructure of bos taurus cytochrome bc1 with fenamidone inhibited
Components
  • (Cytochrome b-c1 complex subunit ...) x 9
  • Cytochrome b
  • Cytochrome c1, heme protein, mitochondrial
KeywordsOXIDOREDUCTASE / mitochondrial respiratory chain / cytochrome bc1 complex / fenamidone / 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 / Ubiquinol cytochrome reductase, transmembrane domain / 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 ...Single alpha-helices involved in coiled-coils or other helix-helix interfaces - #220 / Ubiquinol cytochrome reductase, transmembrane domain / 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 / Rieske Iron-sulfur Protein / Rieske [2Fe-2S] iron-sulphur domain / 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 / 3-layer Sandwich / 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 Beta / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE / Chem-8PE / CARDIOLIPIN / FE2/S2 (INORGANIC) CLUSTER / Chem-FNM / HEME C / PROTOPORPHYRIN IX CONTAINING FE / DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE / 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 / Chem-FNM / HEME C / PROTOPORPHYRIN IX CONTAINING FE / DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE / 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 (cattle)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 2.652 Å
AuthorsXia, D. / Esser, L. / Zhou, F. / Zhou, Y. / Xiao, Y. / Tang, W.K. / Yu, C.A. / Qin, Z.
CitationJournal: J.Biol.Chem. / Year: 2016
Title: Hydrogen Bonding to the Substrate Is Not Required for Rieske Iron-Sulfur Protein Docking to the Quinol Oxidation Site of Complex III.
Authors: Esser, L. / Zhou, F. / Zhou, Y. / Xiao, Y. / Tang, W.K. / Yu, C.A. / Qin, Z. / Xia, D.
History
DepositionJun 25, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 12, 2016Provider: repository / Type: Initial release
Revision 1.1Nov 2, 2016Group: Database references
Revision 1.2Dec 7, 2016Group: Database references
Revision 1.3Sep 27, 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 / citation / database_2 / pdbx_initial_refinement_model / struct_conn / struct_conn_type
Item: _citation.journal_id_CSD / _database_2.pdbx_DOI ..._citation.journal_id_CSD / _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)251,05928
Polymers241,13311
Non-polymers9,92617
Water90150
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)502,11956
Polymers482,26622
Non-polymers19,85334
Water21612
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation10_665-x+1,-y+1,z1
Buried area114340 Å2
ΔGint-764 kcal/mol
Surface area159580 Å2
MethodPISA
Unit cell
Length a, b, c (Å)153.986, 153.986, 592.713
Angle α, β, γ (deg.)90.00, 90.00, 90.00
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 / 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 (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 natural source / Source: (natural) Bos taurus (cattle) / References: UniProt: P00125

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Non-polymers , 12 types, 67 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-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#15: Chemical ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME / Heme B


Mass: 616.487 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#16: Chemical ChemComp-FNM / (5S)-5-methyl-2-(methylsulfanyl)-5-phenyl-3-(phenylamino)-3,5-dihydro-4H-imidazol-4-one / Fenamidone


Mass: 311.401 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C17H17N3OS / Comment: inhibitor*YM
#17: 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
#18: Chemical ChemComp-CL / CHLORIDE ION / Chloride


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


Mass: 618.503 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C34H34FeN4O4
#20: Chemical ChemComp-PEF / DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE / 3-[AMINOETHYLPHOSPHORYL]-[1,2-DI-PALMITOYL]-SN-GLYCEROL / Phosphatidylethanolamine


Mass: 691.959 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C37H74NO8P / Comment: phospholipid*YM
#21: Chemical ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER / Iron–sulfur cluster


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


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


Mass: 18.015 Da / Num. of mol.: 50 / 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: 3.64 Å3/Da / Density % sol: 66.23 %
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 Fenamidone. Precipitant 12% PEG4000, 0.5 M KCl, 0.1% DHPC; Protein:PPT ratio 1:0.57

