PDB-4u83: Structure of Brucella Abortus Butyryl-CoA dehydrogenase

ID or keywords:

Entry

Database: PDB / ID: 4u83

Title

Structure of Brucella Abortus Butyryl-CoA dehydrogenase

Components

Acyl-CoA dehydrogenase

Keywords

OXIDOREDUCTASE / Butyryl-CoA dehydrogenase / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease / SSGCID

Function / homology

Function and homology information

Butyryl-Coa Dehydrogenase, subunit A; domain 1 / Acyl-CoA dehydrogenase/oxidase, N-terminal domain / Butyryl-CoA Dehydrogenase, subunit A, domain 2 / Butyryl-CoA Dehydrogenase, subunit A; domain 2 / Butyryl-CoA Dehydrogenase, subunit A, domain 3 / Butyryl-CoA Dehydrogenase, subunit A; domain 3 / Up-down Bundle / Beta Barrel / Orthogonal Bundle / Mainly Beta / Mainly Alpha
Similarity search - Domain/homology

Biological species

Brucella abortus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.8 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: To Be Published
Title: Structure of Butyryl-CoA dehydrogenase from Brucella Abortus.
Authors: Fox III, D. / Horanyi, P.S. / Lorimer, D. / Edwards, T.E.

History

Deposition	Jul 31, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 17, 2014	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 2017	Group: Derived calculations / Other ...Derived calculations / Other / Refinement description / Source and taxonomy Category: entity_src_gen / pdbx_database_status ...entity_src_gen / pdbx_database_status / pdbx_struct_oper_list / software Item: _entity_src_gen.pdbx_alt_source_flag / _pdbx_database_status.pdb_format_compatible ..._entity_src_gen.pdbx_alt_source_flag / _pdbx_database_status.pdb_format_compatible / _pdbx_struct_oper_list.symmetry_operation / _software.classification
Revision 1.2	Sep 27, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / refine_hist Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _refine_hist.number_atoms_total / _refine_hist.pdbx_number_atoms_nucleic_acid / _refine_hist.pdbx_number_atoms_protein

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4u83.cif.gz	571.6 KB	Display	PDBx/mmCIF format
PDB format	pdb4u83.ent.gz	470.6 KB	Display	PDB format
PDBx/mmJSON format	4u83.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4u83_validation.pdf.gz	462 KB	Display	wwPDB validaton report
Full document	4u83_full_validation.pdf.gz	466.6 KB	Display
Data in XML	4u83_validation.xml.gz	60.3 KB	Display
Data in CIF	4u83_validation.cif.gz	90.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/u8/4u83 ftp://data.pdbj.org/pub/pdb/validation_reports/u8/4u83	HTTPS FTP

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Related structure data

Related structure data	4n5fS S: Starting model for refinement
Similar structure data	1v3d-d 3k5x-2 1gwc-d 3cb2-d 1gy8-1 1v3e-d 5kpg-d 4dhg-2 5xjt-d 5kok-d 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 - HomologyF&H Search
Other databases	TargetTrack: SSGCID-BrabA.00027.f

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Acyl-CoA dehydrogenase

B: Acyl-CoA dehydrogenase

C: Acyl-CoA dehydrogenase

D: Acyl-CoA dehydrogenase

hetero molecules

165 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Acyl-CoA dehydrogenase

B: Acyl-CoA dehydrogenase

hetero molecules

defined by author&software
82.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Acyl-CoA dehydrogenase

D: Acyl-CoA dehydrogenase

hetero molecules

defined by author&software
82.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	74.970, 101.920, 95.910
Angle α, β, γ (deg.)	90.000, 98.370, 90.000
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Acyl-CoA dehydrogenase Mass: 41219.852 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Brucella abortus (bacteria) / Strain: A13334 / Gene: BAA13334_II01457 / Production host: Escherichia coli (E. coli) / References: UniProt: G8T5D9, EC: 1.3.99.2
#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1123 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.2 Å³/Da / Density % sol: 44.06 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8 Details: RigakuReagents MCSG-1 screen, G4: 0.1M Potassium Sodium Tartrate and 20% w/v PEG 3,350, cryo 20% EG; BrabA.00027.f.B1.PW37493 at 27.5mg/ml, tray 255764g4, puck uwi5-2

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.97872 Å

Detector

Type: RAYONIX MX-225 / Detector: CCD / Date: Jun 11, 2014

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97872 Å / Relative weight: 1

