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

ID or keywords:

Entry

Database: PDB / ID: 4z3x

Title

Active 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

Keywords

OXIDOREDUCTASE / 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

Biological species

Geobacter metallireducens GS-15 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.85 Å

Authors

Weinert, T. / Kung, J.W. / Weidenweber, S. / Huwiler, S.G. / Boll, M. / Ermler, U.

Citation

Journal: 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

Deposition	Apr 1, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Jun 24, 2015	Provider: repository / Type: Initial release
Revision 1.1	Jul 1, 2015	Group: Database references
Revision 1.2	Jul 8, 2015	Group: Database references
Revision 1.3	Jul 29, 2015	Group: Database references
Revision 1.4	Jan 10, 2024	Group: 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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4z3x.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb4z3x.ent.gz	1.1 MB	Display	PDB format
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Validation report

Summary document	4z3x_validation.pdf.gz	4.7 MB	Display	wwPDB validaton report
Full document	4z3x_full_validation.pdf.gz	4.7 MB	Display
Data in XML	4z3x_validation.xml.gz	129.3 KB	Display
Data in CIF	4z3x_validation.cif.gz	179.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/z3/4z3x ftp://data.pdbj.org/pub/pdb/validation_reports/z3/4z3x	HTTPS FTP

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Related structure data

Related structure data	4z3wC 4z3yC 4z3zC 4z40C 1aorS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4z3z-2 4z40-2 4z3z-1 6rj1-d 5cxk-d 4z40-1 3gwc-d 1bhg-d 4pkc-1 4pkf-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#117 - Sep 2009 Xanthine Oxidoreductase similarity (1) #235 - Jul 2019 AMPA Receptor similarity (1) #220 - Apr 2018 Dehalogenases similarity (2) #111 - Mar 2009 Hydrogenase similarity (2) #144 - Dec 2011 Complex I similarity (2) #244 - Apr 2020 Photosynthetic Supercomplexes similarity (2) #154 - Oct 2012 Citric Acid Cycle similarity (2) #22 - Oct 2001 Photosystem I similarity (2) #66 - Jun 2005 Carotenoid Oxygenase similarity (2) #137 - May 2011 Cytochrome bc1 similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (2)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#117 - Sep 2009
Xanthine Oxidoreductase
similarity (1)
#235 - Jul 2019
AMPA Receptor
similarity (1)
#220 - Apr 2018
Dehalogenases
similarity (2)
#111 - Mar 2009
Hydrogenase
similarity (2)
#144 - Dec 2011
Complex I
similarity (2)
#244 - Apr 2020
Photosynthetic Supercomplexes
similarity (2)
#154 - Oct 2012
Citric Acid Cycle
similarity (2)
#22 - Oct 2001
Photosystem I
similarity (2)
#66 - Jun 2005
Carotenoid Oxygenase
similarity (2)
#137 - May 2011
Cytochrome bc1
similarity (1)
#191 - Nov 2015
Glutamate-gated Chloride Receptors
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (2)

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

390 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

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

defined by author&software
195 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

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

defined by author&software
195 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

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 number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	chain 'A' and (resseq 1:653 )
2	1	1	chain 'B' and (resseq 1:653 )

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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

#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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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.62 Å³/Da / Density % sol: 53.1 %
Crystal grow	Temperature: 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

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1.25 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Nov 28, 2010
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.25 Å / Relative weight: 1
Reflection	Resolution: 1.85→88.071 Å / Num. all: 330481 / Num. obs: 306743 / % possible obs: 92.8 % / Redundancy: 2.6 % / R_sym value: 0.094 / Net I/σ(I): 5.46
Reflection shell	Resolution: 1.85→1.96 Å / Redundancy: 1.7 % / R_merge(I) obs: 1.384 / Mean I/σ(I) obs: 0.47 / % possible all: 66.2

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
Coot		model building
PHASER		phasing
XSCALE		data scaling
XDS		data reduction

Refinement

Method 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

	R_factor	Num. reflection	% reflection
R_free	0.2327	4087	1.33 %
R_work	0.1856	-	-
obs	0.1862	306311	92.76 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 1.85→88.071 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25821	0	599	1151	27571

