PDB-3te2: Crystal structure of HSC K16S

ID or keywords:

Entry

Database: PDB / ID: 3te2

Title

Crystal structure of HSC K16S

Components

formate/nitrite transporter

Keywords

MEMBRANE PROTEIN

Function / homology

Function and homology information

formate transmembrane transporter activity / membrane / metal ion binding
Similarity search - Function

Biological species

Clostridium difficile (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.3 Å

Authors

Czyzewski, B.K. / Wang, D.-N.

Citation

Journal: Nature / Year: 2012
Title: Identification and characterization of a bacterial hydrosulphide ion channel.
Authors: Czyzewski, B.K. / Wang, D.N.

History

Deposition	Aug 11, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 7, 2012	Provider: repository / Type: Initial release
Revision 1.1	Apr 4, 2012	Group: Database references
Revision 1.2	Jan 24, 2018	Group: Structure summary / Category: audit_author / Item: _audit_author.name
Revision 1.3	Jul 29, 2020	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_ref_seq_dif / struct_site / struct_site_gen Item: _chem_comp.mon_nstd_flag / _chem_comp.name ..._chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_ref_seq_dif.details Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.4	Sep 13, 2023	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3te2.cif.gz	497.3 KB	Display	PDBx/mmCIF format
PDB format	pdb3te2.ent.gz	415.4 KB	Display	PDB format
PDBx/mmJSON format	3te2.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	3te2_validation.pdf.gz	2 MB	Display	wwPDB validaton report
Full document	3te2_full_validation.pdf.gz	2.1 MB	Display
Data in XML	3te2_validation.xml.gz	51.6 KB	Display
Data in CIF	3te2_validation.cif.gz	69.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/te/3te2 ftp://data.pdbj.org/pub/pdb/validation_reports/te/3te2	HTTPS FTP

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Related structure data

Related structure data	3tdoC 3tdpC 3tdrC 3tdsC 3tdxC 3te0C 3te1C 3klyS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	3tdx-d 3tds-d 3te1-d 3te0-d 3tdo-d 3tdr-2 3tdr-1 3tdp-d 4fc4-1 3kcu-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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#173 - May 2014 Aquaporin similarity (1)

Deposited unit

A: formate/nitrite transporter

B: formate/nitrite transporter

C: formate/nitrite transporter

D: formate/nitrite transporter

E: formate/nitrite transporter

hetero molecules

144 kDa, 5 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)	98.689, 118.704, 150.672
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein

formate/nitrite transporter

Mass: 28225.340 Da / Num. of mol.: 5 / Mutation: K16S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Clostridium difficile (bacteria) / Strain: 630 / Gene: CD630_22300, Putative formate/nitrite transporter / Plasmid: pBad / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q186B7

#2: Chemical

ChemComp-PG4 / TETRAETHYLENE GLYCOL

Mass: 194.226 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM

#3: Sugar

ChemComp-BOG / octyl beta-D-glucopyranoside / Beta-Octylglucoside / octyl beta-D-glucoside / octyl D-glucoside / octyl glucoside

Type: D-saccharide / Mass: 292.369 Da / Num. of mol.: 7
Source method: isolated from a genetically manipulated source
Formula: C₁₄H₂₈O₆ / Comment: detergent*YM

#4: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 335 / 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: 3.13 Å³/Da / Density % sol: 60.66 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion / pH: 9 / Details: PEG 400, pH 9.0, VAPOR DIFFUSION, temperature 298K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

NSLS

/ Beamline: X25 / Wavelength: 0.975 Å

Detector

Type: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 28, 2010

Radiation

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

Radiation wavelength

Wavelength: 0.975 Å / Relative weight: 1

Reflection

Resolution: 2.3→50 Å / Num. obs: 79396 / % possible obs: 99.9 % / Redundancy: 7.1 % / R_merge(I) obs: 0.133 / Net I/σ(I): 8.2