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: MARRESEARCH / Detector: AREA DETECTOR / Date: Aug 21, 2012
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.65→50 Å / Num. obs: 103188 / % possible obs: 99.9 % / Redundancy: 14.1 % / Biso Wilson estimate: 64.97 Å2 / Rmerge(I) obs: 0.152 / Net I/σ(I): 7.6
Reflection shellResolution: 2.65→2.7 Å / Redundancy: 11.6 % / Rmerge(I) obs: 1.684 / % possible all: 99.9

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Processing

Software
NameVersionClassification
PHENIX(1.11rc1_2513: ???)refinement
DENZOdata reduction
SCALEPACKdata scaling
PDB_EXTRACT3.2data extraction
HKL-2000data reduction
PHENIXphasing
RefinementMethod to determine structure: FOURIER SYNTHESIS
Starting model: 1SQX

1sqx


Resolution: 2.652→34.676 Å / SU ML: 0.39 / Cross valid method: THROUGHOUT / σ(F): 1.37 / Phase error: 29.19 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.269 1687 1.65 %
Rwork0.2283 --
obs0.229 102445 99.19 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.652→34.676 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16315 0 548 50 16913
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00517283
X-RAY DIFFRACTIONf_angle_d0.74723429
X-RAY DIFFRACTIONf_dihedral_angle_d15.59810222
X-RAY DIFFRACTIONf_chiral_restr0.0432523
X-RAY DIFFRACTIONf_plane_restr0.0052951
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.6517-2.72970.3471360.33948088X-RAY DIFFRACTION97
2.7297-2.81780.36211380.31798292X-RAY DIFFRACTION99
2.8178-2.91850.35131390.3048303X-RAY DIFFRACTION99
2.9185-3.03520.35181400.28728337X-RAY DIFFRACTION100
3.0352-3.17330.30371380.27448325X-RAY DIFFRACTION99
3.1733-3.34050.30111410.2528392X-RAY DIFFRACTION100
3.3405-3.54960.29371400.23638356X-RAY DIFFRACTION99
3.5496-3.82330.29261390.22138361X-RAY DIFFRACTION99
3.8233-4.20750.25391410.2048418X-RAY DIFFRACTION99
4.2075-4.81490.20481420.18098418X-RAY DIFFRACTION99
4.8149-6.0610.25761430.2098574X-RAY DIFFRACTION100
6.061-34.67940.23311500.20748894X-RAY DIFFRACTION100
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
11.1458-0.2274-0.32581.3172-0.77492.20570.03570.0123-0.05780.08070.01360.46720.1154-0.7417-0.08020.3076-0.1255-0.00620.48180.0160.717532.462392.430289.8946
20.8539-0.38410.27550.79090.71791.23450.10220.1357-0.0979-0.1226-0.0270.29790.0296-0.150.010.6074-0.31210.11380.453-0.02620.709539.439174.8076100.4148
32.55270.9302-0.29033.62250.12221.87890.05110.0748-0.20750.04060.30621.21360.3151-1.0072-0.36090.4104-0.1312-0.0420.75940.06140.800225.538787.209792.2189
40.22750.4212-0.54182.0854-0.18521.8419-0.10770.00920.13850.24150.0190.4662-0.0839-0.5074-0.28650.5161-0.36210.23760.34860.01350.6437.338786.9563111.215
50.20310.20180.3121.1278-0.66711.63320.0057-0.22380.05590.4387-0.1190.0624-0.3001-0.4194-0.17840.6741-0.2390.24070.2489-0.04970.667149.609195.0186115.242
