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- PDB-4z3x: Active site complex BamBC of Benzoyl Coenzyme A reductase in comp... -

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Basic information

Entry
Database: PDB / ID: 4z3x
TitleActive site complex BamBC of Benzoyl Coenzyme A reductase in complex with 1-Monoenoyl-CoA
Components
  • Benzoyl-CoA reductase, putative
  • Iron-sulfur cluster-binding oxidoreductase, putative benzoyl-CoA reductase electron transfer protein
KeywordsOXIDOREDUCTASE / aromatics / reductase / Benzoyl-CoA / anaerobic
Function / homology
Function and homology information


oxidoreductase activity, acting on the aldehyde or oxo group of donors, iron-sulfur protein as acceptor / 4 iron, 4 sulfur cluster binding / electron transfer activity / metal ion binding
Similarity search - Function
4Fe-4S binding domain / Aldehyde Ferredoxin Oxidoreductase Protein, subunit A; domain 2 / Aldehyde Ferredoxin Oxidoreductase Protein, subunit A, domain 2 / Aldehyde Ferredoxin Oxidoreductase; A, domain 1 / Aldehyde ferredoxin oxidoreductase, N-terminal domain / Aldehyde ferredoxin oxidoreductase, C-terminal / Aldehyde ferredoxin oxidoreductase, N-terminal / Aldehyde ferredoxin oxidoreductase, domain 2 / Aldehyde ferredoxin oxidoreductase, domain 3 / Aldehyde ferredoxin oxidoreductase-like, C-terminal ...4Fe-4S binding domain / Aldehyde Ferredoxin Oxidoreductase Protein, subunit A; domain 2 / Aldehyde Ferredoxin Oxidoreductase Protein, subunit A, domain 2 / Aldehyde Ferredoxin Oxidoreductase; A, domain 1 / Aldehyde ferredoxin oxidoreductase, N-terminal domain / Aldehyde ferredoxin oxidoreductase, C-terminal / Aldehyde ferredoxin oxidoreductase, N-terminal / Aldehyde ferredoxin oxidoreductase, domain 2 / Aldehyde ferredoxin oxidoreductase, domain 3 / Aldehyde ferredoxin oxidoreductase-like, C-terminal / Aldehyde ferredoxin oxidoreductase, N-terminal domain superfamily / : / Aldehyde ferredoxin oxidoreductase, domains 2 & 3 / Aldehyde ferredoxin oxidoreductase, N-terminal domain / Aldehyde ferredoxin oxidoreductase, N-terminal domain / 4Fe-4S ferredoxin-type iron-sulfur binding domain profile. / 4Fe-4S ferredoxin-type, iron-sulphur binding domain / 4-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
1,5 Dienoyl-CoA / Chem-MTE / TRIETHYLENE GLYCOL / IRON/SULFUR CLUSTER / Unknown ligand / : / Benzoyl-CoA reductase, putative / Iron-sulfur cluster-binding oxidoreductase, putative benzoyl-CoA reductase electron transfer protein
Similarity search - Component
Biological speciesGeobacter metallireducens GS-15 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.85 Å
AuthorsWeinert, T. / Kung, J.W. / Weidenweber, S. / Huwiler, S.G. / Boll, M. / Ermler, U.
CitationJournal: Nat.Chem.Biol. / Year: 2015
Title: Structural basis of enzymatic benzene ring reduction.
Authors: Weinert, T. / Huwiler, S.G. / Kung, J.W. / Weidenweber, S. / Hellwig, P. / Stark, H.J. / Biskup, T. / Weber, S. / Cotelesage, J.J. / George, G.N. / Ermler, U. / Boll, M.
History
DepositionApr 1, 2015Deposition site: RCSB / Processing site: PDBE
Revision 1.0Jun 24, 2015Provider: repository / Type: Initial release
Revision 1.1Jul 1, 2015Group: Database references
Revision 1.2Jul 8, 2015Group: Database references
Revision 1.3Jul 29, 2015Group: Database references
Revision 1.4Jan 10, 2024Group: 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 / pdbx_struct_conn_angle / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Benzoyl-CoA reductase, putative
B: Benzoyl-CoA reductase, putative
C: Benzoyl-CoA reductase, putative
D: Benzoyl-CoA reductase, putative
E: Iron-sulfur cluster-binding oxidoreductase, putative benzoyl-CoA reductase electron transfer protein
F: Iron-sulfur cluster-binding oxidoreductase, putative benzoyl-CoA reductase electron transfer protein
G: Iron-sulfur cluster-binding oxidoreductase, putative benzoyl-CoA reductase electron transfer protein
H: Iron-sulfur cluster-binding oxidoreductase, putative benzoyl-CoA reductase electron transfer protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)389,87952
Polymers376,1188
Non-polymers13,76144
Water20,7351151
1
A: Benzoyl-CoA reductase, putative
B: Benzoyl-CoA reductase, putative
E: Iron-sulfur cluster-binding oxidoreductase, putative benzoyl-CoA reductase electron transfer protein
F: Iron-sulfur cluster-binding oxidoreductase, putative benzoyl-CoA reductase electron transfer protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)194,91726
Polymers188,0594
Non-polymers6,85822
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area19580 Å2
ΔGint-302 kcal/mol
Surface area56950 Å2
MethodPISA
2
C: Benzoyl-CoA reductase, putative
D: Benzoyl-CoA reductase, putative
G: Iron-sulfur cluster-binding oxidoreductase, putative benzoyl-CoA reductase electron transfer protein
H: Iron-sulfur cluster-binding oxidoreductase, putative benzoyl-CoA reductase electron transfer protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)194,96126
Polymers188,0594
Non-polymers6,90322
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area19260 Å2
ΔGint-297 kcal/mol
Surface area55990 Å2
MethodPISA
Unit cell
Length a, b, c (Å)125.767, 116.256, 143.973
Angle α, β, γ (deg.)90.00, 110.43, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111chain 'A' and (resseq 1:653 )
211chain 'B' and (resseq 1:653 )