Reflection

Resolution: 1.8→50 Å / Num. obs: 131545 / % possible obs: 99.7 % / Observed criterion σ(I): -3 / Redundancy: 3.8 % / B_iso Wilson estimate: 15.8 Å² / R_merge F obs: 0.996 / R_merge(I) obs: 0.087 / R_rim(I) all: 0.102 / Χ²: 0.947 / Net I/σ(I): 11.38 / Num. measured all: 495552

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Highest resolution (Å)	R_merge F obs	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	R_rim(I) all	% possible all
1.8-1.85		0.818	0.509	2.74	36603	9738	9709	0.594	99.7
1.85-1.9		0.868	0.41	3.44	35646	9464	9444	0.479	99.8
1.9-1.95		0.902	0.338	4.11	34812	9251	9230	0.394	99.8
1.95-2.01		0.93	0.281	4.89	33768	8959	8937	0.328	99.8
2.01-2.08		0.951	0.222	6.04	32684	8704	8671	0.26	99.6
2.08-2.15		0.963	0.191	6.96	31534	8377	8358	0.224	99.8
2.15-2.23		0.974	0.155	8.33	30513	8114	8093	0.181	99.7
2.23-2.32		0.983	0.128	9.87	29101	7801	7777	0.15	99.7
2.32-2.43		0.986	0.112	10.85	28273	7518	7483	0.13	99.5
2.43-2.55		0.988	0.101	11.87	26710	7148	7115	0.118	99.5
2.55-2.68		0.991	0.086	13.66	25752	6843	6810	0.1	99.5
2.68-2.85		0.993	0.074	15.33	24213	6405	6383	0.086	99.7
2.85-3.04		0.994	0.066	16.73	23051	6092	6073	0.077	99.7
3.04-3.29		0.994	0.059	19.06	21246	5647	5625	0.069	99.6
3.29-3.6		0.995	0.052	21.86	19603	5209	5181	0.061	99.5
3.6-4.02		0.995	0.049	24.3	17660	4718	4704	0.057	99.7
4.02-4.65		0.995	0.044	25.9	15612	4176	4167	0.051	99.8
4.65-5.69		0.996	0.043	25.42	13232	3537	3528	0.05	99.7
5.69-8.05		0.996	0.04	25.17	10135	2750	2741	0.047	99.7
	8.05	0.997	0.032	27.85	5404	1545	1516	0.038	98.1

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

	Highest resolution	Lowest resolution
Rotation	1.8 Å	48.2 Å
Translation	1.8 Å	48.2 Å

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Processing

Software

Name	Version	Classification
XDS		data reduction
PDB_EXTRACT	3.14	data extraction
PHASER		phasing
PHENIX	(phenix.refine: dev_1760)	refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 4N5F

4n5f

Resolution: 1.8→48.199 Å / SU ML: 0.16 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 18.69 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1933	6533	4.97 %
R_work	0.1598	124969	-
obs	0.1615	131502	99.67 %

Solvent computation

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

Displacement parameters

B_iso max: 63.24 Å² / B_iso mean: 18.7442 Å² / B_iso min: 5.58 Å²

Refinement step

Cycle: final / Resolution: 1.8→48.199 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10965	0	32	1123	12120
B_iso mean	-	-	34.43	28.22	-
Num. residues	-	-	-	-	1473

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	11436
X-RAY DIFFRACTION	f_angle_d	1.052	15519
X-RAY DIFFRACTION	f_chiral_restr	0.042	1743
X-RAY DIFFRACTION	f_plane_restr	0.005	2061
X-RAY DIFFRACTION	f_dihedral_angle_d	11.913	4208

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.8-1.8205	0.2749	221	0.2291	4186	4407	100
1.8205-1.8419	0.2585	213	0.2123	4134	4347	100
1.8419-1.8643	0.2451	228	0.2006	4139	4367	100
1.8643-1.8879	0.2676	226	0.1946	4177	4403	100
1.8879-1.9128	0.2429	225	0.1914	4118	4343	100
1.9128-1.939	0.2278	212	0.1898	4144	4356	100
1.939-1.9667	0.2272	250	0.1887	4137	4387	100
1.9667-1.996	0.2322	216	0.1833	4142	4358	100
1.996-2.0272	0.2381	227	0.1752	4188	4415	100
2.0272-2.0605	0.1915	224	0.1708	4097	4321	100
2.0605-2.096	0.2199	235	0.1625	4129	4364	100
2.096-2.1341	0.2233	216	0.1698	4193	4409	100
2.1341-2.1752	0.1976	220	0.1597	4138	4358	100
2.1752-2.2196	0.1962	226	0.1549	4154	4380	100
2.2196-2.2678	0.1967	235	0.1527	4149	4384	100
2.2678-2.3206	0.198	192	0.1575	4145	4337	100
2.3206-2.3786	0.1839	221	0.1544	4169	4390	100
2.3786-2.4429	0.2059	182	0.1618	4188	4370	100
2.4429-2.5148	0.2075	205	0.1648	4160	4365	100
2.5148-2.596	0.1888	233	0.1609	4164	4397	100
2.596-2.6887	0.19	204	0.1574	4180	4384	100
2.6887-2.7964	0.1856	192	0.1577	4161	4353	100
2.7964-2.9236	0.1906	214	0.1623	4169	4383	100
2.9236-3.0778	0.1968	223	0.1635	4172	4395	100
3.0778-3.2705	0.1789	216	0.1635	4180	4396	100
3.2705-3.523	0.1802	227	0.159	4167	4394	100
3.523-3.8774	0.1727	232	0.141	4164	4396	100
3.8774-4.4381	0.1574	192	0.1295	4229	4421	100
4.4381-5.5902	0.156	207	0.1382	4223	4430	100
5.5902-48.2164	0.1642	219	0.1524	4273	4492	99