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.02	27288
X-RAY DIFFRACTION	f_angle_d	1.676	36937
X-RAY DIFFRACTION	f_dihedral_angle_d	15.99	10422
X-RAY DIFFRACTION	f_chiral_restr	0.083	3925
X-RAY DIFFRACTION	f_plane_restr	0.009	4791

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	5171	X-RAY DIFFRACTION	POSITIONAL
1	2	B	5171	X-RAY DIFFRACTION	POSITIONAL	0.007

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.8498-1.8716	0.5308	59	0.5273	4050	X-RAY DIFFRACTION	36
1.8716-1.8944	0.4415	122	0.4685	7060	X-RAY DIFFRACTION	63
1.8944-1.9184	0.4621	101	0.4406	8136	X-RAY DIFFRACTION	73
1.9184-1.9436	0.4743	121	0.3937	8769	X-RAY DIFFRACTION	78
1.9436-1.9702	0.3606	123	0.367	9516	X-RAY DIFFRACTION	85
1.9702-1.9984	0.3591	135	0.3494	9981	X-RAY DIFFRACTION	89
1.9984-2.0282	0.3431	146	0.3395	10643	X-RAY DIFFRACTION	95
2.0282-2.0599	0.3233	137	0.317	11051	X-RAY DIFFRACTION	98
2.0599-2.0937	0.3335	140	0.2962	11073	X-RAY DIFFRACTION	99
2.0937-2.1298	0.3448	154	0.2804	11166	X-RAY DIFFRACTION	99
2.1298-2.1685	0.3096	159	0.2642	11139	X-RAY DIFFRACTION	99
2.1685-2.2102	0.3142	190	0.2505	11035	X-RAY DIFFRACTION	99
2.2102-2.2553	0.3266	131	0.236	11207	X-RAY DIFFRACTION	99
2.2553-2.3044	0.26	155	0.2268	11093	X-RAY DIFFRACTION	99
2.3044-2.358	0.2587	161	0.2161	11127	X-RAY DIFFRACTION	99
2.358-2.417	0.2973	142	0.2087	11187	X-RAY DIFFRACTION	99
2.417-2.4823	0.2798	156	0.2078	11132	X-RAY DIFFRACTION	99
2.4823-2.5554	0.247	141	0.1957	11143	X-RAY DIFFRACTION	99
2.5554-2.6379	0.2817	146	0.1919	11170	X-RAY DIFFRACTION	99
2.6379-2.7321	0.2322	147	0.193	11115	X-RAY DIFFRACTION	99
2.7321-2.8415	0.2396	144	0.1952	11093	X-RAY DIFFRACTION	99
2.8415-2.9709	0.2657	145	0.1999	11169	X-RAY DIFFRACTION	99
2.9709-3.1275	0.2339	143	0.1941	11110	X-RAY DIFFRACTION	99
3.1275-3.3235	0.2314	158	0.1864	11031	X-RAY DIFFRACTION	98
3.3235-3.5801	0.2283	140	0.1722	10946	X-RAY DIFFRACTION	97
3.5801-3.9404	0.1956	145	0.1478	10979	X-RAY DIFFRACTION	97
3.9404-4.5105	0.1577	149	0.126	11061	X-RAY DIFFRACTION	98
4.5105-5.6826	0.1742	143	0.1203	10927	X-RAY DIFFRACTION	96
5.6826-88.1706	0.1665	154	0.1312	11115	X-RAY DIFFRACTION	96

Refinement TLS params.

