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- PDB-5kli: Rhodobacter sphaeroides bc1 with stigmatellin and antimycin -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 5kli
TitleRhodobacter sphaeroides bc1 with stigmatellin and antimycin
Components
  • Cytochrome b
  • Cytochrome c1
  • Ubiquinol-cytochrome c reductase iron-sulfur subunit
KeywordsOXIDOREDUCTASE / Mitochondrial respiratory chain complex / cytochrome bc1 / inhibitors / electron transfer
Function / homology
Function and homology information


respiratory chain complex III / quinol-cytochrome-c reductase / quinol-cytochrome-c reductase activity / respiratory electron transport chain / 2 iron, 2 sulfur cluster binding / electron transfer activity / heme binding / metal ion binding / plasma membrane
Similarity search - Function
Ubiquitinol-cytochrome C reductase, Fe-S subunit, TAT signal / Ubiquitinol-cytochrome C reductase Fe-S subunit TAT signal / Single helix bin / Cytochrome c1, transmembrane anchor, C-terminal / Cytochrome Bc1 Complex; Chain C / Cytochrome Bc1 Complex; Chain C / Rieske Iron-sulfur Protein / Rieske [2Fe-2S] iron-sulphur domain / 3-layer Sandwich / Cytochrome b ...Ubiquitinol-cytochrome C reductase, Fe-S subunit, TAT signal / Ubiquitinol-cytochrome C reductase Fe-S subunit TAT signal / Single helix bin / Cytochrome c1, transmembrane anchor, C-terminal / Cytochrome Bc1 Complex; Chain C / Cytochrome Bc1 Complex; Chain C / Rieske Iron-sulfur Protein / Rieske [2Fe-2S] iron-sulphur domain / 3-layer Sandwich / Cytochrome b / Twin-arginine translocation pathway, signal sequence, bacterial/archaeal / 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. / 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 / Cytochrome c-like domain / Cytochrome Bc1 Complex; Chain D, domain 2 / 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 / Twin arginine translocation (Tat) signal profile. / Twin-arginine translocation pathway, signal sequence / Single alpha-helices involved in coiled-coils or other helix-helix interfaces / Up-down Bundle / Orthogonal Bundle / Mainly Beta / Mainly Alpha
Similarity search - Domain/homology
Chem-ANJ / FE2/S2 (INORGANIC) CLUSTER / HEME C / PROTOPORPHYRIN IX CONTAINING FE / Chem-LOP / STIGMATELLIN A / STRONTIUM ION / Cytochrome c1 / Cytochrome b / Ubiquinol-cytochrome c reductase iron-sulfur subunit
Similarity search - Component
Biological speciesRhodobacter sphaeroides (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.996 Å
AuthorsXia, D. / Esser, L. / Zhou, F. / Tang, W.K. / Yu, C.A.
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 24, 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
Revision 1.4Nov 6, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Cytochrome b
B: Cytochrome c1
C: Ubiquinol-cytochrome c reductase iron-sulfur subunit
E: Cytochrome b
F: Cytochrome c1
G: Ubiquinol-cytochrome c reductase iron-sulfur subunit
K: Cytochrome b
L: Cytochrome c1
M: Ubiquinol-cytochrome c reductase iron-sulfur subunit
O: Cytochrome b
P: Cytochrome c1
Q: Ubiquinol-cytochrome c reductase iron-sulfur subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)413,95546
Polymers398,42012
Non-polymers15,53634
Water00
1
A: Cytochrome b
B: Cytochrome c1
C: Ubiquinol-cytochrome c reductase iron-sulfur subunit
E: Cytochrome b
F: Cytochrome c1
G: Ubiquinol-cytochrome c reductase iron-sulfur subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)206,97823
Polymers199,2106
Non-polymers7,76817
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area34810 Å2
ΔGint-421 kcal/mol
Surface area71020 Å2
MethodPISA
2
K: Cytochrome b
L: Cytochrome c1
M: Ubiquinol-cytochrome c reductase iron-sulfur subunit
O: Cytochrome b
P: Cytochrome c1
Q: Ubiquinol-cytochrome c reductase iron-sulfur subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)206,97823
Polymers199,2106
Non-polymers7,76817
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area34950 Å2
ΔGint-421 kcal/mol
Surface area70830 Å2
MethodPISA
Unit cell
Length a, b, c (Å)118.861, 126.929, 127.891
Angle α, β, γ (deg.)64.64, 87.69, 61.80
Int Tables number1
Space group name H-MP1