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Diffraction-ID	% possible all
2.3-2.34	5.9	0.804	1	99.9
2.34-2.38	7	0.726	1	100
2.38-2.43	7.3	0.62	1	100
2.43-2.48	7.3	0.583	1	100
2.48-2.53	7.3	0.525	1	100
2.53-2.59	7.3	0.457	1	100
2.59-2.66	7.3	0.414	1	100
2.66-2.73	7.3	0.359	1	100
2.73-2.81	7.3	0.308	1	100
2.81-2.9	7.3	0.274	1	100
2.9-3	7.3	0.233	1	100
3-3.12	7.3	0.202	1	100
3.12-3.26	7.3	0.168	1	100
3.26-3.44	7.3	0.136	1	100
3.44-3.65	7.2	0.113	1	100
3.65-3.93	7	0.094	1	100
3.93-4.33	6.8	0.078	1	99.9
4.33-4.95	6.8	0.07	1	100
4.95-6.24	7	0.073	1	100
6.24-50	6.3	0.055	1	97.8

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
PHASER		phasing
PHENIX	1.7.1_743	refinement
PDB_EXTRACT	3.1	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3KLY

3kly

Resolution: 2.3→32.14 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.62 / σ(F): 1.33 / Phase error: 22.18 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.23	3976	5.02 %
R_work	0.185	-	-
obs	0.187	79241	99.8 %

Solvent computation

Shrinkage radii: 0.53 Å / VDW probe radii: 0.7 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 53.74 Å² / k_sol: 0.34 e/Å³

Displacement parameters

B_iso mean: 45.29 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-5.0207 Å²	-0 Å²	0 Å²
2-	-	-1.6095 Å²	-0 Å²
3-	-	-	6.6302 Å²

Refinement step

Cycle: LAST / Resolution: 2.3→32.14 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9543	0	205	335	10083

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	9925
X-RAY DIFFRACTION	f_angle_d	0.959	13413
X-RAY DIFFRACTION	f_dihedral_angle_d	13.888	3617
X-RAY DIFFRACTION	f_chiral_restr	0.186	1695
X-RAY DIFFRACTION	f_plane_restr	0.003	1586

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 (%)
2.2975-2.3255	0.3265	127	0.2607	2599	X-RAY DIFFRACTION	98
2.3255-2.3549	0.301	143	0.2376	2649	X-RAY DIFFRACTION	100
2.3549-2.3859	0.267	136	0.2199	2682	X-RAY DIFFRACTION	100
2.3859-2.4185	0.2414	141	0.2005	2673	X-RAY DIFFRACTION	100
2.4185-2.4531	0.2833	137	0.1895	2666	X-RAY DIFFRACTION	100
2.4531-2.4897	0.2361	136	0.2012	2653	X-RAY DIFFRACTION	100
2.4897-2.5286	0.2684	154	0.1975	2671	X-RAY DIFFRACTION	100
2.5286-2.57	0.2473	137	0.1742	2656	X-RAY DIFFRACTION	100
2.57-2.6143	0.2242	116	0.1886	2684	X-RAY DIFFRACTION	100
2.6143-2.6618	0.248	167	0.1853	2642	X-RAY DIFFRACTION	100
2.6618-2.713	0.2393	124	0.1856	2659	X-RAY DIFFRACTION	100
2.713-2.7684	0.2649	154	0.1904	2672	X-RAY DIFFRACTION	100
2.7684-2.8285	0.2855	140	0.1905	2666	X-RAY DIFFRACTION	100
2.8285-2.8943	0.2426	150	0.1831	2682	X-RAY DIFFRACTION	100
2.8943-2.9666	0.2813	137	0.1901	2674	X-RAY DIFFRACTION	100
2.9666-3.0467	0.2415	142	0.1939	2671	X-RAY DIFFRACTION	100
3.0467-3.1363	0.2169	125	0.1851	2691	X-RAY DIFFRACTION	100
3.1363-3.2375	0.2474	137	0.1877	2673	X-RAY DIFFRACTION	100
3.2375-3.3531	0.222	145	0.1779	2713	X-RAY DIFFRACTION	100
3.3531-3.4872	0.221	151	0.178	2680	X-RAY DIFFRACTION	100
3.4872-3.6457	0.2072	149	0.1789	2691	X-RAY DIFFRACTION	100
3.6457-3.8376	0.2367	144	0.1744	2708	X-RAY DIFFRACTION	100
3.8376-4.0776	0.1786	150	0.1683	2701	X-RAY DIFFRACTION	100
4.0776-4.3917	0.1905	135	0.1563	2722	X-RAY DIFFRACTION	100
4.3917-4.8323	0.2012	160	0.1677	2708	X-RAY DIFFRACTION	100
4.8323-5.5285	0.2146	156	0.1809	2748	X-RAY DIFFRACTION	100
5.5285-6.9537	0.2783	145	0.2018	2776	X-RAY DIFFRACTION	100
6.9537-32.1424	0.2136	138	0.1954	2855	X-RAY DIFFRACTION	98