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

ID	L11 (°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)
1	1.33	-0.2003	-0.7389	0.9658	0.1873	0.8831	-0.0735	-0.2473	-0.3394	-0.1119	-0.1399	-0.2133	0.208	0.1975	-0.0667	0.4185	0.0389	0.0985	0.2854	0.1146	0.4061	55.7776	16.6893	17.5325
2	1.3998	0.0917	-0.8015	0.9187	0.0085	1.1909	0.1266	0.0418	0.0993	-0.2724	-0.0463	-0.0339	-0.1991	-0.0628	-0.1178	0.4133	0.0196	0.062	0.1691	0.0279	0.2308	41.564	31.1873	9.2426
3	0.6792	0.1976	-0.5381	0.6623	0.0604	0.4783	0.0307	0.5039	0.1696	-1.1197	0.0869	-0.5117	-0.1085	-0.2663	-0.0257	0.9918	0.033	0.0737	0.3417	0.0205	0.0397	42.9726	25.8204	-13.9364
4	1.0501	0.0585	-0.6686	0.6705	-0.4925	0.7619	0.1802	-0.2112	0.1313	-0.2347	-0.1332	-0.3587	-0.2559	0.2543	-0.2649	0.5358	-0.0487	0.1801	0.3062	-0.0079	0.4584	63.8373	40.0994	7.1997
5	1.111	-0.1423	-0.4925	1.1575	-0.6541	1.5447	-0.0284	-0.1656	-0.175	-0.3576	-0.2012	-0.5103	0.0354	0.4109	-0.1359	0.4973	0.0382	0.2435	0.3613	0.0865	0.6578	75.5495	25.0922	2.7385
6	0.8681	-0.0032	0.0255	0.2633	-0.0842	0.6083	0.7302	-0.1002	1.079	-0.3936	-0.2238	-0.2347	-0.7394	-0.3856	0.1035	0.7899	0.1841	0.4676	0.2616	0.0301	0.9565	-8.5761	56.8096	37.6276
7	0.3621	-0.1062	0.3086	0.0302	-0.1202	0.2513	0.4597	0.8157	0.4962	-0.7026	-0.1342	0.0288	-0.2217	-0.1959	0.0417	1.23	0.4055	0.2581	1.0919	0.4248	0.8132	-6.7049	51.3592	5.8674
8	0.002	0.0464	0.0869	0.0273	-0.0127	0.0115	0.6135	0.6579	1.0089	-0.4552	-0.1174	-0.0346	-0.6783	-0.2139	0.3851	1.5708	0.597	0.7844	0.6012	0.8428	1.5221	-5.28	69.0068	14.6348
9	0.681	0.044	0.061	0.3454	-0.1965	0.2182	0.39	0.5736	0.6304	-0.4354	0.0474	0.3795	-0.4117	-0.7195	0.2007	0.803	0.4077	0.0912	0.9441	0.3516	0.863	-29.5319	52.2469	21.2801
10	1.4407	-0.0546	-0.4818	0.9296	0.4657	1.1129	0.0565	0.1419	-0.0347	-0.2335	-0.0376	-0.3131	-0.1357	-0.0343	-0.152	0.2245	0.0678	0.0185	0.2609	0.0554	0.4223	-29.4563	55.5997	69.5018
11	0.5095	-0.1732	-0.3953	0.1081	0.2205	0.4189	-0.0673	-0.3753	-0.1766	0.4346	-0.1321	-0.2045	0.3243	0.0649	-0.05	0.5067	0.0273	-0.1688	0.5821	0.1171	0.5171	-33.6874	45.8917	100.0399
12	0.8943	-0.4184	-0.6203	0.7565	0.1717	0.6716	0.0452	-0.3225	0.0819	0.1685	0.0363	-0.4014	-0.0521	0.1855	-0.172	0.2533	0.0224	-0.1824	0.4006	0.0092	0.3907	-31.7738	63.8209	94.413
13	0.567	-0.4356	-0.4092	0.4531	-0.0286	1.2907	-0.211	-0.5317	-0.2819	0.286	0.153	-0.2343	0.3699	0.3259	-0.0854	0.3268	0.1153	-0.2011	0.6167	0.1094	0.8678	-15.1276	41.7703	93.6171
14	0.8089	-0.2627	-0.3672	0.6811	0.096	0.529	-0.0752	-0.4037	-0.3231	0.1986	0.1283	-0.602	0.0779	0.4623	-0.0225	0.1916	0.1575	-0.1169	0.5017	0.1433	0.9359	-11.8507	44.0724	84.9253
15	0.5755	-0.2876	-0.3156	0.5031	0.3405	1.9685	0.2008	-0.3907	0.1836	-0.043	0.3156	-0.6881	-0.2904	0.7088	-0.0711	0.2003	-0.0448	-0.0143	0.7279	0.0179	1.1423	0.1937	56.1838	79.3677
16	0.5107	0.2973	0.1265	0.5227	0.2656	0.1743	-0.368	0.5162	-0.6733	-0.0623	-0.0872	0.5028	0.5287	-0.2792	-0.3249	0.2946	-0.3624	-0.0594	0.4721	-0.6389	0.7683	-98.4798	20.3186	81.919
17	1.2773	-0.0169	-0.3556	0.5165	0.5199	0.9283	-0.3072	0.4164	-0.7803	0.058	-0.0556	0.2814	0.3911	-0.2163	0.0514	0.3309	-0.0378	0.0251	0.3905	-0.2031	0.5278	-85.814	23.728	85.1823