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Components

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Protein , 3 types, 12 molecules AEKOBFLPCGMQ

#1: Protein
Cytochrome b


Mass: 50087.422 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Rhodobacter sphaeroides (bacteria) / Gene: petB, fbcB / Production host: Rhodobacter sp. (bacteria) / References: UniProt: Q02761
#2: Protein
Cytochrome c1


Mass: 29589.158 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Rhodobacter sphaeroides (bacteria) / Gene: petC, fbcC / Production host: Rhodobacter sp. (bacteria) / References: UniProt: Q02760
#3: Protein
Ubiquinol-cytochrome c reductase iron-sulfur subunit / Rieske iron-sulfur protein / RISP


Mass: 19928.375 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Rhodobacter sphaeroides (bacteria) / Gene: petA, fbcF / Production host: Rhodobacter sp. (bacteria) / References: UniProt: Q02762, quinol-cytochrome-c reductase

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Non-polymers , 7 types, 34 molecules

#4: Chemical
ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME


Mass: 616.487 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#5: Chemical
ChemComp-SMA / STIGMATELLIN A


Mass: 514.650 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C30H42O7
#6: Chemical
ChemComp-ANJ / (2R,3S,6S,7R,8R)-3-{[3-(FORMYLAMINO)-2-HYDROXYBENZOYL]AMINO}-8-HEXYL-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL (2S)-2-METHYLBUTANOATE


Mass: 548.625 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C28H40N2O9
#7: Chemical
ChemComp-SR / STRONTIUM ION


Mass: 87.620 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Sr
#8: Chemical
ChemComp-LOP / (1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(DODECANOYLOXY)METHYL]ETHYL (9Z)-OCTADEC-9-ENOATE / LAURYL OLEYL PHOSPHATIDYL ETHANOLAMINE


Mass: 661.890 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C35H68NO8P / Comment: phospholipid*YM
#9: Chemical
ChemComp-HEC / HEME C


Mass: 618.503 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C34H34FeN4O4
#10: Chemical
ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER


Mass: 175.820 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe2S2

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Details

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: 3.78 Å3/Da / Density % sol: 67.43 %
Crystal growTemperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8
Details: 9% PEG400, 10 mM Sr(NO3)2, 0.06% sucrose mono caprate, 200 mM histidine, 150 mM NaCl, stigmatellin, antimycin

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: MAR CCD 165 mm / Detector: CCD / Date: Aug 21, 2005
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.996→50 Å / Num. obs: 112899 / % possible obs: 92.7 % / Redundancy: 2.5 % / Rsym value: 0.078 / Net I/σ(I): 6.04
Reflection shellResolution: 2.996→3.07 Å / Redundancy: 1.8 % / Rmerge(I) obs: 0.492 / Rpim(I) all: 0.464

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
PHENIX(1.11rc1_2513: ???)refinement
HKL-2000data collection
SCALEPACKdata scaling
MOLREPphasing
PDB_EXTRACT3.2data extraction
DENZOdata reduction
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 2qjy

