PDB-3rrl: Complex structure of 3-oxoadipate coA-transferase subunit A and B...

ID or keywords:

Entry

Database: PDB / ID: 3rrl

Title

Complex structure of 3-oxoadipate coA-transferase subunit A and B from Helicobacter pylori 26695

Components

Succinyl-CoA:3-ketoacid-coenzyme A transferase subunit A
Succinyl-CoA:3-ketoacid-coenzyme A transferase subunit B

Keywords

TRANSFERASE / MCSG / PSI-biology / Structural Genomics / Midwest Center for Structural Genomics / 3-oxoadipate coA-transferase subunit A and B

Function / homology

Function and homology information

3-oxoacid CoA-transferase / succinyl-CoA:3-oxo-acid CoA-transferase activity / CoA-transferase activity
Similarity search - Function

Biological species

Helicobacter pylori (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.29 Å

Authors

Nocek, B. / Stein, A. / Marshall, N. / Jedrzejczak, R. / Babnigg, G. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: TO BE PUBLISHED
Title: Complex structure of 3-oxoadipate coA-transferase subunit A and B from Helicobacter pylori 26695
Authors: Nocek, B. / Stein, A. / Marshall, N. / Jedrzejczak, R. / Babnigg, G. / Joachimiak, A.

History

Deposition	Apr 29, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 29, 2011	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Jan 11, 2012	Group: Structure summary
Revision 1.3	Oct 16, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3rrl.cif.gz	341.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	3rrl_validation.pdf.gz	461.1 KB	Display	wwPDB validaton report
Full document	3rrl_full_validation.pdf.gz	470.3 KB	Display
Data in XML	3rrl_validation.xml.gz	39 KB	Display
Data in CIF	3rrl_validation.cif.gz	51.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rr/3rrl ftp://data.pdbj.org/pub/pdb/validation_reports/rr/3rrl	HTTPS FTP

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Related structure data

Related structure data	3cdk
Similar structure data	1z3i-d 3k6m-2 3dlx-2 4ylf-2 3cdk-d 3pe4-1 1ooy-d 2hox-1 4yry-2 1ope-d Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: MCSG-APC106301 TargetTrack: MCSG-APC106311 TargetTrack: MCSG-CPX500009 TargetDB: APC106301 TargetDB: APC106311

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Succinyl-CoA:3-ketoacid-coenzyme A transferase subunit A

B: Succinyl-CoA:3-ketoacid-coenzyme A transferase subunit B

C: Succinyl-CoA:3-ketoacid-coenzyme A transferase subunit A

D: Succinyl-CoA:3-ketoacid-coenzyme A transferase subunit B

hetero molecules

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	156.392, 65.705, 104.740
Angle α, β, γ (deg.)	90.00, 109.81, 90.00
Int Tables number	5
Space group name H-M	C121

Details

heterotetramer

#1: Protein	Succinyl-CoA:3-ketoacid-coenzyme A transferase subunit A / Succinyl CoA:3-oxoacid CoA-transferase / OXCT A Mass: 25806.244 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Helicobacter pylori (bacteria) / Strain: 2669 / Gene: scoA, HP_0691 / Production host: Escherichia coli (E. coli) / References: UniProt: P56006, 3-oxoacid CoA-transferase
#2: Protein	Succinyl-CoA:3-ketoacid-coenzyme A transferase subunit B / OXCT B / Succinyl CoA:3-oxoacid CoA-transferase Mass: 22756.857 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Helicobacter pylori (bacteria) / Strain: 2669 / Gene: scoB, HP_0692 / Production host: Escherichia coli (E. coli) / References: UniProt: P56007, 3-oxoacid CoA-transferase
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 245 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.61 Å³/Da / Density % sol: 52.81 %
Crystal grow	pH: 5.5 Details: Sodium Citrate 20 % Peg 3000, pH 5.5, VAPOR DIFFUSION, SITTING DROP

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9794
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 20, 2010 / Details: MIRRORS
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9794 Å / Relative weight: 1
Reflection	Resolution: 2.288→40 Å / Num. obs: 44755 / % possible obs: 99.8 % / Observed criterion σ(I): 0 / Redundancy: 3.7 % / R_merge(I) obs: 0.124 / Net I/σ(I): 13
Reflection shell	Resolution: 2.3→2.34 Å / % possible all: 100

