PDB-3tdr: Crystal structure of HSC at pH 7.5

ID or keywords:

Entry

Database: PDB / ID: 3tdr

Title

Crystal structure of HSC at pH 7.5

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 / Resolution: 3.2 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	Feb 28, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / 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_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	3tdr.cif.gz	945 KB	Display	PDBx/mmCIF format
PDB format	pdb3tdr.ent.gz	802 KB	Display	PDB format
PDBx/mmJSON format	3tdr.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	3tdr_validation.pdf.gz	545.6 KB	Display	wwPDB validaton report
Full document	3tdr_full_validation.pdf.gz	661.9 KB	Display
Data in XML	3tdr_validation.xml.gz	96.3 KB	Display
Data in CIF	3tdr_validation.cif.gz	129.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/td/3tdr ftp://data.pdbj.org/pub/pdb/validation_reports/td/3tdr	HTTPS FTP

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Related structure data

Related structure data	3tdoC 3tdpC 3tdsC 3tdxC 3te0C 3te1C 3te2C C: citing same article (ref.)
Similar structure data	3te1-d 3tds-d 3tdx-d 3te0-d 4fc4-1 3kcu-d 3tdo-d 3te2-d 3tdp-d 4fc4-2 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	#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

F: formate/nitrite transporter

G: formate/nitrite transporter

H: formate/nitrite transporter

I: formate/nitrite transporter

J: formate/nitrite transporter

hetero molecules

283 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: formate/nitrite transporter

B: formate/nitrite transporter

C: formate/nitrite transporter

D: formate/nitrite transporter

E: formate/nitrite transporter

defined by author&software
141 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

F: formate/nitrite transporter

G: formate/nitrite transporter

H: formate/nitrite transporter

I: formate/nitrite transporter

J: formate/nitrite transporter

hetero molecules

defined by author&software
142 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	95.886, 101.612, 168.357
Angle α, β, γ (deg.)	90.00, 90.16, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	formate/nitrite transporter Mass: 28267.441 Da / Num. of mol.: 10 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.: 1 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 14 / 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: 2.9 Å³/Da / Density % sol: 57.61 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion / pH: 7.5 / Details: PEG 400, pH 7.5, 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

Radiation

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

Radiation wavelength

Wavelength: 0.975 Å / Relative weight: 1

Reflection

Resolution: 3.2→50 Å / Num. obs: 53087 / % possible obs: 98.8 % / Redundancy: 3.4 % / R_merge(I) obs: 0.061 / Net I/σ(I): 12.4

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Diffraction-ID	% possible all
3.2-3.26	3.1	0.563	1	97.2
3.26-3.31	3.2	0.512	1	97.6
3.31-3.38	3.2	0.407	1	97.1
3.38-3.45	3.2	0.347	1	98
3.45-3.52	3.2	0.286	1	98.3
3.52-3.6	3.2	0.223	1	98.2
3.6-3.69	3.2	0.179	1	98.6
3.69-3.79	3.3	0.148	1	98.7
3.79-3.91	3.3	0.124	1	98.8
3.91-4.03	3.4	0.097	1	99.3
4.03-4.18	3.4	0.079	1	99.4
4.18-4.34	3.5	0.061	1	99.5
4.34-4.54	3.5	0.058	1	99.8
4.54-4.78	3.6	0.051	1	100
4.78-5.08	3.7	0.047	1	100
5.08-5.47	3.7	0.052	1	99.7
5.47-6.02	3.7	0.056	1	99.6
6.02-6.89	3.6	0.048	1	99.6
6.89-8.67	3.4	0.027	1	99.1
8.67-50	3.6	0.022	1	98.1

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.2→48.38 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.93 / σ(F): 1.35 / Phase error: 28.77 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.279	2685	5.06 %
R_work	0.187	-	-
obs	0.191	53025	98.5 %

Solvent computation

Shrinkage radii: 0.38 Å / VDW probe radii: 0.7 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 74.46 Å² / k_sol: 0.3 e/Å³

Displacement parameters

B_iso mean: 102.17 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.8911 Å²	-0 Å²	-8.4247 Å²
2-	-	-18.5617 Å²	-0 Å²
3-	-	-	5.9774 Å²

Refinement step

Cycle: LAST / Resolution: 3.2→48.38 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18900	0	13	14	18927