2qjy


Resolution: 2.996→37.744 Å / SU ML: 0.39 / Cross valid method: FREE R-VALUE / σ(F): 0.94 / Phase error: 28.97 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2434 2030 1.8 %
Rwork0.2113 --
obs0.2119 112735 96.24 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.996→37.744 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms26916 0 1022 0 27938
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00828964
X-RAY DIFFRACTIONf_angle_d1.09339684
X-RAY DIFFRACTIONf_dihedral_angle_d13.96816356
X-RAY DIFFRACTIONf_chiral_restr0.0594180
X-RAY DIFFRACTIONf_plane_restr0.0074984
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.9958-3.07070.37041180.33126573X-RAY DIFFRACTION80
3.0707-3.15370.40351370.32527710X-RAY DIFFRACTION94
3.1537-3.24640.34441500.30847862X-RAY DIFFRACTION95
3.2464-3.35120.30541410.28057928X-RAY DIFFRACTION97
3.3512-3.47090.30421430.25637957X-RAY DIFFRACTION97
3.4709-3.60970.31061590.23888057X-RAY DIFFRACTION98
3.6097-3.77390.21141500.22448029X-RAY DIFFRACTION98
3.7739-3.97260.25691410.20178062X-RAY DIFFRACTION98
3.9726-4.22120.2341580.19378075X-RAY DIFFRACTION98
4.2212-4.54670.18281440.17998065X-RAY DIFFRACTION98
4.5467-5.00330.21681430.17768071X-RAY DIFFRACTION99
5.0033-5.72510.23371480.18278140X-RAY DIFFRACTION99
5.7251-7.20480.22721540.19968132X-RAY DIFFRACTION99
7.2048-37.74710.1911440.17568044X-RAY DIFFRACTION98
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)
11.48971.1035-2.22920.8033-1.61763.3074-0.45520.4613-0.6196-0.66370.44790.30810.5436-1.8868-0.02571.1744-0.4508-0.29241.32490.33211.0825-32.0683-43.618310.9847
20.98750.5847-0.09641.018-0.38930.86590.4892-0.1691-0.2095-0.20120.55360.39990.7648-1.33251.94980.8324-0.6259-0.89341.19630.4090.8876-22.7562-48.084433.1459
30.1768-0.1023-0.32910.844-0.21270.74250.1233-0.0743-0.01940.18490.3160.12530.3948-0.4546-0.39130.9277-0.2659-0.39630.72870.22910.8719-7.672-43.464640.9372
41.14660.46870.15330.59530.43760.50280.1083-0.2586-0.0761-0.28650.13280.10740.9291-0.5548-0.20611.2026-0.3605-0.44590.73050.2440.8783-2.2725-58.518735.5228
50.2937-0.2464-0.53510.65560.1260.83280.1196-0.0763-0.1175-0.24030.11710.24040.527-0.7017-0.04771.152-0.4995-0.56930.89330.33720.943-14.3445-58.854737.2338
60.7011-0.6771-0.56640.66180.5440.4553-0.35450.1524-0.1405-0.17660.52940.40760.3122-0.5744-0.08381.2802-0.5781-0.45441.07180.45330.9123-20.1694-68.203748.241
71.96410.17970.74171.8584-0.06730.777-0.0307-0.43490.04410.19620.04730.38350.6245-0.8901-0.26181.3336-0.6381-0.51070.99460.371.0006-21.998-72.08843.922
82.2273-0.23440.03090.4570.1141.79510.0526-0.0832-0.0408-0.09890.18590.2311-0.2376-0.5513-0.24690.72270.0089-0.24680.70370.10660.7508-2.181-31.630164.0351
91.43961.40350.33591.40920.33390.0810.2865-0.22850.3951-0.8402-0.10280.5711-0.3954-0.4329-0.07590.96240.0962-0.26580.71050.14680.767-1.6012-20.267355.0314
103.08320.3501-0.05313.0446-0.20312.79710.00440.244-0.147-0.28080.217-0.391-0.13890.3571-0.31191.0863-0.0765-0.23960.64370.04240.854713.0882-18.690152.5786
111.77990.49680.14391.16360.01291.2085-0.0772-0.2052-0.01480.22220.16970.058-0.0063-0.3812-0.08010.8006-0.1259-0.26580.81510.15150.6749-3.3201-40.162162.8896