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
PHENIX		model building
MOLREP		phasing
HKL-3000		phasing
PHENIX	(phenix.refine: 1.7_650)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.29→39.3 Å / SU ML: 0.3 / σ(F): 1.34 / Phase error: 22.53 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.217	2260	5.05 %
R_work	0.176	-	-
obs	0.178	44743	98.5 %
all	-	47003	-

Solvent computation

Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 40 Å² / k_sol: 0.33 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.7338 Å²	0 Å²	1.6836 Å²
2-	-	9.5011 Å²	-0 Å²
3-	-	-	-5.9389 Å²

Refinement step

Cycle: LAST / Resolution: 2.29→39.3 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6453	0	6	245	6704

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	6557
X-RAY DIFFRACTION	f_angle_d	1.019	8858
X-RAY DIFFRACTION	f_dihedral_angle_d	12.514	2381
X-RAY DIFFRACTION	f_chiral_restr	0.078	1037
X-RAY DIFFRACTION	f_plane_restr	0.004	1137

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 (%)
2.2876-2.3694	0.3072	214	0.2539	3695	X-RAY DIFFRACTION	87
2.3694-2.4642	0.2647	212	0.2211	4261	X-RAY DIFFRACTION	100
2.4642-2.5764	0.2508	216	0.2138	4290	X-RAY DIFFRACTION	100
2.5764-2.7122	0.2906	224	0.209	4297	X-RAY DIFFRACTION	100
2.7122-2.8821	0.268	224	0.2008	4294	X-RAY DIFFRACTION	100
2.8821-3.1045	0.2559	247	0.1999	4300	X-RAY DIFFRACTION	100
3.1045-3.4168	0.2456	236	0.193	4303	X-RAY DIFFRACTION	100
3.4168-3.9108	0.1941	236	0.1667	4304	X-RAY DIFFRACTION	100
3.9108-4.9257	0.1622	224	0.1218	4322	X-RAY DIFFRACTION	100
4.9257-39.3087	0.1816	227	0.1674	4417	X-RAY DIFFRACTION	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	0.1693	0.0214	-0.0543	0.8331	-0.1703	0.0533	0.071	0.1408	-0.0355	-0.3175	-0.1237	0.0087	0.3246	0.4601	0.0596	0.4063	-0.0304	0.0241	0.5597	-0.1239	0.2234	35.6651	-3.4685	-2.2507
2	1.4206	0.7196	0.1975	0.8317	-0.0647	0.0934	0.0171	0.1587	-0.0021	-0.2012	-0.0419	0.1921	0.1854	-0.2774	0.003	0.2954	-0.0715	-0.027	0.2597	-0.0661	0.2366	22.4503	-4.9033	9.3897
3	1.3207	1.6541	1.1668	2.7895	0.9326	1.4819	-0.1339	-0.062	0.2791	0.0231	-0.04	0.4373	0.163	-0.7639	0.1862	0.2992	-0.1002	-0.0147	0.4262	-0.0382	0.3807	14.7443	-3.1902	14.4561
4	3.187	2.7331	-2.0501	2.7725	-1.4322	2.8932	0.0231	0.3064	0.7828	0.0095	0.5748	0.6337	0.0997	-1.334	-0.5783	0.5606	-0.1902	0.2285	1.2747	-0.1819	0.7028	8.7985	-6.2993	20.379
5	0.6905	-0.4388	-0.1273	0.3409	-0.1282	0.7423	-0.0864	0.0163	0.1688	0.1157	0.113	-0.2161	0.0007	-0.0377	0.0053	0.2297	-0.0048	0.0244	0.1767	-0.0065	0.2108	25.9563	0.7989	25.2189