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	1.601	0.6634	-1.5368	1.1354	-0.8852	1.7808	0.1215	-0.2518	0.1169	0.0908	-0.0795	0.1075	-0.1133	-0.0863	-0.0395	0.1731	0.0166	-0.0133	0.1766	-0.006	0.1428	22.6507	-13.1048	50.0817
2	0.6904	-0.0945	-0.1575	0.5217	-0.0897	0.9858	-0.0001	-0.1097	-0.0477	0.0287	-0.0286	0.0201	0.1414	0.1068	0.0419	0.1201	0.0337	-0.0031	0.1228	0.0257	0.1023	34.5752	-18.5458	39.911
3	0.6152	-0.0068	0.2475	0.7538	0.165	0.14	-0.0024	0.0012	-0.2026	-0.0211	0.0225	-0.0901	0.374	0.2978	-0.0063	0.2682	0.0978	0.0159	0.1761	0.0054	0.1478	41.9415	-30.87	28.883
4	0.9964	-0.3149	-0.1729	1.5479	0.1136	0.6885	-0.0619	0.1213	-0.1405	-0.0447	0.0647	-0.0814	0.2995	0.1874	-0.0067	0.2065	0.0709	-0.0049	0.1684	-0.0227	0.104	40.4293	-28.5695	24.1515
5	0.3843	0.4171	0.0904	5.4606	0.6626	0.7222	0.0659	-0.0552	-0.0016	0.3013	-0.0418	-0.1445	0.0097	0.0335	0.0074	0.0891	-0.0007	0.006	0.13	0.0126	0.0962	24.4497	-4.4926	36.5088
6	1.3167	0.4026	0.1357	2.4134	0.3688	0.7433	0.0182	-0.0769	0.0905	0.0302	-0.0865	0.1905	-0.1055	-0.005	0.0611	0.1125	-0.0005	0.001	0.1193	0.0026	0.0891	15.9238	-1.1775	37.6028
7	0.5668	0.2333	0.1065	1.8972	-0.1486	0.7407	-0.0066	-0.03	-0.0206	0.0346	0.0047	0.0133	-0.0186	0.0398	0.0084	0.0853	0.0106	0.0042	0.1153	0.0049	0.0832	25.2823	-4.6273	29.5157
8	6.2238	1.1346	1.9156	3.6473	0.586	3.4982	0.0373	0.1282	-0.3947	-0.0437	-0.0267	0.0557	0.1637	-0.0487	-0.0361	0.1351	0.0121	0.0028	0.0904	-0.0026	0.1266	19.916	-18.7262	21.0986
9	3.7888	-1.8915	2.1549	1.8655	-1.2536	2.3113	0.1367	0.2776	0.0075	-0.317	-0.1173	0.0455	0.1871	-0.0052	-0.0047	0.2398	-0.0021	0.0032	0.1667	0.0034	0.1515	29.9832	13.6011	-4.4375
10	1.0831	0.5894	-0.1188	1.0857	-0.1555	1.6333	0.0486	-0.0035	-0.117	-0.0355	-0.0958	-0.1566	0.1238	0.2876	0.0552	0.1049	0.0151	0.0087	0.159	0.0191	0.1745	45.6971	10.7449	10.6995
11	0.2312	0.1421	0.0679	1.1419	0.1209	0.9946	0.0089	0.0424	0.0603	-0.0871	0.0041	-0.0214	-0.1552	0.0551	0.0054	0.108	-0.0156	0.0103	0.1112	0.0187	0.1182	34.8553	23.1933	6.8164
12	0.951	-0.1153	0.1513	1.4434	0.7013	1.5263	-0.0201	-0.0069	0.1154	0.0938	0.0364	-0.1035	-0.2248	0.1456	-0.0247	0.1437	-0.0371	-0.0138	0.1282	0.001	0.1382	41.792	31.1923	20.6818
13	1.3203	-0.5449	0.4122	2.1566	0.2111	1.107	-0.0273	-0.0723	0.1839	0.1796	0.0157	-0.1376	-0.0987	-0.0197	0.0006	0.1716	-0.0388	0.0027	0.1382	-0.0114	0.1137	40.0741	31.5719	26.4884
14	0.5353	0.5051	0.2725	1.8203	0.2991	0.4477	0.0072	-0.0112	0.0844	0.0501	-0.0172	-0.0786	-0.0939	0.0342	0.0124	0.1513	-0.0146	0.0111	0.1422	0.001	0.1342	38.2569	28.381	23.4594
15	0.6599	-0.1794	0.0418	5.1865	1.8883	1.1187	0.0185	0.0455	0.0126	-0.0737	0.0035	-0.1205	0.0173	0.0661	0.0106	0.0902	0.004	0.0028	0.1236	0.0229	0.0727	28.5576	4.5035	9.0292
16	0.7959	0.1292	0.0523	1.9634	-0.0563	0.347	-0.0266	0.0636	-0.0983	0.038	0.0343	0.1647	0.018	-0.0016	-0.0062	0.0951	-0.0003	-0.0028	0.1129	-0.0045	0.0975	20.6153	0.65	5.2989
17	0.4179	-0.2534	-0.1217	1.5956	-0.3804	0.5043	-0.0048	0.0364	0.0361	0.0599	-0.0043	0.0781	-0.0439	-0.0078	-0.0065	0.0911	-0.0094	-0.0148	0.1197	0.0007	0.1032	20.9876	10.6583	14.0826