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	19314
X-RAY DIFFRACTION	f_angle_d	1.157	26166
X-RAY DIFFRACTION	f_dihedral_angle_d	16.364	6711
X-RAY DIFFRACTION	f_chiral_restr	0.074	3302
X-RAY DIFFRACTION	f_plane_restr	0.003	3131

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 (%)
3.1958-3.2539	0.3303	111	0.2188	2461	X-RAY DIFFRACTION	93
3.2539-3.3164	0.3374	136	0.2303	2651	X-RAY DIFFRACTION	98
3.3164-3.3841	0.3274	124	0.2214	2587	X-RAY DIFFRACTION	97
3.3841-3.4577	0.3319	145	0.2122	2611	X-RAY DIFFRACTION	98
3.4577-3.5381	0.2764	123	0.1895	2621	X-RAY DIFFRACTION	98
3.5381-3.6265	0.2871	133	0.1845	2650	X-RAY DIFFRACTION	98
3.6265-3.7246	0.266	142	0.1715	2637	X-RAY DIFFRACTION	99
3.7246-3.8341	0.2864	160	0.1747	2645	X-RAY DIFFRACTION	99
3.8341-3.9578	0.2563	132	0.16	2652	X-RAY DIFFRACTION	99
3.9578-4.0992	0.2368	148	0.1534	2666	X-RAY DIFFRACTION	99
4.0992-4.2632	0.241	179	0.1438	2616	X-RAY DIFFRACTION	99
4.2632-4.4571	0.254	146	0.1495	2687	X-RAY DIFFRACTION	100
4.4571-4.6919	0.2742	143	0.1477	2676	X-RAY DIFFRACTION	100
4.6919-4.9856	0.2449	135	0.1498	2712	X-RAY DIFFRACTION	100
4.9856-5.3701	0.2888	139	0.1696	2702	X-RAY DIFFRACTION	100
5.3701-5.9097	0.3068	164	0.2216	2658	X-RAY DIFFRACTION	100
5.9097-6.7629	0.4108	142	0.2467	2703	X-RAY DIFFRACTION	100
6.7629-8.5129	0.2703	132	0.1678	2709	X-RAY DIFFRACTION	99
8.5129-48.3801	0.2575	151	0.2339	2696	X-RAY DIFFRACTION	97