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	0.7039	0.2451	-0.0518	3.7583	1.277	1.4287	0.0225	0.1229	-0.1387	-0.317	0.0138	-0.5257	0.2824	0.1926	0.0869	0.5546	-0.0359	0.2629	0.4131	-0.0638	0.3353	26.7012	25.2048	-10.081
2	0.9799	-0.0391	-0.2272	1.8127	0.4681	1.2363	-0.0284	0.0653	0.019	-0.1446	-0.0192	0.2344	-0.0333	-0.055	0.0354	0.1459	-0.0286	-0.0097	0.2076	-0.043	0.1997	9.0803	18.8398	6.8597
3	1.0295	0.1276	-0.4923	1.1371	-0.3743	1.0072	0.071	0.2721	-0.0896	-0.5257	-0.0385	-0.0725	-0.2242	0.1217	0.0325	0.4324	-0.0736	-0.0015	0.3324	-0.0993	0.1347	13.4259	17.7903	-8.9135
4	2.0921	-1.4519	1.3044	2.3302	-1.0259	2.7102	-0.0625	-0.1277	-0.0875	-0.1839	0.1198	0.7094	0.0368	-0.5962	0.0771	0.1906	-0.0571	-0.1076	0.3309	-0.0638	0.4598	-6.5303	16.4272	6.8444
5	0.4304	0.2678	0.4293	1.3678	0.4852	0.7708	-0.0156	0.2149	-0.0522	-0.4741	0.0168	0.1114	-0.0904	0.0597	-0.0072	0.1929	-0.0138	-0.0486	0.2437	-0.0171	0.1564	9.3199	26.7019	1.2563
6	4.047	-0.4121	1.0152	0.37	-0.3485	1.1478	-0.1325	-0.1817	-0.1251	-0.0486	0.0813	0.181	-0.0192	-0.1626	-0.3604	0.1232	-0.022	-0.0498	0.4033	-0.0873	0.5119	-9.1291	9.6249	2.882
7	1.5722	1.1021	0.0087	1.4059	0.0501	0.5915	-0.0412	0.3441	-0.0864	-0.2042	0.127	0.204	-0.0149	-0.0161	0.2515	0.381	-0.0389	-0.2606	0.2928	-0.0299	0.2413	1.4405	22.4243	-8.9232
8	2.6563	-0.9773	0.065	4.9062	-0.057	5.6555	0.0224	0.4575	0.0201	-0.5603	0.2136	-0.2911	-0.0803	0.3135	-0.1904	0.6351	-0.0984	0.0947	0.3771	-0.0054	0.1919	20.1819	36.9433	-12.7375
9	1.8205	0.0448	1.5277	1.2347	-0.1395	6.0685	-0.1336	0.1732	-0.0824	-0.3084	0.2663	-0.1523	0.2518	0.2527	0.0165	0.2615	-0.0589	0.1716	0.3029	-0.031	0.266	32.0986	51.8232	1.6379
10	1.3538	0.4813	-0.2764	1.8562	-0.0032	1.8269	-0.0251	0.0935	0.1515	-0.2066	-0.0443	0.3446	-0.116	-0.1943	0.0035	0.1897	0.0263	-0.0558	0.2106	-0.0079	0.2115	9.6319	41.6147	6.2244
11	1.3147	-1.0712	-0.1227	0.892	-0.0029	2.1016	0.1096	0.076	0.1154	-0.419	0.1311	-0.0724	-0.2895	-0.0686	-0.2808	0.3127	-0.0126	0.0727	0.2598	0.0197	0.2662	26.5457	57.8696	2.6914
12	2.6656	1.1394	0.2376	1.7845	0.503	0.7387	-0.0232	0.5944	0.1645	-0.5614	0.1232	0.2026	-0.038	-0.109	-0.0796	0.3885	0.0324	-0.1223	0.216	0.0728	0.1941	12.0519	50.9014	-4.7294
13	0.8656	-0.8495	-0.3034	1.1055	-0.0494	0.5483	0.0249	0.0135	0.0047	-0.2119	0.0375	0.5639	0.0397	-0.17	0.0047	0.1839	0.089	-0.1804	0.3301	-0.0367	0.6004	-5.2293	46.7521	7.3314
14	0.7971	0.1499	0.2015	1.4531	0.1097	0.43	0.025	0.1008	0.1467	-0.3148	-0.051	0.0617	-0.0708	0.0572	-0.0289	0.2166	0.017	-0.0173	0.2122	-0.0175	0.2103	13.9519	48.8742	10.9384