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Components

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Protein , 2 types, 8 molecules ABCDEFGH

#1: Protein
Benzoyl-CoA reductase, putative


Mass: 73895.477 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Geobacter metallireducens GS-15 (bacteria)
Gene: bamB-1, Gmet_2087 / Production host: Geobacter metallireducens GS-15 (bacteria) / References: UniProt: Q39TV8
#2: Protein
Iron-sulfur cluster-binding oxidoreductase, putative benzoyl-CoA reductase electron transfer protein


Mass: 20133.945 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Geobacter metallireducens GS-15 (bacteria)
Gene: bamC-1, Gmet_2086 / Production host: Geobacter metallireducens GS-15 (bacteria) / References: UniProt: Q39TV9

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Non-polymers , 9 types, 1195 molecules

#3: Chemical
ChemComp-SF4 / IRON/SULFUR CLUSTER


Mass: 351.640 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Fe4S4
#4: Chemical
ChemComp-MTE / PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL)ESTER


Mass: 395.352 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C10H14N5O6PS2
#5: Chemical
ChemComp-W / TUNGSTEN ION


Mass: 183.840 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: W
#6: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#7: Chemical
ChemComp-UNL / UNKNOWN LIGAND


Num. of mol.: 4 / Source method: obtained synthetically
#8: Chemical ChemComp-PGE / TRIETHYLENE GLYCOL


Mass: 150.173 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C6H14O4
#9: Chemical
ChemComp-4KX / 1,5 Dienoyl-CoA / Cyclohex-1,5-diene-1-carbonyl-CoA


Mass: 873.656 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C28H42N7O17P3S
#10: Chemical ChemComp-PG4 / TETRAETHYLENE GLYCOL


Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#11: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1151 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.62 Å3/Da / Density % sol: 53.1 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8.5
Details: 8% PEG 4000, 0.2 M LiCl, 2 mM DTT, 0.2 M Tris pH 8.5

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1.25 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Nov 28, 2010
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.25 Å / Relative weight: 1
ReflectionResolution: 1.85→88.071 Å / Num. all: 330481 / Num. obs: 306743 / % possible obs: 92.8 % / Redundancy: 2.6 % / Rsym value: 0.094 / Net I/σ(I): 5.46
Reflection shellResolution: 1.85→1.96 Å / Redundancy: 1.7 % / Rmerge(I) obs: 1.384 / Mean I/σ(I) obs: 0.47 / % possible all: 66.2

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Processing

Software
NameVersionClassification
PHENIX1.9_1692refinement
Cootmodel building
PHASERphasing
XSCALEdata scaling
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1AOR