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	0.0086	-0.0155	-0.0029	0.0242	0.0063	0.0018	-0.0479	0.0458	-0.0759	-0.0174	0.1862	-0.2104	0.0284	0.0143	0.0001	1.4001	0.2569	0.3445	0.7814	-0.2914	1.2119	34.264	-67.7366	-3.9846
2	0.4215	-0.1671	0.2197	0.0733	-0.0961	0.1233	0.1582	0.2592	-0.3948	-0.036	0.0004	-0.0223	-0.1699	-0.0389	0.0593	0.8281	-0.3719	0.2879	1.0065	-0.0873	0.745	31.7286	-41.9085	-5.8572
3	0.5103	0.1976	0.2739	0.0781	0.1046	0.1347	-0.0004	0.0989	-0.4249	0.0239	0.235	-0.1801	0.0595	0.3373	0.0881	0.9185	-0.0296	0.4597	1.1678	-0.3932	0.8065	40.0751	-56.1611	-10.0291
4	0.0204	0.0062	-0.0024	0.0035	0.0035	0.0112	-0.0226	-0.0207	-0.016	-0.0005	-0.0239	-0.0054	-0.0017	-0.0248	-0.0001	1.3461	-0.0598	0.3187	1.4154	0.0159	1.3981	33.7554	-26.701	-16.2262
5	0.0663	-0.0386	-0.0218	0.0268	0.0151	0.0203	0.2354	-0.2102	0.1436	-0.3769	0.1236	-0.4592	-0.2951	0.3505	-0.0001	0.7977	-0.2029	0.2428	0.8709	-0.2012	1.2192	38.4853	-44.4231	-0.8704
6	0.0262	-0.0095	-0.0151	0.0932	-0.0527	0.072	-0.0074	-0.0701	-0.0172	-0.0011	0.1051	0.0283	-0.1886	0.0692	0.0012	0.9462	0.3615	0.5054	1.5665	-0.4217	1.4319	48.1516	-43.2041	-8.3676
7	0.0036	-0	-0.0023	0.0062	0.0012	0.0043	-0.0192	-0.0255	0.0067	-0.0147	0.0167	0.0111	0.0371	0.0494	-0	1.3127	0.4951	0.2234	1.4871	0.0301	1.7402	41.6332	-66.3367	8.297
8	0.0125	0.0147	0.0032	0.1022	0.1217	0.168	0.1862	0.031	-0.1073	0.1823	0.1074	-0.1262	0.1007	-0.004	0.0911	1.0585	0.5758	0.0016	0.9629	0.3049	1.1724	27.7208	-68.192	25.368
9	0.4409	-0.0814	0.023	0.0338	-0.0116	0.0126	0.1898	-0.173	0.3596	-0.0765	-0.0541	-0.1928	-0.0719	0.3163	-0.0195	0.5528	0.0429	0.1503	1.0866	-0.2698	0.3741	35.85	-45.1729	15.828
10	0.0143	0.0116	-0.017	0.0458	0.0307	0.0508	-0.1869	0.0953	0.0614	0.4666	0.2429	-0.1984	0.2407	0.1407	-0.0052	1.1548	0.2743	-0.579	1.3189	-0.2216	1.2592	38.5203	-58.6805	25.791
11	0.0069	0.0004	-0.0068	0.013	-0.0058	0.0087	0.0212	-0.0104	-0.0267	-0.0071	0.0247	-0.0027	0.0045	-0.0235	0.0003	1.5674	-0.1972	-0.0227	1.7738	-0.1718	1.6727	49.9635	-34.4768	10.7203
12	0.0467	0.0413	-0.013	0.0666	-0.0243	0.0233	-0.1501	-0.3516	0.0479	0.3428	0.105	-0.6106	0.0621	0.4703	-0.0045	0.6072	0.1326	-0.298	0.752	-0.0393	0.714	33.4061	-44.8264	24.1436
13	0.0916	-0.0115	-0.0695	0.1342	0.1505	0.2064	0.137	-0.002	0.1667	-0.0977	0.2748	-0.3521	-0.0574	0.057	0.0134	1.0503	0.407	-0.376	0.9164	-0.119	1.1248	44.0849	-44.8546	30.4273
14	0.0125	0.0081	-0.002	0.021	-0.0107	0.0073	-0.0919	-0.0114	-0.0024	-0.0347	-0.0768	-0.0254	0.062	0.021	-0.0001	1.0551	0.316	-0.1204	0.9034	0.3166	0.6686	20.4692	-61.4604	36.0288