6	0.2852	0.2691	0.0672	0.2555	0.0683	0.0145	0.0127	-0.0571	-0.1405	0.0729	-0.0147	-0.0547	0.2537	-0.0002	0.0147	0.2621	0.0471	0.0255	0.1752	0.0323	0.1622	30.8142	0.889	32.5901
7	1.3581	0.5244	-0.5664	1.911	-0.1847	0.4304	0.28	-0.6589	0.0517	0.3118	-0.1337	0.0744	0.2449	0.2048	-0.1573	0.3797	-0.0586	0.0405	0.3456	-0.0031	0.2369	32.1352	1.8447	41.2779
8	0.6042	-0.0841	-0.2696	0.1599	0.5409	1.8254	0.1099	0.0515	-0.1722	0.0363	0.0747	-0.04	0.2715	-0.0963	-0.1712	0.2826	-0.0261	-0.0229	0.206	-0.0622	0.2773	30.9204	-0.3893	14.2088
9	0.5188	0.1307	-0.2467	0.4827	-0.0279	0.6314	0.1569	0.1776	-0.0334	-0.0678	-0.1116	0.0936	0.1863	0.0069	-0.0126	0.2054	0.0438	0.0006	0.2278	-0.0461	0.1468	32.9044	5.6124	8.9202
10	0.1533	-0.1007	0.2429	0.2622	-0.1434	0.4034	0.229	0.1241	0.0891	-0.1229	-0.2462	-0.0836	0.0607	-0.1283	0.0146	0.3104	0.0224	0.0346	0.5357	0.068	0.194	41.0155	13.1226	0.9309
11	1.0756	0.1897	0.005	0.2	0.2405	0.3433	-0.0425	0.0945	-0.1041	-0.1322	-0.1354	0.0924	-0.095	-0.1199	0.1773	0.2719	0.0253	-0.0023	0.342	-0.0402	0.2163	36.1855	3.2869	4.9836
12	0.2202	-0.1909	-0.0561	0.2374	0.0379	0.0372	-0.0072	-0.0884	-0.1065	-0.0554	-0.0153	0.1181	0.0277	-0.014	-0.0201	0.2766	0.2317	-0.0882	0.5585	-0.055	0.2839	14.5553	15.0193	6.398
13	1.5172	0.1563	-0.3077	5.0357	0.3711	0.6226	0.0784	0.175	-0.0837	-0.012	-0.1374	-0.1534	-0.2714	-0.3148	0.0107	0.334	0.1357	-0.0068	0.3799	-0.105	0.2918	9.7224	28.1576	33.181
14	0.861	-0.3498	-0.2653	0.2265	-0.2656	1.8338	0.0332	0.0708	0.1543	-0.3774	-0.0862	-0.3721	-0.5644	-0.1564	0.0413	0.2846	0.0439	0.0555	0.1938	-0.0252	0.2836	18.2837	25.4033	27.4387
15	1.7382	0.7451	0.4008	1.5952	-0.1621	1.9618	0.1785	0.0509	-0.2246	0.0927	0.1832	-0.1184	-0.2774	-0.2097	-0.3198	0.2421	0.0758	0.0134	0.2187	0.0152	0.2177	23.4354	24.5949	22.3408
16	0.2223	-0.1009	0.1316	0.1127	-0.0464	0.0969	0.0992	0.263	-0.0578	-0.0977	-0.0848	0.008	-0.0018	0.0243	-0.0147	0.4516	0.3683	-0.1058	0.6538	-0.0181	0.3016	15.9493	25.2104	8.6093
17	0.3018	0.2557	0.1851	0.8116	0.2172	0.445	0.1275	0.1379	-0.0797	-0.0215	-0.1272	0.1094	-0.0644	-0.2286	-0.0012	0.1879	0.0837	-0.0077	0.2122	-0.0178	0.1829	25.8909	17.6928	20.0822
18	0.0912	-0.0678	0.0766	0.0551	-0.0614	0.0722	-0.1387	0.0035	-0.0012	0.1087	-0.0883	0.1609	0.2639	0.0403	0.1672	0.3463	-0.0041	0.0913	0.2452	-0.0982	0.3159	13.2042	11.6838	38.5498
19	0.2662	0.0711	0.4288	2.2023	0.7124	1.1977	-0.0839	0.1905	0.0645	-0.1243	-0.1205	0.101	0.0034	-0.4006	0.2064	0.2348	-0.0042	0.0813	0.3383	-0.0685	0.2829	15.9957	10.8033	33.0853