15	2.5949	0.5369	0.6761	0.1544	0.3093	0.8418	-0.0613	-0.0026	0.1347	-0.0963	-0.0173	0.2176	-0.1073	-0.1975	0.0674	0.3951	0.0971	-0.287	0.5953	-0.0402	0.9202	-8.7269	49.2554	0.3836
16	3.4389	0.1019	0.3003	1.22	-0.1795	0.7494	0.214	0.1131	0.3466	-0.3439	-0.2107	0.1583	-0.1779	-0.2659	0.054	0.3659	0.0968	-0.0893	0.2481	0.0456	0.3753	8.1162	59.4287	4.6573
17	2.751	0.9643	0.1907	4.6634	-0.5623	4.9046	0.2511	0.2188	0.0978	-0.072	0.0071	-0.4798	-0.1952	0.2557	-0.1125	0.2442	-0.0523	0.0806	0.2465	-0.059	0.3363	31.1909	60.5284	12.349
18	1.0194	0.2261	0.7842	0.4477	0.513	1.2679	-0.1922	0.1737	0.4224	0.1721	-0.0122	-0.2687	-0.3088	0.2101	-0.7021	0.3485	-0.0266	-0.4696	0.3807	0.0292	0.6628	44.1208	19.1625	33.9453
19	0.4659	0.1537	0.2054	0.9596	0.4466	0.549	0.0726	-0.4204	-0.145	0.8639	0.0873	-0.528	0.2545	0.2406	0.1315	0.5048	0.0062	-0.4114	0.2515	0.0241	-0.041	28.2814	27.5255	42.1175
20	0.9765	0.0511	0.0864	0.7039	-0.5642	0.5618	0.0893	-0.4955	0.0503	0.3136	0.0948	0.0926	-0.0071	-0.0002	0.0322	0.7946	-0.1477	0.1326	0.4528	-0.0175	0.1363	11.3516	30.2441	50.4395
21	0.9506	-0.69	0.2194	0.7282	-0.3112	1.4549	0.0216	-0.2733	-0.1995	0.5739	-0.058	-0.3166	0.3073	0.2184	0.0451	0.3751	-0.029	-0.096	0.2299	0.0173	0.2027	24.8674	19.271	33.9428
22	1.355	-0.1679	0.7472	3.9086	0.2592	1.7425	-0.1376	-0.638	0.1367	0.6391	0.062	0.2891	-0.2357	-0.1336	-0.1601	0.8948	-0.03	-0.0483	0.5173	-0.0245	0.2223	18.7323	28.5549	51.6451
23	0.5602	-0.0727	-0.4219	0.6043	0.2336	0.9076	0.0164	-0.3402	-0.1232	0.5263	0.048	-0.1073	0.0348	0.0994	-0.1872	0.7513	0.0542	-0.3082	0.3869	0.1187	0.2905	29.1192	13.853	44.6445
24	6.1742	-2.066	2.9329	0.7594	-0.5533	4.0872	0.0026	0.1047	0.222	-0.0197	-0.0689	-0.1415	-0.042	-0.0255	0.1666	0.4213	-0.0298	-0.2933	0.6019	0.1739	0.8866	45.2365	-0.5825	31.2036
25	1.7969	-1.8734	1.9785	3.2395	-3.0692	5.3747	-0.1841	0.0843	0.061	0.1876	-0.0934	-0.7229	-0.1105	0.5962	0.1959	0.1955	0.0699	0.0167	0.3263	-0.0412	0.5658	33.736	5.157	10.0632
26	1.8523	-0.144	0.2067	1.9984	0.2049	1.9066	0.123	-0.0178	-0.0598	0.4693	-0.0827	0.0639	0.2359	-0.141	-0.0688	0.2471	-0.0542	0.0148	0.1782	0.0197	0.1895	16.9864	12.2231	27.1476
27	1.3754	0.3592	0.2302	1.8861	-1.1138	0.8248	-0.033	0.1324	-0.404	-0.0402	0.0371	-0.3153	0.3155	0.1573	-0.0234	0.2411	0.0468	0.0012	0.2531	-0.0267	0.4227	27.3793	-0.0978	9.7677
28	2.051	0.549	-0.3632	0.6297	0.7687	2.5236	0.0585	-0.248	-0.5306	0.5837	-0.0589	-0.2916	0.0158	0.2141	-0.129	0.483	0.0208	-0.0575	0.1991	0.1038	0.358	22.9489	-1.0706	26.8988