18	0.4687	0.288	0.3639	1.9155	-0.3327	1.138	0.0324	0.0918	-0.0402	-0.1825	-0.0517	-0.1468	0.0617	0.1912	0.0463	0.1046	0.0117	0.0165	0.1307	0.0159	0.1097	33.7521	-1.9741	17.1368
19	7.3702	-2.5431	-0.061	3.13	0.233	1.3307	-0.12	-0.1929	0.4197	0.1962	0.115	0.0239	-0.0634	-0.1779	0.0292	0.1286	-0.0011	0.0062	0.1111	-0.0073	0.1131	18.4337	18.8033	22.1043
20	4.3229	-0.1233	3.1401	1.3697	0.1438	4.1946	0.3148	0.0853	-0.2456	0.181	-0.0787	-0.0097	0.523	0.1737	-0.2741	0.2639	0.0014	0.0037	0.1392	-0.0008	0.1892	72.0781	-23.8185	37.3879
21	1.264	-0.0578	-0.4225	2.189	-0.5471	1.9244	0.0401	0.0618	-0.0661	-0.1111	0.0034	0.1703	0.2024	-0.2029	-0.0384	0.1311	-0.0099	-0.0197	0.1356	-0.013	0.1559	56.0899	-13.1546	28.5211
22	1.2821	-0.0459	-0.2955	1.3753	-0.0008	1.4647	-0.0617	-0.1585	-0.0729	0.2435	0.0135	0.1209	0.0767	0.0042	0.0551	0.1524	0.0094	0.0229	0.1332	0.0173	0.1423	66.3219	-16.2693	43.2519
23	1.0221	-0.5685	-0.6289	1.4988	0.8301	3.7678	-0.0379	-0.1249	-0.1	0.2089	-0.0242	0.0695	0.1581	0.0589	0.06	0.0959	-0.0184	0.0099	0.1221	0.0129	0.1237	63.1222	-6.9665	44.0391
24	1.2402	-0.3134	-0.1384	1.8943	0.3405	1.6299	-0.0466	-0.1794	0.0608	0.2065	-0.0583	0.1963	-0.1364	-0.1195	0.1029	0.1395	0.0132	0.0104	0.1695	-0.0349	0.146	54.9504	1.7579	46.8327
25	0.831	-0.6422	0.1345	0.908	0.1115	2.1642	-0.0139	-0.0387	0.0685	-0.0129	-0.0431	0.1142	-0.306	-0.0452	0.0792	0.1682	-0.0062	0.0149	0.1557	-0.0292	0.1652	55.1909	7.3206	46.4197
26	0.8786	-0.2568	-0.3199	0.6564	0.7253	2.4745	-0.0543	-0.0937	0.0621	0.1095	-0.111	0.1075	-0.1623	-0.164	0.1643	0.1459	-0.0089	0.0132	0.1274	-0.0139	0.1482	58.16	3.8916	43.7982
27	0.9405	-0.3963	-0.8145	1.4103	1.65	2.5985	-0	0.0593	-0.1363	-0.0868	-0.0762	0.106	0.0086	-0.1491	0.0634	0.0995	0.0001	-0.0132	0.0814	0.027	0.1323	75.5261	-15.5362	22.6168
28	0.6748	-0.166	-1.1681	0.2585	0.8373	5.0543	-0.0226	-0.0466	0.0171	0.0252	0.0509	-0.0534	0.0747	0.0502	-0.0536	0.1126	-0.0042	-0.018	0.1166	0.0107	0.1579	83.7018	-14.0814	26.7631
29	0.3642	0.1094	0.0441	0.3074	0.191	1.9808	0.0104	-0.0062	-0.0307	-0.001	0.0227	-0.0053	0.0754	-0.0467	-0.0473	0.1162	0.0021	-0.0008	0.0882	0.0139	0.1266	74.5177	-6.522	24.9195
30	6.5391	1.2083	1.3031	2.117	0.3789	2.2917	-0.01	-0.422	0.2905	0.0818	-0.0748	0.0037	-0.0667	0.0577	0.1147	0.1203	0.0145	0.0059	0.1153	-0.0199	0.1168	79.4824	4.6627	38.0124
31	0.8719	0.2264	-0.1743	1.3075	-0.4337	1.2877	-0.0319	0.0379	0.1434	-0.0232	0.0577	0.0555	-0.0667	-0.0136	-0.0334	0.1335	0.0195	-0.0104	0.1169	0.025	0.1441	69.4706	15.3302	-1.8778
32	0.6527	0.0214	-0.289	1.5567	0.4928	1.3519	-0.0515	0.1345	-0.0171	-0.1748	0.0268	0.072	0.0753	-0.1093	0.0177	0.1429	-0.0153	-0.0328	0.1736	0.018	0.1546	66.4139	-2.3744	-12.5805
33	0.3996	0.2596	0.0514	0.6889	0.5312	1.7304	-0.039	0.0397	-0.0331	-0.0609	0.0171	0.0427	0.029	-0.12	0.0179	0.1023	0.0065	-0.0133	0.1013	0.0264	0.1536	69.0834	-2.6185	-4.7687
34	1.2229	0.3614	-0.2719	0.835	0.8043	6.5436	-0.0221	-0.1344	0.047	0.1604	-0.0413	0.05	0.0609	0.1324	0.0574	0.1413	0.0115	0.0014	0.09	0.019	0.16	83.8751	13.5473	13.1103