121.34860.1279-0.30721.1251-0.12231.1106-0.1035-0.42850.2044-0.01820.09970.1003-0.1641-0.1836-0.00440.92510.0029-0.25930.74530.08450.79880.0297-10.44330.8142
132.8344-0.59261.50491.8188-0.74782.4470.1694-0.40791.0797-0.15890.0368-0.0303-0.38450.1607-0.32331.4209-0.1451-0.16870.67720.08821.102311.27138.415627.9924
141.6972-0.3705-2.27983.07133.08115.3117-0.1483-0.54820.53920.51110.357-0.8937-0.96440.53570.56520.98-0.0358-0.57510.44980.10991.098614.4213-2.099329.1393
150.9617-0.82260.97931.76460.1471.92890.2824-0.00620.72770.4734-0.5907-0.774-0.35540.75420.30670.6732-0.0983-0.11570.44610.10830.740411.7831-8.674716.6354
162.22480.5027-0.16691.8994-1.11410.6601-0.3036-0.409-0.3863-0.44280.6304-1.3184-0.0533-0.1911-0.14160.9994-0.0485-0.19750.54370.11070.860811.0861-1.422717.3412
170.8344-0.25560.52441.24690.37390.99090.18270.0065-0.1708-0.2999-0.00440.3482-0.0198-0.2141-0.17840.9415-0.0501-0.22880.54980.21490.88445.1997-2.922416.7601
182.4148-0.61472.06391.21880.02675.99810.5351-0.5073-0.33260.44230.4809-0.94870.08530.0269-0.87631.23210.0655-0.25520.9481-0.0471.039514.6395-0.442738.9789
191.65710.59-0.111.3153-0.25922.6231-0.36090.48470.1638-0.319-0.383-0.4190.7195-0.75490.79081.6234-0.4859-0.49461.17710.33561.153-20.2962-63.44647.5595
200.3755-0.18110.10670.831-0.19870.78230.04490.24990.0498-0.7278-0.04690.11070.7681-0.08120.08251.2307-0.2167-0.46050.64570.15750.8799-3.0488-46.37134.3236
210.9050.852-0.3990.847-0.68231.3057-0.10880.03340.1459-0.3208-0.018-0.03660.0819-0.11470.10260.87-0.0644-0.29370.50260.12240.80438.0679-38.562815.473
220.9745-0.61810.20411.5372-0.15340.7036-0.09370.15810.0361-0.2040.32950.18040.1634-0.2434-0.21780.6755-0.1262-0.13050.56920.17070.6577-3.5737-26.507816.4066
230.4013-0.5837-0.10871.5207-0.17270.98510.02870.12730.0825-0.55440.06340.15570.288-0.2367-0.02710.8778-0.1854-0.26050.57280.16930.6769-4.2579-32.21095.5739
243.7625-1.58192.34934.1414-2.16396.98190.49050.3277-0.4816-1.21940.22550.56991.1803-0.8102-0.03450.8076-0.0394-0.0230.32470.00530.161-1.4659-24.0237-7.3977
251.06620.6083-0.02190.84990.33461.46350.13840.2903-0.0126-0.60730.10180.22360.4223-0.3615-0.23311.0853-0.0748-0.35680.59530.19930.7945-7.2932-23.9812-8.7538
261.61971.2147-0.10871.13060.3042.3970.05440.1113-0.0353-0.82770.17250.07560.3272-0.2637-0.24560.85980.16950.02350.56590.09961.077935.3364-36.665711.5535
273.69721.15980.37711.1190.51440.6897-0.7963-0.72240.1883-0.24110.1830.16480.2160.44370.53530.86070.0318-0.09970.50310.13180.817331.7311-31.766926.6735
281.2243-0.40450.342.7828-0.99811.98420.0971-0.1543-0.2318-0.0748-0.2435-0.30170.29030.24840.13580.811-0.1103-0.2170.66110.14371.050331.6064-38.737630.8532
290.6412-0.2928-0.08030.4173-0.03140.30320.14660.34260.15420.31360.10130.24550.7193-0.1055-0.13921.8502-0.053-0.29491.25640.33751.574521.5098-27.85080.9236
302.8741-2.0158-0.21021.7461-0.94863.6926-0.49560.45110.5654-0.7196-0.0621-1.2410.3510.77180.43440.52760.13350.26160.73540.10920.755837.6605-21.578611.0855
311.24560.32260.27462.4204-0.12621.6039-0.04480.13710.34010.3798-0.17050.0207-0.49610.57830.15431.0026-0.03310.08870.74350.21691.470835.4531-10.121814.3969
320.6303-0.11850.51610.47660.26011.49310.30410.0990.107-0.0231-0.3196-0.33770.49420.06790.00550.89110.0863-0.02450.52030.12790.948626.7437-36.75997.6467