1aor


Resolution: 1.85→88.071 Å / SU ML: 0.3 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 30.26 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2327 4087 1.33 %
Rwork0.1856 --
obs0.1862 306311 92.76 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.85→88.071 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms25821 0 599 1151 27571
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0227288
X-RAY DIFFRACTIONf_angle_d1.67636937
X-RAY DIFFRACTIONf_dihedral_angle_d15.9910422
X-RAY DIFFRACTIONf_chiral_restr0.0833925
X-RAY DIFFRACTIONf_plane_restr0.0094791
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A5171X-RAY DIFFRACTIONPOSITIONAL
12B5171X-RAY DIFFRACTIONPOSITIONAL0.007
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.8498-1.87160.5308590.52734050X-RAY DIFFRACTION36
1.8716-1.89440.44151220.46857060X-RAY DIFFRACTION63
1.8944-1.91840.46211010.44068136X-RAY DIFFRACTION73
1.9184-1.94360.47431210.39378769X-RAY DIFFRACTION78
1.9436-1.97020.36061230.3679516X-RAY DIFFRACTION85
1.9702-1.99840.35911350.34949981X-RAY DIFFRACTION89
1.9984-2.02820.34311460.339510643X-RAY DIFFRACTION95
2.0282-2.05990.32331370.31711051X-RAY DIFFRACTION98
2.0599-2.09370.33351400.296211073X-RAY DIFFRACTION99
2.0937-2.12980.34481540.280411166X-RAY DIFFRACTION99
2.1298-2.16850.30961590.264211139X-RAY DIFFRACTION99
2.1685-2.21020.31421900.250511035X-RAY DIFFRACTION99
2.2102-2.25530.32661310.23611207X-RAY DIFFRACTION99
2.2553-2.30440.261550.226811093X-RAY DIFFRACTION99
2.3044-2.3580.25871610.216111127X-RAY DIFFRACTION99
2.358-2.4170.29731420.208711187X-RAY DIFFRACTION99
2.417-2.48230.27981560.207811132X-RAY DIFFRACTION99
2.4823-2.55540.2471410.195711143X-RAY DIFFRACTION99
2.5554-2.63790.28171460.191911170X-RAY DIFFRACTION99
2.6379-2.73210.23221470.19311115X-RAY DIFFRACTION99
2.7321-2.84150.23961440.195211093X-RAY DIFFRACTION99
2.8415-2.97090.26571450.199911169X-RAY DIFFRACTION99
2.9709-3.12750.23391430.194111110X-RAY DIFFRACTION99
3.1275-3.32350.23141580.186411031X-RAY DIFFRACTION98
3.3235-3.58010.22831400.172210946X-RAY DIFFRACTION97
3.5801-3.94040.19561450.147810979X-RAY DIFFRACTION97
3.9404-4.51050.15771490.12611061X-RAY DIFFRACTION98
4.5105-5.68260.17421430.120310927X-RAY DIFFRACTION96
5.6826-88.17060.16651540.131211115X-RAY DIFFRACTION96
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)
11.33-0.2003-0.73890.96580.18730.8831-0.0735-0.2473-0.3394-0.1119-0.1399-0.21330.2080.1975-0.06670.41850.03890.09850.28540.11460.406155.777616.689317.5325
21.39980.0917-0.80150.91870.00851.19090.12660.04180.0993-0.2724-0.0463-0.0339-0.1991-0.0628-0.11780.41330.01960.0620.16910.02790.230841.56431.18739.2426
30.67920.1976-0.53810.66230.06040.47830.03070.50390.1696-1.11970.0869-0.5117-0.1085-0.2663-0.02570.99180.0330.07370.34170.02050.039742.972625.8204-13.9364
41.05010.0585-0.66860.6705-0.49250.76190.1802-0.21120.1313-0.2347-0.1332-0.3587-0.25590.2543-0.26490.5358-0.04870.18010.3062-0.00790.458463.837340.09947.1997
51.111-0.1423-0.49251.1575-0.65411.5447-0.0284-0.1656-0.175-0.3576-0.2012-0.51030.03540.4109-0.13590.49730.03820.24350.36130.08650.657875.549525.09222.7385
60.8681-0.00320.02550.2633-0.08420.60830.7302-0.10021.079-0.3936-0.2238-0.2347-0.7394-0.38560.10350.78990.18410.46760.26160.03010.9565-8.576156.809637.6276