20	1.9116	1.1227	0.9862	0.8418	0.4182	0.7823	-0.0914	-0.4856	0.7337	-0.0942	-0.1927	0.6242	0.1203	-0.7889	0.2941	0.3029	-0.1045	0.0485	0.4611	-0.2015	0.5674	1.566	13.4891	41.2458
21	0.1129	0.0641	0.1305	0.1243	0.0748	0.162	-0.0914	-0.0446	-0.0369	-0.0349	-0.1011	0.0818	0.0056	-0.1787	0.0723	0.2388	0.0029	0.0971	0.3039	-0.1127	0.2874	13.4856	16.3208	41.7436
22	0.4869	-0.5035	0.9919	1.3878	-0.7954	2.5563	0.3658	-0.5096	-0.3623	-0.0543	-0.481	-0.0247	0.0104	0.059	0.1147	0.3032	0.0656	0.0379	0.542	-0.0159	0.4669	17.4066	18.941	50.5533
23	1.668	-0.7233	1.1159	1.8559	-0.5379	1.0002	-0.0698	-0.0755	0.1141	-0.2039	-0.1255	-0.1161	-0.0445	-0.0879	0.1625	0.3327	0.0397	0.087	0.2897	-0.1132	0.3559	5.6392	29.6333	45.4426
24	0.3837	-0.3686	-0.1827	0.4465	0.2003	0.0928	-0.1766	-0.065	-0.0158	0.2257	0.1221	-0.0222	0.265	-0.0766	0.0574	0.3909	-0.0958	0.1731	0.328	-0.1705	0.331	5.5494	21.6318	51.0281
25	0.1014	0.0348	0.002	0.0332	0.0446	0.0889	0.0887	-0.0038	0.0982	0.0777	0.0387	0.1438	-0.0788	0.0266	-0.1015	0.6887	-0.1698	-0.0703	0.2096	0.0462	0.4741	42.3892	36.4453	25.4415
26	0.1973	0.0647	0.1937	0.249	-0.2576	0.6402	0.1188	-0.2054	0.0377	0.3677	-0.2815	-0.0851	-0.3366	0.1445	0.1096	0.3444	-0.1631	-0.0891	0.3376	0.0485	0.1908	52.2441	25.3384	30.9402
27	0.0291	0.0402	0.0437	0.0474	0.0528	0.0531	0.0166	-0.0664	0.041	0.0674	-0.0045	-0.0654	-0.034	0.035	-0.0048	0.3474	-0.3481	-0.1913	0.367	0.0172	0.2216	56.5883	26.8902	35.9885
28	0.0224	-0.0078	0.0183	0.0053	-0.0114	0.0122	-0.04	-0.0212	0.0616	0.0052	-0.0401	-0.0731	-0.1161	0.1672	0.0053	0.1358	-0.3086	-0.3494	0.722	0.1514	0.1049	61.2911	19.3866	32.6112
29	0.2078	-0.1099	0.0189	0.2631	0.1034	0.813	-0.1151	0.1301	0.1474	0.0065	0.086	-0.0451	-0.0445	-0.1213	0.0035	0.4033	0.0625	-0.0635	1.0734	0.4068	0.8555	66.4784	12.4845	33.2571
30	0.0455	0.1337	0.1447	0.5852	0.6222	0.6806	-0.0267	-0.0523	-0.0348	-0.1111	-0.2	-0.0975	-0.1968	-0.0537	0.0836	0.2431	-0.002	-0.0317	0.3375	0.1346	0.2025	51.5508	8.3208	32.0017
31	0.2264	0.2993	-0.0059	0.4246	0.1118	0.4378	-0.1353	0.0187	0.1326	-0.0315	-0.0531	0.1181	-0.0495	0.1489	0.0189	0.23	0.0892	0.0205	0.1846	0.1336	0.1539	45.6918	0.9888	33.1793
32	2.563	-0.9497	-0.5093	2.5456	-1.6072	1.9902	0.0131	-0.3732	-0.3653	-0.1577	0.0343	0.1785	0.0663	0.2064	-0.06	0.3256	0.1117	0.0149	0.2741	0.0798	0.2539	44.2257	-4.3054	35.3966
33	1.0179	0.4135	0.8644	0.4471	0.6438	2.2302	0.1126	0.0195	0.2122	0.2079	-0.2163	-0.07	-0.0903	0.2493	0.1395	0.2675	-0.041	-0.0051	0.2088	0.0552	0.2364	45.6824	22.0541	21.5053
34	0.85	-0.1609	0.3669	0.0924	-0.0564	0.1619	0.0633	0.0839	0.0226	0.5134	0.1233	0.2989	-0.3924	0.0244	-0.1546	0.3895	-0.0979	-0.0185	0.1928	0.0096	0.2372	41.3294	20.9287	31.2879