330.3923-0.1277-0.020.2881-0.04021.00620.1776-0.0314-0.1266-0.206-0.1688-0.28680.2930.163-0.0091.1323-0.1105-0.26190.70250.19711.107518.9189-62.890138.5543
341.50340.71670.25221.34361.51931.99370.2034-0.1043-0.02750.1880.6962-0.07470.31630.0566-0.58761.2471-0.0654-0.40510.76820.37941.29528.5875-71.914556.41
350.999-0.2114-0.12030.17820.49931.7470.1515-0.3646-0.22320.12120.5089-0.91590.3030.5589-0.58370.9828-0.2477-0.55880.70150.09621.198924.2227-61.938454.3252
361.0881-0.16640.53390.8444-0.11310.71950.5538-0.0892-0.20520.6065-0.2662-0.32340.47220.3347-0.15331.1366-0.2418-0.49160.67680.23510.94749.9198-63.210655.1135
370.824-0.3254-0.95050.75150.85121.5126-0.6394-0.477-0.23040.09150.2893-0.4165-0.2108-0.48890.26760.9446-0.1359-0.26450.690.34690.866714.3222-68.75657.1037
381.6403-0.1416-0.0791.11290.38620.9278-0.03550.03390.5247-0.1846-0.0048-0.32320.34150.26670.09811.1551-0.2164-0.32930.66860.37930.991712.0463-71.095651.9412
391.64111.0216-0.29563.79291.02664.8853-0.2409-0.3260.4351-0.12160.9188-0.42330.27950.204-0.71640.9997-0.073-0.2720.65650.09981.211933.2121-59.244150.9738
400.563-0.15910.05482.2882-2.2632.5114-0.38280.2152-0.60320.41730.96670.21580.1147-1.4309-0.55981.0519-0.3141-0.16141.09340.19640.7977-32.740634.6835-46.2807
410.486-0.74171.20773.2453-1.09533.26150.3068-0.4239-0.1767-0.23220.2550.77150.367-0.69661.19720.3506-0.05520.01950.2861-0.07130.0432-23.748531.5512-23.7176
420.93850.5145-0.10812.9806-1.1451.4947-0.1931-0.18250.24190.36080.0414-0.2564-0.2484-0.0280.12070.44090.0128-0.0670.33550.00690.3642-9.110537.3-15.9584
431.899-0.76321.83260.8498-0.36042.55890.3629-0.2325-0.5516-0.4027-0.0819-0.06390.7086-0.32260.22880.38880.09070.17430.2425-0.08410.2057-2.654722.467-20.4827
441.8094-0.24540.20922.0103-0.28270.99590.1282-0.0364-0.4136-0.24570.12960.18830.4541-0.2757-0.26370.5177-0.0807-0.01720.44030.05170.2992-14.816921.5584-19.0506
452.21870.37530.61144.4048-2.13283.7373-0.2729-0.20380.0247-0.48060.32050.33150.0982-0.4738-0.3040.5076-0.0330.00730.49130.06190.5203-20.305812.0807-7.951
461.47390.02660.14710.422-0.21741.24090.105-0.3139-0.4394-0.21840.02410.35050.5577-0.4982-0.10620.7496-0.1906-0.19060.50670.15020.696-21.94998.0076-12.1332
472.66-0.65460.55342.3215-0.6753.30760.1012-0.2383-1.13120.53910.2709-0.171-0.0083-0.493-0.2540.81490.0853-0.16440.73710.02441.1197-12.834744.63598.3971
481.3573-0.453-0.22671.64520.86433.12490.28150.17420.1031-0.2717-0.1444-0.4429-0.3632-0.1469-0.07660.7002-0.0083-0.20570.45360.02040.73331.200455.27235.3198
493.39111.06040.44221.5021-0.71090.71830.04340.03941.1513-0.6410.12360.81080.1668-0.3621-0.1420.80330.0996-0.25520.58910.11011.007-4.995661.4686-3.0327
501.3776-0.35080.22752.1210.13031.6973-0.03840.11420.1549-0.07290.07740.04-0.1712-0.13180.01480.8928-0.0432-0.3040.66780.04930.82542.758650.3688-0.9709
511.67160.2736-0.42822.51210.44322.9806-0.0805-0.58420.23131.06380.1166-0.1703-0.1780.2705-0.32420.48320.01620.04230.3582-0.37030.2752-0.210641.115517.0142
521.38420.0661-0.61642.2938-0.33431.1538-0.1304-0.4241-0.20370.67250.0345-0.07030.2450.20520.04670.90380.0026-0.2920.6760.04580.69135.434438.261918.4017
534.74461.69873.60651.64461.51212.6897-0.53170.41250.7039-0.12120.11880.0964-0.4620.13910.30710.5580.0435-0.10050.63320.01130.4858-23.135645.1901-6.8107