70.3621-0.10620.30860.0302-0.12020.25130.45970.81570.4962-0.7026-0.13420.0288-0.2217-0.19590.04171.230.40550.25811.09190.42480.8132-6.704951.35925.8674
80.0020.04640.08690.0273-0.01270.01150.61350.65791.0089-0.4552-0.1174-0.0346-0.6783-0.21390.38511.57080.5970.78440.60120.84281.5221-5.2869.006814.6348
90.6810.0440.0610.3454-0.19650.21820.390.57360.6304-0.43540.04740.3795-0.4117-0.71950.20070.8030.40770.09120.94410.35160.863-29.531952.246921.2801
101.4407-0.0546-0.48180.92960.46571.11290.05650.1419-0.0347-0.2335-0.0376-0.3131-0.1357-0.0343-0.1520.22450.06780.01850.26090.05540.4223-29.456355.599769.5018
110.5095-0.1732-0.39530.10810.22050.4189-0.0673-0.3753-0.17660.4346-0.1321-0.20450.32430.0649-0.050.50670.0273-0.16880.58210.11710.5171-33.687445.8917100.0399
120.8943-0.4184-0.62030.75650.17170.67160.0452-0.32250.08190.16850.0363-0.4014-0.05210.1855-0.1720.25330.0224-0.18240.40060.00920.3907-31.773863.820994.413
130.567-0.4356-0.40920.4531-0.02861.2907-0.211-0.5317-0.28190.2860.153-0.23430.36990.3259-0.08540.32680.1153-0.20110.61670.10940.8678-15.127641.770393.6171
140.8089-0.2627-0.36720.68110.0960.529-0.0752-0.4037-0.32310.19860.1283-0.6020.07790.4623-0.02250.19160.1575-0.11690.50170.14330.9359-11.850744.072484.9253
150.5755-0.2876-0.31560.50310.34051.96850.2008-0.39070.1836-0.0430.3156-0.6881-0.29040.7088-0.07110.2003-0.0448-0.01430.72790.01791.14230.193756.183879.3677
160.51070.29730.12650.52270.26560.1743-0.3680.5162-0.6733-0.0623-0.08720.50280.5287-0.2792-0.32490.2946-0.3624-0.05940.4721-0.63890.7683-98.479820.318681.919
171.2773-0.0169-0.35560.51650.51990.9283-0.30720.4164-0.78030.058-0.05560.28140.3911-0.21630.05140.3309-0.03780.02510.3905-0.20310.5278-85.81423.72885.1823
181.0163-0.1693-0.71840.80070.00850.54030.145-0.17650.15430.447-0.03960.227-0.42260.2550.13330.4518-0.0937-0.01820.3893-0.08840.2363-81.602547.0428103.4741
191.4606-0.1623-0.55551.02840.06821.1296-0.3025-0.2651-0.65220.46930.00770.20450.30480.25860.28880.45220.0470.05550.35870.05940.3685-83.477128.9315108.9157
200.7293-0.1099-0.39371.3684-0.161.13-0.04510.386-0.25930.3017-0.07530.82610.0052-0.43450.3250.2725-0.0390.01380.5173-0.15010.5664-107.370239.692595.0586
211.6012-0.458-0.69241.05180.24681.14960.1713-0.36490.34860.103-0.09360.09-0.18230.0831-0.17790.3915-0.06840.09450.3162-0.04050.254735.971736.52333.2752
221.5206-0.0048-0.57480.75680.09090.97520.1595-0.1620.05110.0308-0.05540.1294-0.13290.0366-0.0820.4085-0.01950.06620.2873-0.00870.279824.91729.332933.7928
232.4285-0.87-1.22290.86160.62720.68560.2587-0.6810.4110.18290.0676-0.2-0.26340.6219-0.27940.6281-0.13120.09840.5008-0.13730.353741.175543.126138.6422
240.90610.23360.39320.97520.03950.25050.1386-0.59370.44790.14230.02850.1325-0.15580.199-0.23240.5526-0.12290.18880.4256-0.14730.521527.835748.221940.7066
252.6814-0.4248-1.47384.59070.39782.4090.0717-0.39820.0620.04670.11530.2279-0.02620.03230.00580.4786-0.02750.04410.7084-0.05280.55393.498232.890857.5292
261.221-0.6994-1.31641.95630.06881.7187-0.0731-0.3649-0.44540.08490.083-0.05360.38690.33820.01660.56420.0885-0.03240.81730.12930.53526.078221.388161.3182
271.5179-0.2459-0.96710.52470.28951.14270.25360.03160.1772-0.1567-0.10810.0746-0.169-0.098-0.05440.33990.02650.02010.29520.0390.27323.406433.371634.82