15	0.256	-0.2908	0.1047	0.4699	-0.3091	0.2998	-0.0052	-0.2338	0.006	0.046	0.0038	0.2108	-0.0457	-0.2904	0.1185	1.0683	-0.3451	-0.1616	1.1504	-0.4848	1.0717	-11.761	-52.0441	1.3324
16	0.2851	-0.2267	0.0125	0.1787	-0.0003	0.0152	0.177	0.0048	-0.2485	-0.16	-0.175	0.4131	-0.2744	-0.2461	0.0153	0.6787	-0.0135	0.0519	0.6176	-0.0923	0.3743	2.0372	-32.9103	12.8378
17	0.0543	0.0093	-0.0301	0.0155	-0.0156	0.0297	0.4011	0.2864	-0.0924	-0.1958	0.0967	0.4919	0.0207	-0.0595	-0.0007	0.8841	0.0727	-0.1212	0.8813	0.0252	0.8593	-12.7224	-39.173	7.4362
18	0.0026	-0.0008	0.0039	0.0004	-0.0007	0.0065	0.0684	0.0202	0.0218	0.0047	0.0464	0.0134	0.022	0.0226	0.0021	1.1178	0.088	0.0905	0.7753	-0.3178	0.6273	2.4537	-19.3211	25.4522
19	0.3528	-0.0634	-0.2082	0.002	0.0387	0.1321	0.2986	0.3196	-0.1828	-0.5343	-0.0933	0.2919	0.0957	-0.4462	0.0336	0.8032	-0.0797	-0.3618	0.4411	0.0618	0.4011	-0.4788	-31.1859	4.7116
20	0.0197	-0.0019	0.0182	0.0151	0.008	0.015	0.1716	0.2374	0.1018	0.2529	0.1377	0.1984	-0.1634	-0.0823	-0.0005	1.0207	0.122	-0.2392	0.9098	0.0119	0.9178	-10.2399	-24.0354	6.5991
21	0.0547	0.0044	0.0007	0.0037	-0.0093	0.0222	-0.0354	-0.0047	0.0063	0.0623	-0.0383	-0.0043	-0.1092	-0.0229	-0.0699	0.8749	0.1218	-0.4861	0.7884	-0.1786	0.5487	-8.7687	-47.8434	-12.1584
22	0.1624	0.0701	-0.1423	0.2048	-0.2425	0.3156	-0.1081	0.0182	-0.0083	-0.0011	-0.2235	0.2259	0.0049	0.0346	-0.0935	1.2224	-0.1006	-0.0329	0.7725	-0.3082	0.5487	9.9998	-57.9054	-18.9487
23	0.3782	-0.0462	-0.3895	0.2446	0.0665	0.4017	0.2136	0.0809	0.2528	-0.0922	0.0891	-0.0646	-0.4378	0.0832	0.2217	1.2231	-0.0698	0.0648	0.545	-0.0075	0.0972	10.7923	-34.3218	-7.6342
24	0.1723	0.0205	-0.1124	0.0205	-0.0394	0.0983	-0.2054	-0.0525	-0.0176	-0.0939	0.0362	0.0044	0.1494	-0.1886	-0.0788	1.5973	0.0561	-0.1697	1.0052	-0.0451	0.4042	8.1661	-43.8223	-21.5227
25	0.0143	0.0021	0.0018	0.0186	-0.007	0.0032	-0.0244	-0.0264	-0.0003	-0.0093	0.0316	0.0112	0.0721	0.0243	0.0001	1.5334	0.2056	0.298	0.8794	0.2022	0.9324	4.2824	-16.8634	-6.9523
26	0.0219	-0.1609	0.0367	1.018	-0.2238	0.0645	0.0187	0.1484	0.1229	-0.6449	-0.0044	-0.1871	-0.4152	-0.0894	-0.0935	1.1782	-0.0057	0.083	0.4913	-0.0707	0.1953	17.555	-35.9162	-12.9947
27	0.0109	-0.0093	0.0007	0.0258	0.0017	-0.0058	-0.523	0.197	0.2764	-0.1439	-0.1169	0.0912	-0.0887	0.0582	-0.0043	1.3693	-0.1248	-0.1639	1.1208	-0.1562	0.6404	14.5874	-29.8442	-23.3447
28	0.0049	-0.002	-0.0072	0.0009	0.003	0.0099	0.0824	0.0149	0.0866	0.0402	-0.0467	-0.0147	-0.1542	0.0557	0.0011	1.3991	-0.0986	0.0879	0.9932	-0.2386	0.6876	24.8088	-58.0294	-21.151