541.18130.8025-0.23830.8061-0.46131.0452-0.22380.06940.382-0.15090.13090.2848-0.2781-0.01020.06090.9593-0.0627-0.28690.70520.13070.9268-3.176370.1164-27.2226
553.76810.50051.08891.2690.39971.08790.2276-0.4160.6763-0.6220.066-0.08920.1866-0.1071-0.33681.2409-0.2767-0.45610.82760.28141.25017.009389.4129-30.6432
560.40370.1607-0.39560.2742-0.38690.7086-0.3868-0.63190.59650.72550.1938-0.432-0.48380.2572-0.01140.952-0.1567-0.42510.76940.13520.923210.701779.0503-29.0185
570.72410.2660.1070.6022-0.32250.4004-0.01670.34520.55290.4336-0.1473-0.0092-0.46610.47750.17360.9764-0.2076-0.32940.69970.28610.93849.073971.9362-41.3738
583.61271.00410.05732.5907-1.49661.8686-0.5499-0.0066-0.32450.02250.3246-0.5768-0.722-0.26180.18021.0125-0.1626-0.2640.70540.20920.84247.923379.1866-40.995
590.61190.04610.97940.68480.50021.8241-0.07980.13660.33430.12920.30880.12560.23680.1232-0.21841.0164-0.1406-0.17370.65540.27780.78862.195177.3133-41.7451
600.8749-0.4501-1.53353.1061-0.48493.32150.4437-0.5302-0.16110.28580.4906-0.18770.00530.6405-0.92451.2649-0.1466-0.30420.90480.1121.038110.385881.1031-19.1816
611.65531.0958-1.07561.42190.2952.3933-0.13720.8563-0.1559-0.8350.06110.10150.2819-1.21970.10071.1524-0.2925-0.19491.04120.0830.778-19.701515.2106-48.5492
622.14831.53061.96314.806-0.07853.2112-0.40250.77560.1191-1.53130.55730.27150.3590.1992-0.01870.3884-0.16120.00240.50020.00320.2303-3.263832.9106-52.1991
631.5423-1.01531.39492.0795-1.21371.3714-0.37620.46180.5754-0.2047-0.1361-0.85360.13880.24320.48510.5291-0.15410.05150.58870.08760.39927.161341.9124-41.2265
641.19040.13860.00850.97530.06360.8476-0.20310.3310.1106-0.46590.2580.1634-0.1967-0.0649-0.00890.7644-0.1514-0.19450.64620.17460.6786-5.28653.2605-41.2023
650.4865-0.70730.05441.6278-0.45390.7798-0.29160.29490.2959-0.3650.1380.193-0.0744-0.06820.12090.7671-0.2725-0.13070.71140.19070.576-5.253946.9829-51.7827
661.84940.5880.12142.10390.13731.04250.2492-0.0081-0.1502-0.6560.02010.19590.7377-1.141-0.24170.9734-0.3081-0.00320.82520.19960.5012-2.39454.6357-65.0563
671.03150.72780.12480.63430.51151.1504-0.1160.71630.1934-0.57010.34160.30560.1-0.0305-0.21191.074-0.2075-0.22490.84690.30780.7106-8.173354.3248-66.5445
681.84830.75350.07232.92020.37442.66710.20420.0493-0.1062-1.2947-0.47640.2095-0.00230.6180.28640.7926-0.03970.22540.74960.01471.074230.363446.2101-50.7736
690.9107-0.6101-0.2260.5058-0.06320.5278-0.38230.47180.38920.09110.0006-0.46940.27760.07340.12760.45720.06740.16270.76270.03321.049639.47943.7966-36.4784
701.83660.54420.35410.2120.03141.0492-0.1497-0.1776-0.1177-0.31080.09260.2524-0.15660.55050.02410.794-0.1235-0.02310.69420.18580.999131.262242.7695-31.1175
711.1340.2360.09761.5941-0.83722.2342-0.1307-0.2132-0.25060.3917-0.27410.0386-0.25730.12740.32690.738-0.212-0.23330.77430.21771.090731.130744.9432-20.2124
721.49430.27420.40371.0653-0.34630.6978-0.23840.69130.4093-1.1407-0.03130.41970.4596-0.00750.25871.0709-0.2406-0.08970.94510.18180.979124.423452.8646-48.4476
730.61640.7051-0.38392.515-1.55790.9671-0.07110.12430.5272-0.352-0.17450.2888-0.86440.55960.16551.1149-0.3166-0.06030.96920.32661.683536.844472.9167-44.4916