281.18940.0866-0.75660.3990.16330.83210.4271-0.12080.4946-0.157-0.0792-0.0051-0.43480.0586-0.15270.4241-0.04580.09720.2726-0.0690.347817.844940.195134.7571
291.5961-0.3485-0.76280.29380.4541.56880.326-0.35760.3384-0.2595-0.0878-0.0192-0.29210.1534-0.14560.3966-0.04310.04510.3564-0.05960.287313.129237.6241.8843
301.7919-0.0854-1.01290.21410.43021.2650.08320.0579-0.1514-0.2205-0.09420.08370.1608-0.19150.05730.41540.0154-0.0510.31440.03360.26763.418524.594129.6259
313.2543-2.527-3.42983.6374.39616.1088-0.08150.1187-0.2094-0.1494-0.2233-0.19760.16020.25740.04980.62090.07380.01460.67380.07560.517819.319615.990741.3273
322.8110.30950.23813.97881.66593.7641-0.0801-0.1065-0.1295-0.0134-0.0532-0.18190.30680.1717-0.07270.3828-0.0513-0.02690.7664-0.03790.393912.484129.060455.6273
332.2901-1.181-2.54042.84-0.21564.06960.0442-0.7043-0.14190.26440.26520.21590.17170.0905-0.02610.5001-0.0526-0.05071.0253-0.10630.41667.755129.940966.7492
341.3913-0.2822-0.61580.81870.1020.8455-0.03050.2764-0.3482-0.224-0.087-0.3260.0822-0.20310.10890.27640.01250.02530.3543-0.07710.4212-47.43235.475867.9517
351.2352-0.2816-0.67890.4450.18611.1890.11380.3697-0.0559-0.2952-0.1213-0.213-0.198-0.17080.05220.34550.0218-0.02660.5054-0.03660.3474-55.139441.163464.7236
362.9788-0.5507-1.37161.7434-0.13021.2289-0.00820.2662-0.3829-0.1268-0.117-0.0420.33280.07240.16660.39780.01070.08150.4067-0.07460.7348-40.774224.691368.8414
374.24730.9354-0.36581.4143-0.01531.3779-0.24160.1514-0.50970.0639-0.0216-0.04440.2985-0.04140.19660.35780.01310.02540.31860.0040.5679-49.781123.326775.7718
383.11810.1744-1.41171.5722-0.34992.6968-0.02190.3785-0.4215-0.11020.01540.24010.1365-0.64740.2520.8251-0.1527-0.00421.2305-0.18380.7969-61.303919.509558.9394
393.99150.1064-0.34595.5892-0.35154.6443-0.06740.7009-0.1774-0.3356-0.24880.1374-0.0465-0.37060.16050.5137-0.0504-0.01140.985-0.17090.5723-52.554333.807947.061
400.28140.4099-0.31540.7859-0.00391.43230.19780.99670.1001-0.3197-0.29340.2065-0.3212-0.68010.08641.1807-0.2873-0.04691.65650.05560.5552-48.059136.210436.3013
411.1153-0.23430.31081.2131-0.15350.18140.0440.53460.1327-0.3147-0.16540.08740.0144-0.1360.0090.2743-0.0122-0.10580.6577-0.12890.1799-73.272644.54869.8593
420.1289-0.14830.23390.2058-0.29880.448-0.0360.3368-0.1127-0.2480.00320.12090.0437-0.11140.02460.3102-0.031-0.28120.9872-0.44420.362-87.461436.170862.7517
430.6873-0.3081-0.32780.5508-0.30910.7067-0.10110.3459-0.2628-0.0132-0.1380.148-0.0051-0.342-0.20490.0846-0.0454-0.23720.5509-0.24430.1152-72.221234.949175.5256
441.7461-0.2546-0.49311.0029-0.00380.3205-0.02320.5591-0.5157-0.2201-0.20850.01420.2107-0.29610.19010.2943-0.03310.0040.478-0.15790.4177-63.006430.389468.6423
451.40340.1695-0.09582.76061.60761.6083-0.05120.6859-0.247-0.2383-0.10650.10240.1309-0.21790.20270.4552-0.0818-0.08420.8361-0.23250.3682-75.308732.022859.4956
460.95540.1143-0.76340.3831-0.2270.89030.22170.75570.1804-0.2866-0.18310.0911-0.2853-0.42740.02950.41080.1054-0.07380.6927-0.03060.3144-80.293847.717365.2059
472.5993-1.061-1.77630.80650.81981.21220.17230.7360.2962-0.1913-0.0939-0.3016-0.3018-0.2337-0.04540.25090.0447-0.12340.73650.03190.3533-66.49951.283464.9016