35	0.8858	-0.1693	-0.4114	0.4265	0.0189	0.1994	0.1849	0.3373	0.0913	-0.0981	-0.1786	0.0647	-0.1693	0.0681	-0.0508	0.3719	-0.0353	-0.0005	0.2425	0.119	0.2319	40.9822	28.8248	14.9582
36	0.2613	0.1747	-0.1655	0.4691	-0.1235	0.381	-0.1361	0.0059	-0.0959	0.0424	-0.0471	-0.0201	-0.2761	0.4497	0.0657	0.2806	-0.1278	0.0099	0.3922	0.0996	0.2633	51.7018	24.2371	17.6011
37	0.3205	-0.8768	-0.0991	3.0033	1.6183	3.0341	0.2697	-0.7741	0.2611	0.0361	-0.3086	-0.5981	-0.013	0.9816	0.0521	0.2732	0.0523	0.0172	0.5754	0.0095	0.3694	68.8904	-7.7434	8.2532
38	2.3009	-0.2348	-0.9988	0.8564	-0.2231	0.5695	-0.0557	0.4046	0.2173	-0.2559	-0.155	-0.0696	-0.0268	-0.1908	0.1925	0.2526	0.0846	0.0136	0.4486	0.0494	0.2355	59.2085	-3.1058	8.2155
39	4.6416	1.9733	-0.0488	1.5586	-0.1909	0.0408	-0.0824	-0.2682	0.2273	-0.0345	0.6725	-0.1033	0.399	0.091	-0.5889	0.4306	0.0513	0.0641	1.0387	-0.0428	0.2882	56.3458	-2.2996	0.2667
40	0.1496	-0.0183	0.0229	0.0262	0.0179	0.0223	0.0734	0.0632	0.1104	-0.0746	-0.0588	-0.0926	-0.0311	0.0371	0.0366	0.134	0.0701	0.0399	0.3839	0.1185	0.2319	56.795	9.6334	8.6757
41	0.4753	-0.266	-0.4283	0.3432	0.3037	0.4055	0.077	0.322	0.1438	0.0066	-0.3263	-0.2102	-0.051	0.2558	0.2017	0.18	-0.0195	-0.0219	0.3817	0.1376	0.2472	54.215	12.7745	11.7324
42	1.1483	-0.7551	0.4074	0.588	-0.2154	0.4572	-0.1618	0.0473	-0.1481	0.0125	0.004	0.1153	0.0315	-0.0116	0.1369	0.2112	0.0463	0.0322	0.2019	0.0476	0.2112	55.0844	-4.7641	20.261
43	0.0686	-0.0942	0.0099	0.142	-0.0276	0.0152	0.0013	0.043	0.0172	0.0375	0.0596	-0.0483	-0.0037	-0.0239	-0.0123	-0.0328	0.0779	-0.1389	0.5732	0.1658	0.2194	65.0572	-0.3334	30.5856
44	2.2036	0.3131	0.4476	0.7771	-0.7545	1.3701	0.0209	0.0065	-0.1228	0.1592	0.1025	-0.0008	-0.211	-0.0742	-0.1332	0.3528	0.1477	0.0606	0.4022	0.1071	0.3359	56.5715	-5.4627	20.5127
45	4.8062	2.0901	3.4647	3.1103	3.0244	3.7541	-0.2679	0.5145	-0.4778	0.0329	0.5279	-0.0842	-0.1093	0.6956	-0.2839	0.3155	0.1694	-0.0232	0.7296	0.016	0.3983	76.4967	-9.5015	23.1631
46	0.6497	0.9714	-0.1496	1.6594	-0.0059	1.2579	-0.1677	-0.0398	0.1055	0.1191	0.2011	0.2095	0.1852	-0.1145	-0.0641	0.2476	0.0934	0.0217	0.3884	0.1552	0.2587	63.3842	-10.889	30.2537
47	0.289	0.1851	-0.4431	0.5324	-0.1155	0.771	0.2231	0.1972	0.1034	-0.108	0.0009	0.2542	0.1629	-0.0457	-0.2833	0.3478	0.1237	-0.0072	0.4306	-0.0502	0.4684	66.3555	-18.4007	16.0033
48	2.5501	-1.9197	-1.566	1.7779	1.3734	1.6167	-0.3802	-0.1467	-0.9368	0.1853	-0.2439	0.4126	0.5825	0.1395	0.5294	0.6371	0.2098	-0.0338	0.4048	0.034	0.6131	69.9778	-22.9013	20.448