35	0.6206	-0.038	-0.5203	0.3606	0.0884	2.2384	0.0548	0.0267	0.0693	-0.0009	0.0083	0.0036	-0.115	-0.0736	-0.0891	0.0999	0.0033	-0.012	0.0722	0.0103	0.1323	76.0217	4.9778	12.5859
36	5.9661	-1.1894	-1.0341	2.3359	0.3777	2.7754	-0.0135	0.4204	-0.1671	-0.0829	-0.0162	-0.0779	0.1012	0.1173	0.0252	0.1124	-0.0008	0.0039	0.1011	-0.0134	0.0726	85.2335	-5.5964	1.7172

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -3 through 21 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 22 through 101 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 102 through 162 )	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 163 through 236 )	A
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 237 through 266 )	A
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 267 through 305 )	A
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 306 through 358 )	A
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 359 through 375 )	A
9	X-RAY DIFFRACTION	9	chain 'B' and (resid -2 through 21 )	B
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 22 through 46 )	B
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 47 through 101 )	B
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 102 through 162 )	B
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 163 through 196 )	B
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 197 through 236 )	B
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 237 through 266 )	B
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 267 through 305 )	B
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 306 through 335 )	B
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 336 through 358 )	B
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 359 through 375 )	B
20	X-RAY DIFFRACTION	20	chain 'C' and (resid -1 through 21 )	C
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 22 through 45 )	C
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 46 through 77 )	C
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 78 through 101 )	C
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 102 through 162 )	C
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 163 through 196 )	C
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 197 through 236 )	C
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 237 through 272 )	C
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 273 through 305 )	C
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 306 through 358 )	C
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 359 through 375 )	C
31	X-RAY DIFFRACTION	31	chain 'D' and (resid -1 through 77 )	D
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 78 through 162 )	D
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 163 through 266 )	D
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 267 through 305 )	D
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 306 through 358 )	D
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 359 through 375 )	D

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