29	0.9195	0.3892	0.0039	1.097	0.0702	0.7275	0.0746	-0.213	-0.1018	0.3682	-0.1475	0.1391	-0.1256	0.0104	0.1977	0.5526	-0.1538	0.2352	0.2428	0.0116	0.3424	3.9081	6.2041	33.4539
30	0.7931	0.2281	-0.2576	1.4924	0.0499	1.1095	0.3357	-0.0946	-0.2664	0.3857	-0.2055	-0.1734	0.027	0.1414	0.0099	0.1341	-0.0132	0.0387	0.1386	-0.0228	0.2173	14.2702	6.0739	12.9276
31	0.1807	0.1214	0.4913	1.8869	0.4306	1.3349	-0.0184	-0.1441	0.0712	0.1006	0.0663	-0.1975	0.0579	0.244	-0.053	0.1489	0.012	0.0239	0.2138	-0.0095	0.2002	19.2138	18.4717	15.5829
32	1.8236	-0.1273	0.0182	0.5085	0.6223	1.2802	0.0092	-0.1354	-0.2472	0.7088	-0.1547	0.0092	0.093	-0.0723	-0.0422	0.4321	-0.039	0.0399	0.2302	0.0587	0.2331	11.9009	3.1195	27.8639
33	2.0539	0.2486	1.245	2.4487	2.7849	3.6245	0.1332	-0.2535	0.1858	0.3161	-0.0125	0.4951	-0.2626	-0.1967	-0.0556	0.9042	-0.1822	0.2293	0.4634	0.1523	0.6066	4.1226	-0.559	38.4835
34	3.9314	1.5353	-2.7356	2.915	-1.7741	2.9642	0.0118	0.0465	-0.5234	0.3355	-0.1496	0.1049	0.0545	-0.0555	0.1089	0.3293	-0.0072	0.0848	0.195	-0.0103	0.3932	12.2705	-3.1892	18.8783
35	1.9744	-0.9294	2.2652	3.8488	-0.3578	2.894	-0.0303	0.6242	-0.3434	-0.5306	-0.0541	-0.6716	0.4189	0.5851	0.329	0.3308	0.0001	0.1195	0.3609	-0.1018	0.3346	24.8987	4.3495	-0.2839
36	0.7412	0.1592	0.2325	2.0549	0.0381	0.9289	0.0141	-0.1308	0.1192	0.2727	-0.0035	-0.275	-0.0375	0.0724	-0.0466	0.1946	-0.0002	-0.03	0.1637	-0.0708	0.2117	24.6692	49.1762	27.4793
37	0.3488	0.4414	-0.1581	0.7103	0.0657	0.4839	0.0126	-0.1867	0.1635	0.2863	0.0422	-0.3613	-0.1059	0.1537	0.0577	0.2231	0.0055	-0.0688	0.245	-0.136	0.3837	30.111	55.1126	30.0169
38	1.0357	0.5404	0.6962	1.1236	0.2174	5.5198	0.0856	-0.1094	0.1502	0.2658	-0.0805	0.4181	0.1663	-0.4292	0.0226	0.2696	-0.0053	0.1467	0.298	-0.128	0.4027	5.6817	55.1832	34.112
39	0.5707	0.2098	0.2188	0.9464	0.1413	1.2208	0.0648	-0.093	0.0443	0.3997	-0.0471	-0.3653	0.1415	0.1029	-0.0162	0.218	-0.0326	-0.0456	0.2414	-0.0701	0.2109	22.8144	45.5273	33.6656
40	1.2732	0.0534	0.2574	0.2029	-0.3105	0.5674	0.0418	0.0723	0.0247	0.0109	-0.0668	0.0931	-0.1487	-0.3339	0.3476	0.4679	0.2397	0.2363	0.6267	-0.1317	0.732	4.7373	63.3835	35.2891
41	2.501	-0.9831	-0.6185	0.9361	-0.276	0.6495	0.2362	-0.2616	0.1542	0.3384	0.0082	-0.1375	-0.0405	0.07	0.2824	0.4773	-0.0823	-0.0421	0.3361	-0.209	0.258	22.6074	56.4266	41.765
42	2.3554	1.0725	0.8717	1.3819	0.485	2.8375	0.0389	0.0522	-0.1641	0.1796	0.1342	-0.4523	0.1475	0.6204	0.062	0.4234	0.0623	-0.3755	0.4143	-0.0854	0.4988	41.8529	41.5924	40.8779