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 1:9)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 10:56)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 57:81)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 82:93)
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 94:108)
6	X-RAY DIFFRACTION	6	(CHAIN A AND RESID 109:128)
7	X-RAY DIFFRACTION	7	(CHAIN A AND RESID 129:143)
8	X-RAY DIFFRACTION	8	(CHAIN A AND RESID 144:158)
9	X-RAY DIFFRACTION	9	(CHAIN A AND RESID 159:190)
10	X-RAY DIFFRACTION	10	(CHAIN A AND RESID 191:202)
11	X-RAY DIFFRACTION	11	(CHAIN A AND RESID 203:217)
12	X-RAY DIFFRACTION	12	(CHAIN A AND RESID 218:230)
13	X-RAY DIFFRACTION	13	(CHAIN B AND RESID 1:13)
14	X-RAY DIFFRACTION	14	(CHAIN B AND RESID 14:32)
15	X-RAY DIFFRACTION	15	(CHAIN B AND RESID 33:49)
16	X-RAY DIFFRACTION	16	(CHAIN B AND RESID 50:58)
17	X-RAY DIFFRACTION	17	(CHAIN B AND RESID 59:96)
18	X-RAY DIFFRACTION	18	(CHAIN B AND RESID 97:112)
19	X-RAY DIFFRACTION	19	(CHAIN B AND RESID 113:140)
20	X-RAY DIFFRACTION	20	(CHAIN B AND RESID 141:152)
21	X-RAY DIFFRACTION	21	(CHAIN B AND RESID 153:176)
22	X-RAY DIFFRACTION	22	(CHAIN B AND RESID 177:182)
23	X-RAY DIFFRACTION	23	(CHAIN B AND RESID 183:192)
24	X-RAY DIFFRACTION	24	(CHAIN B AND RESID 193:207)
25	X-RAY DIFFRACTION	25	(CHAIN C AND RESID 1:7)
26	X-RAY DIFFRACTION	26	(CHAIN C AND RESID 8:34)
27	X-RAY DIFFRACTION	27	(CHAIN C AND RESID 35:50)
28	X-RAY DIFFRACTION	28	(CHAIN C AND RESID 51:76)
29	X-RAY DIFFRACTION	29	(CHAIN C AND RESID 77:92)
30	X-RAY DIFFRACTION	30	(CHAIN C AND RESID 93:108)
31	X-RAY DIFFRACTION	31	(CHAIN C AND RESID 109:128)
32	X-RAY DIFFRACTION	32	(CHAIN C AND RESID 129:147)
33	X-RAY DIFFRACTION	33	(CHAIN C AND RESID 148:179)
34	X-RAY DIFFRACTION	34	(CHAIN C AND RESID 180:185)
35	X-RAY DIFFRACTION	35	(CHAIN C AND RESID 186:201)
36	X-RAY DIFFRACTION	36	(CHAIN C AND RESID 202:230)
37	X-RAY DIFFRACTION	37	(CHAIN D AND RESID 1:9)
38	X-RAY DIFFRACTION	38	(CHAIN D AND RESID 10:32)
39	X-RAY DIFFRACTION	39	(CHAIN D AND RESID 33:38)
40	X-RAY DIFFRACTION	40	(CHAIN D AND RESID 39:57)
41	X-RAY DIFFRACTION	41	(CHAIN D AND RESID 58:83)
42	X-RAY DIFFRACTION	42	(CHAIN D AND RESID 84:107)
43	X-RAY DIFFRACTION	43	(CHAIN D AND RESID 108:122)
44	X-RAY DIFFRACTION	44	(CHAIN D AND RESID 123:139)
45	X-RAY DIFFRACTION	45	(CHAIN D AND RESID 140:150)
46	X-RAY DIFFRACTION	46	(CHAIN D AND RESID 151:163)
47	X-RAY DIFFRACTION	47	(CHAIN D AND RESID 164:194)
48	X-RAY DIFFRACTION	48	(CHAIN D AND RESID 195:207)

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