60.1424-0.0052-0.04260.2572-0.02010.09470.1671-0.03850.12390.2502-0.0999-0.0984-0.1823-0.14420.00610.6388-0.30680.0499-0.35020.02850.527868.0417104.21292.7521
70.4038-0.1216-0.47430.03970.14730.56480.0032-0.08520.0659-0.04350.0953-0.1779-0.16260.2212-0.00990.7425-0.0922-0.04820.18080.00340.649670.546789.932378.398
80.0690.119901.71880.53020.23860.09760.1948-0.091-0.2222-0.02260.3887-0.161-0.14190.12010.5628-0.2129-0.20130.0570.02320.67353.240588.949872.8448
90.29340.07380.17481.28920.51820.2803-0.16190.0884-0.1559-0.1980.0167-0.01430.1324-0.04180.16080.6023-0.1391-0.07920.0969-0.02260.625767.74573.015774.1363
101.7380.97870.38681.04920.37760.13820.276-0.41380.63810.5659-0.32540.2408-0.10560.08830.07371.0751-0.46460.06290.5343-0.02870.816363.209375.5467136.0252
110.27760.1868-0.10060.7666-0.36150.25890.1219-0.38880.06130.6026-0.1380.0809-0.1557-0.0725-0.06691.2513-0.55490.16330.48060.01090.479165.690467.7567160.6939
120.0395-0.23110.1281.4799-0.580.67070.2997-0.2941-0.01270.2138-0.1785-0.1778-0.31640.0167-0.15431.6082-0.5413-0.00580.8540.17510.683274.724656.924173.8332
130.47120.404-0.51720.4576-0.70381.20380.3066-0.5333-0.1960.6419-0.3876-0.320.20990.21810.18911.2126-0.4916-0.07470.55670.1210.5379.530764.0902162.8481
140.2976-0.0101-0.04090.5370.03640.41860.1048-0.3841-0.18810.4927-0.0571-0.02080.03090.00690.59521.1813-0.54920.25030.54590.12430.466660.42261.518157.3498
150.0512-0.00030.02110.09-0.01880.0130.068-0.0587-0.03290.0820.0150.28280.0815-0.07360.01080.9613-0.57550.08040.34670.16020.551264.777146.641149.0473
160.49040.2917-0.12540.7222-0.26750.09930.0989-0.2664-0.10440.3934-0.0862-0.0381-0.06420.03320.00870.8346-0.41470.05250.41110.18490.623363.347839.3176150.8211
170.25610.57250.2013.1217-1.04211.35490.2304-0.4856-0.0956-0.4294-0.1601-0.35130.0471-0.23130.04991.6739-0.45760.41311.30350.12310.771544.722559.438181.1954
180.645-0.2893-0.35020.5568-0.08261.46260.0222-0.53660.02950.51450.11590.0546-0.10070.0342-0.1071.9788-0.6520.31471.38420.02250.561657.738973.7213194.2337
191.54890.4726-1.22444.0468-2.36451.9820.0492-0.6435-0.16210.6421-0.4212-0.2136-0.20440.76770.40091.9402-0.57840.17211.41380.39690.865352.640246.7289199.2017
200.429-0.0893-0.09760.03760.08580.32450.0124-0.5134-0.19580.4761-0.05830.1409-0.04720.0481-0.35321.508-0.46460.54410.99920.14870.548745.667169.4286175.6449
215.673-0.0805-2.44259.6159-2.14413.7926-0.13860.5087-0.6426-0.3531-0.15170.55340.6402-0.91890.33320.5029-0.30920.06050.4889-0.06640.574547.182263.4422115.6224
220.9505-0.1236-0.30540.53440.04691.04610.1257-0.3487-0.08320.3465-0.1203-0.29210.34030.7004-0.08960.9568-0.3574-0.31220.79730.01270.7019110.281871.6266143.5616
233.3812-0.5406-1.29014.9127-2.10674.01550.0883-1.2389-0.49520.347-0.2240.15790.22550.45550.06361.5658-0.1621-0.0831.54990.41070.819282.130241.0578191.8006
245.0634-1.6566-0.24853.8051-2.09175.8064-0.8308-0.8439-0.45960.67480.5456-0.02530.08230.43270.29472.074-0.249-0.09791.28950.3780.949282.054842.1196186.5575