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq 0:23)
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 24:82)
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 83:129)
4	X-RAY DIFFRACTION	4	chain 'A' and (resseq 130:152)
5	X-RAY DIFFRACTION	5	chain 'A' and (resseq 153:214)
6	X-RAY DIFFRACTION	6	chain 'A' and (resseq 215:222)
7	X-RAY DIFFRACTION	7	chain 'A' and (resseq 223:242)
8	X-RAY DIFFRACTION	8	chain 'A' and (resseq 243:256)
9	X-RAY DIFFRACTION	9	chain 'B' and (resseq 0:23)
10	X-RAY DIFFRACTION	10	chain 'B' and (resseq 24:82)
11	X-RAY DIFFRACTION	11	chain 'B' and (resseq 83:100)
12	X-RAY DIFFRACTION	12	chain 'B' and (resseq 101:129)
13	X-RAY DIFFRACTION	13	chain 'B' and (resseq 130:152)
14	X-RAY DIFFRACTION	14	chain 'B' and (resseq 153:214)
15	X-RAY DIFFRACTION	15	chain 'B' and (resseq 215:222)
16	X-RAY DIFFRACTION	16	chain 'B' and (resseq 223:242)
17	X-RAY DIFFRACTION	17	chain 'B' and (resseq 243:256)
18	X-RAY DIFFRACTION	18	chain 'C' and (resseq 0:23)
19	X-RAY DIFFRACTION	19	chain 'C' and (resseq 24:129)
20	X-RAY DIFFRACTION	20	chain 'C' and (resseq 130:152)
21	X-RAY DIFFRACTION	21	chain 'C' and (resseq 153:197)
22	X-RAY DIFFRACTION	22	chain 'C' and (resseq 198:222)
23	X-RAY DIFFRACTION	23	chain 'C' and (resseq 223:253)
24	X-RAY DIFFRACTION	24	chain 'C' and (resseq 254:265)
25	X-RAY DIFFRACTION	25	chain 'D' and (resseq 0:23)
26	X-RAY DIFFRACTION	26	chain 'D' and (resseq 24:82)
27	X-RAY DIFFRACTION	27	chain 'D' and (resseq 83:100)
28	X-RAY DIFFRACTION	28	chain 'D' and (resseq 101:129)
29	X-RAY DIFFRACTION	29	chain 'D' and (resseq 130:152)
30	X-RAY DIFFRACTION	30	chain 'D' and (resseq 153:175)
31	X-RAY DIFFRACTION	31	chain 'D' and (resseq 176:197)
32	X-RAY DIFFRACTION	32	chain 'D' and (resseq 198:214)
33	X-RAY DIFFRACTION	33	chain 'D' and (resseq 215:222)
34	X-RAY DIFFRACTION	34	chain 'D' and (resseq 223:243)
35	X-RAY DIFFRACTION	35	chain 'D' and (resseq 244:256)
36	X-RAY DIFFRACTION	36	chain 'E' and (resseq 0:69)
37	X-RAY DIFFRACTION	37	chain 'E' and (resseq 70:129)
38	X-RAY DIFFRACTION	38	chain 'E' and (resseq 130:152)
39	X-RAY DIFFRACTION	39	chain 'E' and (resseq 153:214)
40	X-RAY DIFFRACTION	40	chain 'E' and (resseq 215:222)
41	X-RAY DIFFRACTION	41	chain 'E' and (resseq 223:242)
42	X-RAY DIFFRACTION	42	chain 'E' and (resseq 243:256)

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