29	0.0186	-0.0249	-0.0163	0.0253	0.0211	0.015	-0.0714	-0.0953	-0.1812	0.1605	-0.0661	-0.0513	0.0795	0.0143	-0.0001	1.3377	-0.1587	0.0681	0.7637	0.1745	0.7607	-0.802	-58.4929	28.4632
30	1.1221	-0.2498	-0.4025	0.206	0.0527	0.3547	-0.2658	-0.4967	-0.1508	0.4315	-0.1547	0.0428	0.2516	0.0412	-0.2301	0.6117	0.0647	-0.0236	0.8009	-0.0345	0.0181	17.4314	-40.0337	27.2776
31	0.0707	-0.1894	-0.0529	0.5051	0.1685	0.2959	-0.2988	-0.059	-0.1515	0.2086	0.0501	0.1531	0.2338	0.576	-0.0215	1.2464	0.1338	0.0706	0.5581	0.1639	0.3275	6.0146	-48.4722	36.282
32	0.0005	0.0006	0.0002	0.0055	0.0032	0.0021	0.0193	0.0234	0.0104	0.0192	-0.0219	0.0083	0.0021	0.0202	-0.0001	1.1968	0.078	-0.5326	1.2817	-0.3431	1.2591	30.7824	-30.155	36.1962
33	0.1945	0.1186	-0.1175	0.1878	-0.092	0.328	-0.0816	-0.0548	-0.0887	0.0239	0.0445	-0.0222	0.189	0.3045	-0.0999	1.0635	-0.1195	-0.076	0.3375	0.0888	0.0915	9.3221	-36.8402	27.6036
34	0.2102	-0.1987	-0.1071	0.2005	0.1225	0.0677	-0.1865	-0.168	0.025	0.2392	0.0158	-0.0751	-0.0276	0.0895	-0.0453	1.0483	-0.085	-0.166	0.8588	0.0876	0.4105	8.1742	-33.5726	39.2974
35	0.2637	-0.092	0.1807	0.0322	-0.0646	0.1247	0.0383	0.0278	-0.0266	0.0175	0.1057	0.0467	0.0876	-0.133	0.0329	1.0819	-0.1232	0.5064	1.0449	0.0038	0.6543	-11.0017	-49.5673	23.5425
36	0.0025	-0.0002	-0.0077	0.0214	0.0337	0.0666	-0.1202	0.0036	-0.0307	-0.1404	-0.0363	-0.1699	-0.0464	0.1704	-0.0061	0.4171	-0.0627	0.1303	0.4333	0.1886	0.5228	53.975	7.0045	63.4053
37	0.5045	-0.2898	-0.0162	0.3596	-0.1487	0.2032	0.2489	0.1459	0.0934	-0.0707	-0.1275	0.2229	0.0853	-0.0799	0.3536	0.1346	0.0917	0.0037	0.3262	-0.0861	0.2119	44.7295	-16.1406	70.9575
38	0.0642	0.0272	0.024	0.0299	0.0663	0.3032	0.0468	-0.1042	-0.0113	-0.1603	0.0852	-0.0698	-0.2763	0.175	-0.0907	0.4794	0.3275	0.414	0.6248	0.0097	0.1793	56.373	-7.1074	62.6559
39	0.0236	-0.0186	-0.0454	0.0149	0.0352	0.0849	0.0325	0.0114	0.0277	-0.0016	0.0706	-0.0501	-0.0382	0.0276	0.1141	0.8595	0.3461	0.3658	0.4686	0.0382	0.4848	48.4535	-33.9292	75.8133
40	0.0849	-0.0967	0.0028	0.2803	0.049	0.0807	-0.0812	-0.069	-0.0254	-0.1402	-0.1286	0.1046	0.3212	0.1319	-0.4095	0.1294	0.3586	0.3015	-0.3799	-0.5707	-0.3589	43.3606	-14.4048	62.4866
41	0.7642	0.0817	0.4315	0.2777	-0.2923	0.6724	0.0223	-0.0053	-0.3135	-0.0083	0.2481	-0.1767	0.367	0.2333	0.4344	0.9937	0.3919	0.221	0.6965	0.061	0.4181	52.4078	-21.6892	57.186
42	0.0892	-0.0236	-0.0267	0.0228	0.014	0.0194	-0.06	0.0761	-0.0337	-0.0125	0.0077	0.005	0.0524	-0.0184	-0.0262	0.6409	0.1177	0.0503	0.4382	-0.0268	0.1392	45.0287	6.522	52.0263