252.23761.0138-0.87072.3013-1.6191.1524-0.38590.4859-0.1834-0.89480.29210.09250.6204-0.2611-0.03361.2271-0.58360.08830.68440.08480.710150.917832.4419127.8968
260.249-0.04930.04510.2466-0.11550.0836-0.0009-0.05-0.0784-0.04950.09420.18790.0601-0.0713-0.05860.7534-0.39210.21590.45020.09160.657952.666848.4811125.4343
270.0582-0.0053-0.02340.2782-0.08640.160.1329-0.12130.10420.2577-0.01080.10810.0263-0.07120.1010.702-0.36380.10690.29280.02040.507960.191955.6247120.758
280.73570.1519-0.36280.281-0.25620.30860.1491-0.3029-0.04060.2637-0.12880.35890.0033-0.1109-0.10140.9222-0.5380.19290.68690.00860.761747.258548.2984123.7808
295.535-1.1931.66081.3559-0.46972.03110.0858-0.5296-0.87090.4460.04030.06290.4138-0.0275-0.08711.0244-0.1553-0.01580.41250.16360.672678.337243.4854118.4077
304.85222.67180.04959.4808-0.80895.58770.3686-0.01870.07230.4190.0864-1.0256-0.27570.3091-0.32320.5684-0.16250.21050.34250.0550.649664.798369.3935122.6712
311.929-0.0247-1.04161.4858-0.88191.19360.3567-0.7853-0.12450.6135-0.10040.4785-0.35170.0209-0.29230.81-0.41950.26170.73140.01990.839941.51971.0474128.532
321.01350.3194-0.25872.7736-1.53521.54360.16050.0047-0.12540.29460.17950.04260.033-0.4531-0.23321.0984-0.42850.27640.65350.09990.63646.397345.4283153.7471
336.3313-3.64520.65482.25080.63586.786-0.3492-0.4926-0.6482-0.77690.2080.21171.8647-0.1480.1831.57-0.47130.47821.32270.19940.90653.111431.8366183.6952
343.4864-0.32150.8030.9956-1.1644.4162-0.30830.4703-0.43890.3942-0.4386-0.16480.0331-0.33860.68382.2854-0.510.59141.50420.10390.989732.480953.1123195.8677
351.6850.3019-1.60841.99991.4563.177-0.3076-0.5527-0.51470.6773-0.17040.1186-0.03250.28750.47911.9705-0.63550.29841.27130.16750.930539.57634.3831192.7736
362.35640.146-0.27160.06270.32382.1494-0.2011-0.5509-0.68660.32850.25430.64290.7686-0.167-0.10391.5605-0.50020.32271.43120.3710.855642.63745.4723190.058
374.34692.6974-0.21744.7346-0.05121.80.16270.06260.3498-0.187-0.42450.43750.2374-0.74230.21491.2356-0.16020.26050.969-0.21910.822534.879993.8157138.0032
382.3062-1.4251.21564.183-0.47560.66520.1208-0.56010.41980.35520.37140.09590.2112-0.7069-0.54591.1547-0.35130.36250.7752-0.14830.725140.826788.6222159.4434
391.3279-0.6176-1.14230.8048-0.25742.1823-0.2363-0.0313-0.38740.4102-0.21040.24510.2746-0.3020.42071.5584-0.29730.57961.50390.17331.073537.529281.0121181.8115
409.66741.4329-1.85823.8857-4.69495.6741-0.3153-0.4660.58980.9443-0.10170.2510.2454-0.04950.3281.7040.27440.40871.8664-0.50790.949237.867288.4408190.7928
410.9238-0.3664-0.39372.1531-1.98998.10510.1405-0.24810.18130.6527-0.312-0.0131-1.0518-0.24150.22981.3652-0.30650.2260.645-0.24740.806254.9116105.2514143.5246
425.1541.23660.35655.33194.80934.4868-0.1763-0.64320.2978-0.12380.121-0.0995-0.36110.04230.04181.5927-0.32310.32791.6257-0.36760.916940.2665100.6123164.701