18	1.0163	-0.1693	-0.7184	0.8007	0.0085	0.5403	0.145	-0.1765	0.1543	0.447	-0.0396	0.227	-0.4226	0.255	0.1333	0.4518	-0.0937	-0.0182	0.3893	-0.0884	0.2363	-81.6025	47.0428	103.4741
19	1.4606	-0.1623	-0.5555	1.0284	0.0682	1.1296	-0.3025	-0.2651	-0.6522	0.4693	0.0077	0.2045	0.3048	0.2586	0.2888	0.4522	0.047	0.0555	0.3587	0.0594	0.3685	-83.4771	28.9315	108.9157
20	0.7293	-0.1099	-0.3937	1.3684	-0.16	1.13	-0.0451	0.386	-0.2593	0.3017	-0.0753	0.8261	0.0052	-0.4345	0.325	0.2725	-0.039	0.0138	0.5173	-0.1501	0.5664	-107.3702	39.6925	95.0586
21	1.6012	-0.458	-0.6924	1.0518	0.2468	1.1496	0.1713	-0.3649	0.3486	0.103	-0.0936	0.09	-0.1823	0.0831	-0.1779	0.3915	-0.0684	0.0945	0.3162	-0.0405	0.2547	35.9717	36.523	33.2752
22	1.5206	-0.0048	-0.5748	0.7568	0.0909	0.9752	0.1595	-0.162	0.0511	0.0308	-0.0554	0.1294	-0.1329	0.0366	-0.082	0.4085	-0.0195	0.0662	0.2873	-0.0087	0.2798	24.917	29.3329	33.7928
23	2.4285	-0.87	-1.2229	0.8616	0.6272	0.6856	0.2587	-0.681	0.411	0.1829	0.0676	-0.2	-0.2634	0.6219	-0.2794	0.6281	-0.1312	0.0984	0.5008	-0.1373	0.3537	41.1755	43.1261	38.6422
24	0.9061	0.2336	0.3932	0.9752	0.0395	0.2505	0.1386	-0.5937	0.4479	0.1423	0.0285	0.1325	-0.1558	0.199	-0.2324	0.5526	-0.1229	0.1888	0.4256	-0.1473	0.5215	27.8357	48.2219	40.7066
25	2.6814	-0.4248	-1.4738	4.5907	0.3978	2.409	0.0717	-0.3982	0.062	0.0467	0.1153	0.2279	-0.0262	0.0323	0.0058	0.4786	-0.0275	0.0441	0.7084	-0.0528	0.5539	3.4982	32.8908	57.5292
26	1.221	-0.6994	-1.3164	1.9563	0.0688	1.7187	-0.0731	-0.3649	-0.4454	0.0849	0.083	-0.0536	0.3869	0.3382	0.0166	0.5642	0.0885	-0.0324	0.8173	0.1293	0.5352	6.0782	21.3881	61.3182
27	1.5179	-0.2459	-0.9671	0.5247	0.2895	1.1427	0.2536	0.0316	0.1772	-0.1567	-0.1081	0.0746	-0.169	-0.098	-0.0544	0.3399	0.0265	0.0201	0.2952	0.039	0.2732	3.4064	33.3716	34.82
28	1.1894	0.0866	-0.7566	0.399	0.1633	0.8321	0.4271	-0.1208	0.4946	-0.157	-0.0792	-0.0051	-0.4348	0.0586	-0.1527	0.4241	-0.0458	0.0972	0.2726	-0.069	0.3478	17.8449	40.1951	34.7571
29	1.5961	-0.3485	-0.7628	0.2938	0.454	1.5688	0.326	-0.3576	0.3384	-0.2595	-0.0878	-0.0192	-0.2921	0.1534	-0.1456	0.3966	-0.0431	0.0451	0.3564	-0.0596	0.2873	13.1292	37.62	41.8843
30	1.7919	-0.0854	-1.0129	0.2141	0.4302	1.265	0.0832	0.0579	-0.1514	-0.2205	-0.0942	0.0837	0.1608	-0.1915	0.0573	0.4154	0.0154	-0.051	0.3144	0.0336	0.2676	3.4185	24.5941	29.6259
31	3.2543	-2.527	-3.4298	3.637	4.3961	6.1088	-0.0815	0.1187	-0.2094	-0.1494	-0.2233	-0.1976	0.1602	0.2574	0.0498	0.6209	0.0738	0.0146	0.6738	0.0756	0.5178	19.3196	15.9907	41.3273
32	2.811	0.3095	0.2381	3.9788	1.6659	3.7641	-0.0801	-0.1065	-0.1295	-0.0134	-0.0532	-0.1819	0.3068	0.1717	-0.0727	0.3828	-0.0513	-0.0269	0.7664	-0.0379	0.3939	12.4841	29.0604	55.6273
33	2.2901	-1.181	-2.5404	2.84	-0.2156	4.0696	0.0442	-0.7043	-0.1419	0.2644	0.2652	0.2159	0.1717	0.0905	-0.0261	0.5001	-0.0526	-0.0507	1.0253	-0.1063	0.4166	7.7551	29.9409	66.7492
34	1.3913	-0.2822	-0.6158	0.8187	0.102	0.8455	-0.0305	0.2764	-0.3482	-0.224	-0.087	-0.326	0.0822	-0.2031	0.1089	0.2764	0.0125	0.0253	0.3543	-0.0771	0.4212	-47.432	35.4758	67.9517