43	0.594	0.2056	0.1218	0.1008	0.0253	0.0337	0.0727	-0.0384	0.101	0.0074	-0.0159	0.1864	0.0349	-0.0289	-0.0105	0.7987	0.1702	-0.2247	0.3795	0.2235	1.0276	26.44	18.3037	58.2204
44	0.4675	-0.1969	0.2664	0.1243	-0.1046	0.3081	0.0738	-0.0728	-0.1908	-0.0442	-0.0101	0.1091	0.128	-0.1266	-0.5654	0.4946	0.1027	-0.3164	0.2583	-0.0892	0.4451	28.5281	-6.7486	58.0659
45	0.3112	0.151	-0.1772	0.2787	-0.0574	0.1188	-0.0608	0.1511	0.4954	-0.0178	0.1813	0.3333	0.1775	-0.1227	0.0206	0.8056	0.3087	-0.3105	0.603	0.0712	0.7957	25.4422	6.8267	49.311
46	0.2547	0.3445	0.0636	0.4702	0.0503	0.2165	-0.0713	-0.0171	0.1899	-0.2214	0.1024	0.4018	-0.0219	-0.0325	0.4683	1.0526	0.1092	-0.686	0.4668	-0.3098	1.0855	22.8101	-18.5763	49.3574
47	0.0645	0.0753	0.0965	0.1161	0.1224	0.1501	0.0823	0.1713	-0.0513	-0.3708	0.0246	0.289	0.1124	-0.0458	0.6419	0.3929	0.1956	-0.6475	0.0965	0.0693	0.8301	20.4049	-1.7098	59.4397
48	0.001	0.0029	-0.0063	0.0405	-0.0593	0.0852	-0.0317	0.0674	0.0196	-0.1492	-0.0398	0.0614	0.1354	-0.148	-0.2111	0.838	0.1966	-0.4723	0.6873	0.1718	0.8156	17.8858	-5.8764	45.3346
49	0.2151	0.0058	-0.2961	0.001	-0.0109	0.4134	0.1637	0.0436	-0.0966	0.0367	0.1	0.0363	0.0103	-0.0606	0.0697	0.8778	0.2435	-0.4008	0.6645	0.2867	1.2337	12.474	17.8445	62.313
50	0.0137	-0.0114	0.0278	0.0401	-0.0248	0.0622	0.0326	-0.0659	0.1348	0.304	0.0329	0.373	-0.1594	-0.078	-0.0353	0.9611	-0.0534	0.4236	0.2931	-0.1925	0.8909	30.4668	8.2755	106.1172
51	0.2237	0.0157	-0.0485	0.0322	-0.0583	0.1277	0.0537	-0.0437	-0.0512	0.0774	0.1658	0.1005	-0.2039	-0.0651	0.6764	0.0882	0.2526	0.5119	0.2557	0.1693	0.906	16.6639	-9.3179	92.5279
52	0.0352	-0.029	-0.0404	0.0551	0.0126	0.0477	0.0127	0.1345	-0.1081	0.1902	-0.1184	0.2679	-0.1291	-0.2733	0.0202	0.7403	0.234	0.8467	0.4564	-0.0496	0.8662	19.7822	-1.2032	107.2486
53	0.0037	0.0037	-0.0018	0.0035	-0.0021	0.0009	0.0562	0.0065	0.0443	0.0221	0.0102	0.0147	0.0171	0.0322	0.0002	0.4231	-0.1646	-0.1979	0.7869	0.3489	1.2171	0.3923	-17.9342	90.0132
54	0.1865	0.142	-0.0637	0.302	-0.1928	0.1219	-0.0006	-0.1177	-0.1712	0.2038	0.0941	0.5214	-0.029	-0.1561	0.0882	0.354	0.0572	0.7539	0.2702	-0.0882	1.0297	22.2477	-12.8337	98.2118
55	0.005	-0.0035	-0.0005	0.0043	-0.0003	0.0008	-0.0483	-0.0672	0	0.0424	-0.0468	0.0199	0.0208	0.0537	0.0003	0.8138	0.1461	0.1169	1.0826	0.0169	1.3081	1.8643	-21.4172	100.2964
56	0.1356	-0.0954	-0.0869	0.1988	0.0177	0.0726	-0.1162	-0.0559	-0.1976	0.1917	-0.0108	0.2697	0.2081	0.0747	0.0572	0.7151	0.0337	0.4392	0.5655	-0.2515	0.6137	19.5342	-14.1696	110.0586
57	0.0363	-0.0481	0.0152	0.0641	-0.0191	0.0065	0.0094	-0.0652	0.0698	0.0324	0.063	-0.0841	-0.0317	0.069	0.0259	0.8198	-0.3498	0.1926	0.5456	-0.1874	0.3411	40.9082	-1.2332	108.8137