484.8666-0.4698-0.37241.68842.35693.430.12990.5629-0.2341-0.3075-0.0482-0.1380.0009-0.20970.12180.7483-0.01050.17080.9237-0.23770.7245-42.122834.339946.5872
490.9427-0.4028-1.06590.37890.42041.2252-0.0050.8236-0.1846-0.2604-0.09690.2243-0.0008-0.55550.22121.0048-0.28350.2611.4061-0.44410.9207-47.305426.306440.4059
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 77 )
2X-RAY DIFFRACTION2chain 'A' and (resid 78 through 349 )
3X-RAY DIFFRACTION3chain 'A' and (resid 350 through 433 )
4X-RAY DIFFRACTION4chain 'A' and (resid 434 through 604 )
5X-RAY DIFFRACTION5chain 'A' and (resid 605 through 653 )
6X-RAY DIFFRACTION6chain 'B' and (resid 1 through 232 )
7X-RAY DIFFRACTION7chain 'B' and (resid 233 through 297 )
8X-RAY DIFFRACTION8chain 'B' and (resid 298 through 433 )
9X-RAY DIFFRACTION9chain 'B' and (resid 434 through 653 )
10X-RAY DIFFRACTION10chain 'C' and (resid 1 through 232 )
11X-RAY DIFFRACTION11chain 'C' and (resid 233 through 297 )
12X-RAY DIFFRACTION12chain 'C' and (resid 298 through 442 )
13X-RAY DIFFRACTION13chain 'C' and (resid 443 through 481 )
14X-RAY DIFFRACTION14chain 'C' and (resid 482 through 604 )
15X-RAY DIFFRACTION15chain 'C' and (resid 605 through 653 )
16X-RAY DIFFRACTION16chain 'D' and (resid 1 through 77 )
17X-RAY DIFFRACTION17chain 'D' and (resid 78 through 232 )
18X-RAY DIFFRACTION18chain 'D' and (resid 233 through 297 )
19X-RAY DIFFRACTION19chain 'D' and (resid 298 through 442 )
20X-RAY DIFFRACTION20chain 'D' and (resid 443 through 652 )
21X-RAY DIFFRACTION21chain 'E' and (resid 6 through 57 )
22X-RAY DIFFRACTION22chain 'E' and (resid 58 through 114 )
23X-RAY DIFFRACTION23chain 'E' and (resid 115 through 127 )
24X-RAY DIFFRACTION24chain 'E' and (resid 128 through 148 )
25X-RAY DIFFRACTION25chain 'E' and (resid 149 through 163 )
26X-RAY DIFFRACTION26chain 'E' and (resid 164 through 174 )
27X-RAY DIFFRACTION27chain 'F' and (resid 7 through 54 )
28X-RAY DIFFRACTION28chain 'F' and (resid 55 through 84 )
29X-RAY DIFFRACTION29chain 'F' and (resid 85 through 114 )
30X-RAY DIFFRACTION30chain 'F' and (resid 115 through 140 )
31X-RAY DIFFRACTION31chain 'F' and (resid 141 through 150 )
32X-RAY DIFFRACTION32chain 'F' and (resid 151 through 163 )
33X-RAY DIFFRACTION33chain 'F' and (resid 164 through 176 )
34X-RAY DIFFRACTION34chain 'G' and (resid 7 through 74 )
35X-RAY DIFFRACTION35chain 'G' and (resid 75 through 114 )
36X-RAY DIFFRACTION36chain 'G' and (resid 115 through 127 )
37X-RAY DIFFRACTION37chain 'G' and (resid 128 through 140 )
38X-RAY DIFFRACTION38chain 'G' and (resid 141 through 150 )
39X-RAY DIFFRACTION39chain 'G' and (resid 151 through 163 )
40X-RAY DIFFRACTION40chain 'G' and (resid 164 through 175 )
41X-RAY DIFFRACTION41chain 'H' and (resid 6 through 33 )
42X-RAY DIFFRACTION42chain 'H' and (resid 34 through 43 )
43X-RAY DIFFRACTION43chain 'H' and (resid 44 through 64 )
44X-RAY DIFFRACTION44chain 'H' and (resid 65 through 104 )
45X-RAY DIFFRACTION45chain 'H' and (resid 105 through 114 )
46X-RAY DIFFRACTION46chain 'H' and (resid 115 through 127 )
47X-RAY DIFFRACTION47chain 'H' and (resid 128 through 151 )
48X-RAY DIFFRACTION48chain 'H' and (resid 152 through 163 )
49X-RAY DIFFRACTION49chain 'H' and (resid 164 through 174 )

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