35	1.2352	-0.2816	-0.6789	0.445	0.1861	1.189	0.1138	0.3697	-0.0559	-0.2952	-0.1213	-0.213	-0.198	-0.1708	0.0522	0.3455	0.0218	-0.0266	0.5054	-0.0366	0.3474	-55.1394	41.1634	64.7236
36	2.9788	-0.5507	-1.3716	1.7434	-0.1302	1.2289	-0.0082	0.2662	-0.3829	-0.1268	-0.117	-0.042	0.3328	0.0724	0.1666	0.3978	0.0107	0.0815	0.4067	-0.0746	0.7348	-40.7742	24.6913	68.8414
37	4.2473	0.9354	-0.3658	1.4143	-0.0153	1.3779	-0.2416	0.1514	-0.5097	0.0639	-0.0216	-0.0444	0.2985	-0.0414	0.1966	0.3578	0.0131	0.0254	0.3186	0.004	0.5679	-49.7811	23.3267	75.7718
38	3.1181	0.1744	-1.4117	1.5722	-0.3499	2.6968	-0.0219	0.3785	-0.4215	-0.1102	0.0154	0.2401	0.1365	-0.6474	0.252	0.8251	-0.1527	-0.0042	1.2305	-0.1838	0.7969	-61.3039	19.5095	58.9394
39	3.9915	0.1064	-0.3459	5.5892	-0.3515	4.6443	-0.0674	0.7009	-0.1774	-0.3356	-0.2488	0.1374	-0.0465	-0.3706	0.1605	0.5137	-0.0504	-0.0114	0.985	-0.1709	0.5723	-52.5543	33.8079	47.061
40	0.2814	0.4099	-0.3154	0.7859	-0.0039	1.4323	0.1978	0.9967	0.1001	-0.3197	-0.2934	0.2065	-0.3212	-0.6801	0.0864	1.1807	-0.2873	-0.0469	1.6565	0.0556	0.5552	-48.0591	36.2104	36.3013
41	1.1153	-0.2343	0.3108	1.2131	-0.1535	0.1814	0.044	0.5346	0.1327	-0.3147	-0.1654	0.0874	0.0144	-0.136	0.009	0.2743	-0.0122	-0.1058	0.6577	-0.1289	0.1799	-73.2726	44.548	69.8593
42	0.1289	-0.1483	0.2339	0.2058	-0.2988	0.448	-0.036	0.3368	-0.1127	-0.248	0.0032	0.1209	0.0437	-0.1114	0.0246	0.3102	-0.031	-0.2812	0.9872	-0.4442	0.362	-87.4614	36.1708	62.7517
43	0.6873	-0.3081	-0.3278	0.5508	-0.3091	0.7067	-0.1011	0.3459	-0.2628	-0.0132	-0.138	0.148	-0.0051	-0.342	-0.2049	0.0846	-0.0454	-0.2372	0.5509	-0.2443	0.1152	-72.2212	34.9491	75.5256
44	1.7461	-0.2546	-0.4931	1.0029	-0.0038	0.3205	-0.0232	0.5591	-0.5157	-0.2201	-0.2085	0.0142	0.2107	-0.2961	0.1901	0.2943	-0.0331	0.004	0.478	-0.1579	0.4177	-63.0064	30.3894	68.6423
45	1.4034	0.1695	-0.0958	2.7606	1.6076	1.6083	-0.0512	0.6859	-0.247	-0.2383	-0.1065	0.1024	0.1309	-0.2179	0.2027	0.4552	-0.0818	-0.0842	0.8361	-0.2325	0.3682	-75.3087	32.0228	59.4956
46	0.9554	0.1143	-0.7634	0.3831	-0.227	0.8903	0.2217	0.7557	0.1804	-0.2866	-0.1831	0.0911	-0.2853	-0.4274	0.0295	0.4108	0.1054	-0.0738	0.6927	-0.0306	0.3144	-80.2938	47.7173	65.2059
47	2.5993	-1.061	-1.7763	0.8065	0.8198	1.2122	0.1723	0.736	0.2962	-0.1913	-0.0939	-0.3016	-0.3018	-0.2337	-0.0454	0.2509	0.0447	-0.1234	0.7365	0.0319	0.3533	-66.499	51.2834	64.9016
48	4.8666	-0.4698	-0.3724	1.6884	2.3569	3.43	0.1299	0.5629	-0.2341	-0.3075	-0.0482	-0.138	0.0009	-0.2097	0.1218	0.7483	-0.0105	0.1708	0.9237	-0.2377	0.7245	-42.1228	34.3399	46.5872
49	0.9427	-0.4028	-1.0659	0.3789	0.4204	1.2252	-0.005	0.8236	-0.1846	-0.2604	-0.0969	0.2243	-0.0008	-0.5555	0.2212	1.0048	-0.2835	0.261	1.4061	-0.4441	0.9207	-47.3054	26.3064	40.4059

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 77 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 78 through 349 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 350 through 433 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 434 through 604 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 605 through 653 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 1 through 232 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 233 through 297 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 298 through 433 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 434 through 653 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 1 through 232 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 233 through 297 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 298 through 442 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 443 through 481 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 482 through 604 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 605 through 653 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 1 through 77 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 78 through 232 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 233 through 297 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 298 through 442 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 443 through 652 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 6 through 57 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 58 through 114 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 115 through 127 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 128 through 148 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 149 through 163 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 164 through 174 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 7 through 54 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 55 through 84 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 85 through 114 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 115 through 140 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 141 through 150 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 151 through 163 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 164 through 176 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 7 through 74 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 75 through 114 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 115 through 127 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 128 through 140 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 141 through 150 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 151 through 163 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 164 through 175 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 6 through 33 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 34 through 43 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 44 through 64 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 65 through 104 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 105 through 114 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 115 through 127 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 128 through 151 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 152 through 163 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 164 through 174 )

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