58	0.1597	-0.0034	0.0829	0.2884	0.0464	0.051	0.0723	-0.2074	0.072	0.2773	-0.0348	-0.1103	0.0201	-0.0216	0.0969	0.2687	-0.3285	-0.108	0.5963	-0.1004	0.307	56.3322	0.6546	92.903
59	0.0869	-0.0329	-0.0834	0.0473	-0.0163	0.1189	0.0552	-0.0347	-0.0745	0.0928	-0.0728	0.1256	-0.0277	0.0429	-0.0969	0.0448	-0.0649	0.2979	0.2792	-0.1471	0.2511	37.395	-17.2694	91.9941
60	0.3279	-0.4045	0.249	0.7816	-0.6418	0.584	0.0168	0.0832	0.3859	0.2943	-0.3039	-0.2863	-0.1833	0.3609	-0.0819	0.3056	-0.0932	-0.0268	0.3021	0.0185	0.132	52.4204	-12.2219	97.9242
61	0.0499	0.0297	0.0798	0.1102	0.0525	0.1295	0.0344	-0.0014	0.0123	0.0327	0.0076	0.0059	-0.0245	-0.004	0.038	0.6332	-0.0812	0.435	0.5183	0.1907	0.901	27.8636	-30.7671	100.7129
62	0.4617	-0.0052	-0.1609	0.1356	0.0093	0.1853	0.0326	0.074	0.1311	0.1254	-0.0842	0.0405	0.0416	0.0732	-1.2113	-0.212	0.0097	0.2235	0.123	-0.0286	0.0517	44.5447	-19.4949	87.6257
63	0.047	-0.088	-0.1167	0.2188	0.2274	0.2653	0.231	0.0919	-0.0776	0.1311	-0.1052	-0.153	0.3156	0.1033	0.2387	0.2377	-0.0688	-0.1336	0.6412	0.0779	0.435	50.0582	-27.0899	95.397
64	0.1804	-0.0142	0.047	0.0199	0.0179	0.0483	-0.018	0.0738	0.1309	-0.0134	-0.0563	-0.03	-0.0208	0.0543	-0.0553	0.1192	0.0893	0.0399	0.6132	0.1928	0.3989	62.315	-4.3001	80.704
65	0.0108	0.0045	-0.0142	0.0908	0.0168	0.026	0.0805	0.0116	0.1675	-0.1126	0.0125	0.1591	-0.1702	-0.0112	0.085	0.5713	0.3127	0.328	0.3497	-0.1255	0.9144	12.1421	19.1995	84.907
66	0.2527	0.0197	0.0662	0.0323	-0.0336	0.2159	0.1323	0.0607	-0.1162	-0.0601	0.1512	0.1125	0.0237	-0.1543	0.922	-0.0424	0.1006	-0.1339	0.4272	0.0786	1.0924	10.9539	-3.4743	71.7547
67	0.2578	0.0567	-0.1597	0.1012	-0.1725	0.3061	0.3811	0.1908	0.3404	0.182	0.2669	0.2139	-0.0675	0.0639	0.762	0.263	0.3527	0.0143	0.5611	0.3553	1.4364	3.1788	10.5258	77.7549
68	0.0155	-0.0033	0.0074	0.0156	-0.0037	0.0037	-0.0291	-0.0497	0.0255	-0.0035	-0.0066	-0.0116	0.0012	0.0354	-0.0002	1.0615	-0.319	-0.3001	1.2511	0.006	1.4134	3.0742	-13.4293	58.0379
69	0.3985	-0.1226	-0.1273	0.1163	0.0196	0.3644	0.1903	0.1729	-0.0056	-0.0644	0.1441	0.573	0.0523	-0.4609	1.0378	-0.0859	0.1383	-0.0146	0.3584	0.0924	1.6454	7.1438	-3.6995	79.6884
70	0.1549	-0.224	0.0445	0.3061	-0.0076	0.2068	0.0871	-0.0739	-0.3364	-0.1052	0.1841	0.1626	0.1241	-0.0614	0.2611	0.4767	0.4042	0.3601	0.6557	0.356	1.3613	-4.8378	-2.7494	77.3139
71	0.0216	-0.0008	0.009	-0	0.0017	0.0074	0.0224	0.038	-0.059	-0.0236	0.0111	-0.0016	-0.0168	0.0239	0.1054	0.53	0.199	0.3886	0.5113	-0.0976	0.803	10.5477	12.6152	97.7331