742.13540.92820.66261.5862-0.03592.720.70340.0957-0.1730.1482-0.40470.0694-0.16980.3938-0.29381.0839-0.02530.05050.72440.21691.276630.026967.6598-44.7691
751.2528-0.40110.75430.64770.71832.0235-0.18360.33040.3943-0.18470.0953-0.4686-0.02780.15350.11250.6956-0.15520.15660.74980.18860.807825.668144.409-48.9255
760.8907-0.56140.00680.8948-0.26421.1319-0.052-0.1524-0.20.02480.0169-0.57840.12030.0884-0.02030.6807-0.1112-0.04160.64550.15540.972818.580219.506-16.4775
772.56311.58071.67321.6951.65283.2387-0.0114-0.23260.04570.39060.1333-0.81280.52320.7123-0.16950.70380.1301-0.08890.85260.27611.113428.257512.0081.9848
784.9637-1.5671-1.22490.85821.2622.45430.1814-0.883-0.3606-0.16710.118-0.8612-0.0110.4843-0.3510.7353-0.2002-0.42650.52770.18281.376123.441121.6102-0.5954
794.39061.6126-0.36645.1074-0.83041.08910.1552-0.69160.11881.1013-0.5679-0.6963-0.29980.72570.30270.47350.0067-0.13030.44410.10910.50119.291919.3194-0.4087
802.5169-1.48780.28241.5658-0.29120.4834-0.6421-1.03670.028-0.19770.3834-0.2287-0.2034-0.7810.25190.50040.092-0.02890.6070.03980.630614.00714.1971.8836
811.1573-0.11640.51691.0010.09480.27560.14110.23140.03810.08350.1028-0.0180.63630.0115-0.1881.01050.0041-0.23360.59830.27620.933312.057111.5104-3.204
821.3418-0.3009-0.89891.6174-1.14011.8091-0.323-0.730.84850.03840.2491-0.8253-0.22380.31240.00920.6930.04070.03670.7840.08851.512932.368724.7663-3.6622
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 3 through 33 )
2X-RAY DIFFRACTION2chain 'A' and (resid 34 through 67 )
3X-RAY DIFFRACTION3chain 'A' and (resid 68 through 117 or resid 1001)
4X-RAY DIFFRACTION4chain 'A' and (resid 118 through 187 )
5X-RAY DIFFRACTION5chain 'A' and (resid 188 through 360 or resid 1002)
6X-RAY DIFFRACTION6chain 'A' and (resid 361 through 382 )
7X-RAY DIFFRACTION7chain 'A' and (resid 383 through 430 )
8X-RAY DIFFRACTION8chain 'B' and (resid 1 through 46 )
9X-RAY DIFFRACTION9chain 'B' and (resid 47 through 59 )
10X-RAY DIFFRACTION10chain 'B' and (resid 60 through 79 )
11X-RAY DIFFRACTION11chain 'B' and (resid 80 through 256 )
12X-RAY DIFFRACTION12chain 'C' and (resid 9 through 107 )
13X-RAY DIFFRACTION13chain 'C' and (resid 108 through 120 )
14X-RAY DIFFRACTION14chain 'C' and (resid 121 through 128 )
15X-RAY DIFFRACTION15chain 'C' and (resid 129 through 152 or resid 1001)
16X-RAY DIFFRACTION16chain 'C' and (resid 153 through 161 )
17X-RAY DIFFRACTION17chain 'C' and (resid 162 through 171 )
18X-RAY DIFFRACTION18chain 'C' and (resid 172 through 187 )
19X-RAY DIFFRACTION19chain 'E' and (resid 3 through 33 )
20X-RAY DIFFRACTION20chain 'E' and (resid 34 through 67 )
21X-RAY DIFFRACTION21chain 'E' and (resid 68 through 117 or resid 1001)
22X-RAY DIFFRACTION22chain 'E' and (resid 118 through 187 )
23X-RAY DIFFRACTION23chain 'E' and (resid 188 through 360 or resid 1002)
24X-RAY DIFFRACTION24chain 'E' and (resid 361 through 382 )
25X-RAY DIFFRACTION25chain 'E' and (resid 383 through 430 )
26X-RAY DIFFRACTION26chain 'F' and (resid 1 through 34 )
27X-RAY DIFFRACTION27chain 'F' and (resid 35 through 46 )
28X-RAY DIFFRACTION28chain 'F' and (resid 47 through 107 )
29X-RAY DIFFRACTION29chain 'F' and (resid 108 through 126 )
30X-RAY DIFFRACTION30chain 'F' and (resid 127 through 143 )