432.99680.09081.07629.29076.14194.4051-0.31130.0744-0.0958-0.32630.27020.27520.34630.01060.03271.2453-0.40480.0970.9667-0.09010.580268.078570.4779166.171
440.7997-0.03860.71280.151-0.43361.7038-0.01680.010.18940.2425-0.01730.1849-0.29270.1397-0.0061.0262-0.44870.10280.61360.01080.52666.217363.2738145.1502
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 119 )
2X-RAY DIFFRACTION2chain 'A' and (resid 120 through 170 )
3X-RAY DIFFRACTION3chain 'A' and (resid 171 through 215 )
4X-RAY DIFFRACTION4chain 'A' and (resid 216 through 277 )
5X-RAY DIFFRACTION5chain 'A' and (resid 278 through 446 )
6X-RAY DIFFRACTION6chain 'B' and (resid 15 through 223 )
7X-RAY DIFFRACTION7chain 'B' and (resid 224 through 266 )
8X-RAY DIFFRACTION8chain 'B' and (resid 267 through 419 )
9X-RAY DIFFRACTION9chain 'B' and (resid 420 through 439 )
10X-RAY DIFFRACTION10chain 'C' and (resid 3 through 32 )
11X-RAY DIFFRACTION11chain 'C' and (resid 33 through 133 )
12X-RAY DIFFRACTION12chain 'C' and (resid 134 through 152 )
13X-RAY DIFFRACTION13chain 'C' and (resid 153 through 201 or resid 1101)
14X-RAY DIFFRACTION14chain 'C' and (resid 202 through 286 )
15X-RAY DIFFRACTION15chain 'C' and (resid 287 through 340 )
16X-RAY DIFFRACTION16chain 'C' and (resid 341 through 379 )
17X-RAY DIFFRACTION17chain 'D' and (resid 1 through 22 )
18X-RAY DIFFRACTION18chain 'D' and (resid 23 through 131 or resid 1001)
19X-RAY DIFFRACTION19chain 'D' and (resid 132 through 151 )
20X-RAY DIFFRACTION20chain 'D' and (resid 152 through 231 )
21X-RAY DIFFRACTION21chain 'D' and (resid 232 through 241 )
22X-RAY DIFFRACTION22chain 'E' and (resid 1 through 73 )
23X-RAY DIFFRACTION23chain 'E' and (resid 74 through 122 )
24X-RAY DIFFRACTION24chain 'E' and (resid 123 through 196 or resid 1001)
25X-RAY DIFFRACTION25chain 'F' and (resid 6 through 24 )
26X-RAY DIFFRACTION26chain 'F' and (resid 25 through 35 )
27X-RAY DIFFRACTION27chain 'F' and (resid 36 through 70 )
28X-RAY DIFFRACTION28chain 'F' and (resid 71 through 90 )
29X-RAY DIFFRACTION29chain 'F' and (resid 91 through 110 )
30X-RAY DIFFRACTION30chain 'G' and (resid 1 through 10 )
31X-RAY DIFFRACTION31chain 'G' and (resid 11 through 30 )
32X-RAY DIFFRACTION32chain 'G' and (resid 31 through 68 )
33X-RAY DIFFRACTION33chain 'G' and (resid 69 through 75 )
34X-RAY DIFFRACTION34chain 'H' and (resid 12 through 27 )
35X-RAY DIFFRACTION35chain 'H' and (resid 28 through 46 )
36X-RAY DIFFRACTION36chain 'H' and (resid 47 through 78 )
37X-RAY DIFFRACTION37chain 'J' and (resid 1 through 16 )
38X-RAY DIFFRACTION38chain 'J' and (resid 17 through 46 )
39X-RAY DIFFRACTION39chain 'J' and (resid 47 through 55 )
40X-RAY DIFFRACTION40chain 'J' and (resid 56 through 61 )
41X-RAY DIFFRACTION41chain 'K' and (resid 2 through 42 )
42X-RAY DIFFRACTION42chain 'K' and (resid 43 through 51 )
43X-RAY DIFFRACTION43chain 'C' and resid 1001
44X-RAY DIFFRACTION44chain 'C' and resid 1002

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