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq 1:23)
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 24:78)
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 79:129)
4	X-RAY DIFFRACTION	4	chain 'A' and (resseq 130:135)
5	X-RAY DIFFRACTION	5	chain 'A' and (resseq 136:214)
6	X-RAY DIFFRACTION	6	chain 'A' and (resseq 215:243)
7	X-RAY DIFFRACTION	7	chain 'A' and (resseq 244:256)
8	X-RAY DIFFRACTION	8	chain 'B' and (resseq 1:23)
9	X-RAY DIFFRACTION	9	chain 'B' and (resseq 24:78)
10	X-RAY DIFFRACTION	10	chain 'B' and (resseq 79:129)
11	X-RAY DIFFRACTION	11	chain 'B' and (resseq 130:135)
12	X-RAY DIFFRACTION	12	chain 'B' and (resseq 136:214)
13	X-RAY DIFFRACTION	13	chain 'B' and (resseq 215:243)
14	X-RAY DIFFRACTION	14	chain 'B' and (resseq 244:256)
15	X-RAY DIFFRACTION	15	chain 'C' and (resseq 1:23)
16	X-RAY DIFFRACTION	16	chain 'C' and (resseq 24:77)
17	X-RAY DIFFRACTION	17	chain 'C' and (resseq 78:129)
18	X-RAY DIFFRACTION	18	chain 'C' and (resseq 130:135)
19	X-RAY DIFFRACTION	19	chain 'C' and (resseq 136:214)
20	X-RAY DIFFRACTION	20	chain 'C' and (resseq 215:243)
21	X-RAY DIFFRACTION	21	chain 'C' and (resseq 244:257)
22	X-RAY DIFFRACTION	22	chain 'D' and (resseq 1:23)
23	X-RAY DIFFRACTION	23	chain 'D' and (resseq 24:78)
24	X-RAY DIFFRACTION	24	chain 'D' and (resseq 79:129)
25	X-RAY DIFFRACTION	25	chain 'D' and (resseq 130:135)
26	X-RAY DIFFRACTION	26	chain 'D' and (resseq 136:214)
27	X-RAY DIFFRACTION	27	chain 'D' and (resseq 215:243)
28	X-RAY DIFFRACTION	28	chain 'D' and (resseq 244:256)
29	X-RAY DIFFRACTION	29	chain 'E' and (resseq 1:23)
30	X-RAY DIFFRACTION	30	chain 'E' and (resseq 24:78)
31	X-RAY DIFFRACTION	31	chain 'E' and (resseq 79:129)
32	X-RAY DIFFRACTION	32	chain 'E' and (resseq 130:135)
33	X-RAY DIFFRACTION	33	chain 'E' and (resseq 136:214)
34	X-RAY DIFFRACTION	34	chain 'E' and (resseq 215:243)
35	X-RAY DIFFRACTION	35	chain 'E' and (resseq 244:256)
36	X-RAY DIFFRACTION	36	chain 'F' and (resseq 1:23)
37	X-RAY DIFFRACTION	37	chain 'F' and (resseq 24:78)
38	X-RAY DIFFRACTION	38	chain 'F' and (resseq 79:129)
39	X-RAY DIFFRACTION	39	chain 'F' and (resseq 130:135)
40	X-RAY DIFFRACTION	40	chain 'F' and (resseq 136:214)
41	X-RAY DIFFRACTION	41	chain 'F' and (resseq 215:242)
42	X-RAY DIFFRACTION	42	chain 'F' and (resseq 243:256)
43	X-RAY DIFFRACTION	43	chain 'G' and (resseq 1:23)
44	X-RAY DIFFRACTION	44	chain 'G' and (resseq 24:82)
45	X-RAY DIFFRACTION	45	chain 'G' and (resseq 83:129)
46	X-RAY DIFFRACTION	46	chain 'G' and (resseq 130:152)
47	X-RAY DIFFRACTION	47	chain 'G' and (resseq 153:214)
48	X-RAY DIFFRACTION	48	chain 'G' and (resseq 215:243)
49	X-RAY DIFFRACTION	49	chain 'G' and (resseq 244:256)
50	X-RAY DIFFRACTION	50	chain 'H' and (resseq 1:23)
51	X-RAY DIFFRACTION	51	chain 'H' and (resseq 24:78)
52	X-RAY DIFFRACTION	52	chain 'H' and (resseq 79:129)
53	X-RAY DIFFRACTION	53	chain 'H' and (resseq 130:135)
54	X-RAY DIFFRACTION	54	chain 'H' and (resseq 136:214)
55	X-RAY DIFFRACTION	55	chain 'H' and (resseq 215:221)
56	X-RAY DIFFRACTION	56	chain 'H' and (resseq 222:243)
57	X-RAY DIFFRACTION	57	chain 'H' and (resseq 244:256)
58	X-RAY DIFFRACTION	58	chain 'I' and (resseq 1:23)
59	X-RAY DIFFRACTION	59	chain 'I' and (resseq 24:78)
60	X-RAY DIFFRACTION	60	chain 'I' and (resseq 79:129)
61	X-RAY DIFFRACTION	61	chain 'I' and (resseq 130:135)
62	X-RAY DIFFRACTION	62	chain 'I' and (resseq 136:214)
63	X-RAY DIFFRACTION	63	chain 'I' and (resseq 215:243)
64	X-RAY DIFFRACTION	64	chain 'I' and (resseq 244:256)
65	X-RAY DIFFRACTION	65	chain 'J' and (resseq 1:23)
66	X-RAY DIFFRACTION	66	chain 'J' and (resseq 24:78)
67	X-RAY DIFFRACTION	67	chain 'J' and (resseq 79:129)
68	X-RAY DIFFRACTION	68	chain 'J' and (resseq 130:135)
69	X-RAY DIFFRACTION	69	chain 'J' and (resseq 136:214)
70	X-RAY DIFFRACTION	70	chain 'J' and (resseq 215:243)
71	X-RAY DIFFRACTION	71	chain 'J' and (resseq 244:256)

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