31X-RAY DIFFRACTION31chain 'F' and (resid 144 through 166 )
32X-RAY DIFFRACTION32chain 'F' and (resid 167 through 256 )
33X-RAY DIFFRACTION33chain 'G' and (resid 9 through 107 )
34X-RAY DIFFRACTION34chain 'G' and (resid 108 through 120 )
35X-RAY DIFFRACTION35chain 'G' and (resid 121 through 128 )
36X-RAY DIFFRACTION36chain 'G' and (resid 129 through 152 or resid 1001)
37X-RAY DIFFRACTION37chain 'G' and (resid 153 through 161 )
38X-RAY DIFFRACTION38chain 'G' and (resid 162 through 171 )
39X-RAY DIFFRACTION39chain 'G' and (resid 172 through 187 )
40X-RAY DIFFRACTION40chain 'K' and (resid 3 through 33 )
41X-RAY DIFFRACTION41chain 'K' and (resid 34 through 67 )
42X-RAY DIFFRACTION42chain 'K' and (resid 68 through 117 or resid 1001)
43X-RAY DIFFRACTION43chain 'K' and (resid 118 through 187 )
44X-RAY DIFFRACTION44chain 'K' and (resid 188 through 360 or resid 1002)
45X-RAY DIFFRACTION45chain 'K' and (resid 361 through 382 )
46X-RAY DIFFRACTION46chain 'K' and (resid 383 through 430 )
47X-RAY DIFFRACTION47chain 'L' and (resid 1 through 21 )
48X-RAY DIFFRACTION48chain 'L' and (resid 22 through 46 )
49X-RAY DIFFRACTION49chain 'L' and (resid 47 through 59 )
50X-RAY DIFFRACTION50chain 'L' and (resid 60 through 126 )
51X-RAY DIFFRACTION51chain 'L' and (resid 127 through 143 )
52X-RAY DIFFRACTION52chain 'L' and (resid 144 through 203 )
53X-RAY DIFFRACTION53chain 'L' and (resid 204 through 256 )
54X-RAY DIFFRACTION54chain 'M' and (resid 9 through 107 )
55X-RAY DIFFRACTION55chain 'M' and (resid 108 through 120 )
56X-RAY DIFFRACTION56chain 'M' and (resid 121 through 128 )
57X-RAY DIFFRACTION57chain 'M' and (resid 129 through 152 or resid 1001)
58X-RAY DIFFRACTION58chain 'M' and (resid 153 through 161 )
59X-RAY DIFFRACTION59chain 'M' and (resid 162 through 171 )
60X-RAY DIFFRACTION60chain 'M' and (resid 172 through 187 )
61X-RAY DIFFRACTION61chain 'O' and (resid 3 through 33 )
62X-RAY DIFFRACTION62chain 'O' and (resid 34 through 67 )
63X-RAY DIFFRACTION63chain 'O' and (resid 68 through 117 or resid 1001)
64X-RAY DIFFRACTION64chain 'O' and (resid 118 through 187 )
65X-RAY DIFFRACTION65chain 'O' and (resid 188 through 360 or resid 1002)
66X-RAY DIFFRACTION66chain 'O' and (resid 361 through 382 )
67X-RAY DIFFRACTION67chain 'O' and (resid 383 through 430 )
68X-RAY DIFFRACTION68chain 'P' and (resid 1 through 21 )
69X-RAY DIFFRACTION69chain 'P' and (resid 22 through 34 )
70X-RAY DIFFRACTION70chain 'P' and (resid 35 through 59 )
71X-RAY DIFFRACTION71chain 'P' and (resid 60 through 97 )
72X-RAY DIFFRACTION72chain 'P' and (resid 98 through 135 )
73X-RAY DIFFRACTION73chain 'P' and (resid 136 through 154 )
74X-RAY DIFFRACTION74chain 'P' and (resid 155 through 166 )
75X-RAY DIFFRACTION75chain 'P' and (resid 167 through 256 )
76X-RAY DIFFRACTION76chain 'Q' and (resid 9 through 107 )
77X-RAY DIFFRACTION77chain 'Q' and (resid 108 through 120 )
78X-RAY DIFFRACTION78chain 'Q' and (resid 121 through 128 )
79X-RAY DIFFRACTION79chain 'Q' and (resid 129 through 152 or resid 1001)
80X-RAY DIFFRACTION80chain 'Q' and (resid 153 through 161 )
81X-RAY DIFFRACTION81chain 'Q' and (resid 162 through 171 )
82X-RAY DIFFRACTION82chain 'Q' and (resid 172 through 187 )

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