PDB-4w78: Crystal structure of the ChsH1-ChsH2 complex from Mycobacterium t...

ID or keywords:

Entry

Database: PDB / ID: 4w78

Title

Crystal structure of the ChsH1-ChsH2 complex from Mycobacterium tuberculosis

Components

Hydratase ChsH1
Hydratase ChsH2

Keywords

LYASE / Hydratase

Function / homology

Hotdog Thioesterase / Thiol Ester Dehydrase; Chain A / Roll / Alpha Beta / : / Uncharacterized protein / : / Uncharacterized protein

Function and homology information

Biological species

Mycobacterium tuberculosis (bacteria)

Mycobacterium tuberculosis SUMu008 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 1.541 Å

Authors

Guja, K.E. / Yang, M. / Sampson, N. / Garcia-Diaz, M.

Funding support

United States, 1items

Citation

Journal: Acs Chem.Biol. / Year: 2014
Title: A Distinct MaoC-like Enoyl-CoA Hydratase Architecture Mediates Cholesterol Catabolism in Mycobacterium tuberculosis.
Authors: Yang, M. / Guja, K.E. / Thomas, S.T. / Garcia-Diaz, M. / Sampson, N.S.

History

Deposition	Aug 21, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 8, 2014	Provider: repository / Type: Initial release
Revision 1.1	Dec 3, 2014	Group: Database references
Revision 1.2	Sep 20, 2017	Group: Author supporting evidence / Derived calculations ...Author supporting evidence / Derived calculations / Other / Source and taxonomy / Structure summary Category: entity_src_gen / pdbx_audit_support ...entity_src_gen / pdbx_audit_support / pdbx_database_status / pdbx_struct_oper_list / struct_keywords Item: _entity_src_gen.pdbx_alt_source_flag / _pdbx_audit_support.funding_organization ..._entity_src_gen.pdbx_alt_source_flag / _pdbx_audit_support.funding_organization / _pdbx_database_status.pdb_format_compatible / _pdbx_struct_oper_list.symmetry_operation / _struct_keywords.text
Revision 1.3	Dec 25, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Dec 27, 2023	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_struct_conn_angle / refine_hist / 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_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_alt_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr2_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_alt_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_ptnr1_label_alt_id / _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.ptnr1_symmetry / _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 / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4w78.cif.gz	482 KB	Display	PDBx/mmCIF format
PDB format	pdb4w78.ent.gz	398 KB	Display	PDB format
PDBx/mmJSON format	4w78.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4w78_validation.pdf.gz	489 KB	Display	wwPDB validaton report
Full document	4w78_full_validation.pdf.gz	498.8 KB	Display
Data in XML	4w78_validation.xml.gz	55.6 KB	Display
Data in CIF	4w78_validation.cif.gz	81.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/w7/4w78 ftp://data.pdbj.org/pub/pdb/validation_reports/w7/4w78	HTTPS FTP

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Related structure data

Related structure data	4wnbC C: citing same article (ref.)
Similar structure data	3ztv-d 4xdd-2 4m27-1 4hni-d 1n95-d 5byq-1 3uer-d 6q4s-1 5lsm-1 6gm8-1 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 - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Hydratase ChsH1

B: Hydratase ChsH2

C: Hydratase ChsH1

D: Hydratase ChsH2

E: Hydratase ChsH1

F: Hydratase ChsH2

G: Hydratase ChsH1

H: Hydratase ChsH2

hetero molecules

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

1

A: Hydratase ChsH1

B: Hydratase ChsH2

E: Hydratase ChsH1

F: Hydratase ChsH2

hetero molecules

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

2

C: Hydratase ChsH1

D: Hydratase ChsH2

G: Hydratase ChsH1

H: Hydratase ChsH2

hetero molecules

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

3

Idetical with deposited unit
defined by software

Unit cell

Length a, b, c (Å)	51.785, 134.096, 90.420
Angle α, β, γ (deg.)	90.00, 91.58, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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Protein , 2 types, 8 molecules ACEGBDFH

#1: Protein	Hydratase ChsH1 Mass: 19163.709 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Strain: CCDC5180 / Gene: CFBR_3763 / Production host: Escherichia coli (E. coli) / References: UniProt: W6I895, UniProt: A0A7U4GB12*PLUS
#2: Protein	Hydratase ChsH2 Mass: 13763.646 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis SUMu008 (bacteria) Gene: TMHG_02600 / Production host: Escherichia coli (E. coli) / References: UniProt: E2V2U1

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Non-polymers , 5 types, 1183 molecules

#3: Chemical	ChemComp-CD / CADMIUM ION Mass: 112.411 Da / Num. of mol.: 13 Source method: isolated from a genetically manipulated source Formula: Cd
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#6: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Ca
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1163 / 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: 2.41 Å³/Da / Density % sol: 48.88 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop Details: 24% PEG 3350, 20 mM CaCl2, 20 mM CdCl2, 20 mM CoCl2

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: NSLS / Beamline: X25 / Wavelength: 1.1 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Jan 1, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.1 Å / Relative weight: 1
Reflection	Resolution: 1.52→37.6 Å / Num. obs: 180565 / % possible obs: 99.2 % / Redundancy: 13.4 % / Net I/σ(I): 19.2

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Processing

Software

Name: PHENIX / Version: (phenix.refine: dev_1391) / Classification: refinement

Refinement

Resolution: 1.541→37.6 Å / SU ML: 0.14 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 20.27 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2046	2001	1.11 %
R_work	0.1768	-	-
obs	0.1771	180529	99.6 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.541→37.6 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8866	0	20	1163	10049

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	9136
X-RAY DIFFRACTION	f_angle_d	1.154	12512
X-RAY DIFFRACTION	f_dihedral_angle_d	12.39	3244
X-RAY DIFFRACTION	f_chiral_restr	0.078	1444
X-RAY DIFFRACTION	f_plane_restr	0.006	1628

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 (%)
1.5407-1.5793	0.2628	139	0.2308	12360	X-RAY DIFFRACTION	96
1.5793-1.622	0.2111	140	0.2137	12710	X-RAY DIFFRACTION	100
1.622-1.6697	0.2075	142	0.1965	12757	X-RAY DIFFRACTION	100
1.6697-1.7236	0.2122	146	0.1867	12702	X-RAY DIFFRACTION	100
1.7236-1.7852	0.211	144	0.1908	12797	X-RAY DIFFRACTION	100
1.7852-1.8567	0.2185	141	0.191	12749	X-RAY DIFFRACTION	100
1.8567-1.9412	0.1966	145	0.183	12726	X-RAY DIFFRACTION	100
1.9412-2.0435	0.1973	141	0.1747	12739	X-RAY DIFFRACTION	100
2.0435-2.1715	0.1937	144	0.1704	12819	X-RAY DIFFRACTION	100
2.1715-2.3392	0.1764	139	0.1705	12777	X-RAY DIFFRACTION	100
2.3392-2.5745	0.2005	146	0.1777	12808	X-RAY DIFFRACTION	100
2.5745-2.9469	0.2327	144	0.1823	12799	X-RAY DIFFRACTION	100
2.9469-3.7123	0.2005	141	0.1735	12856	X-RAY DIFFRACTION	100
3.7123-37.6	0.2018	149	0.1625	12929	X-RAY DIFFRACTION	100

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	1.2103	0.1942	0.7236	2.4605	0.4683	1.286	0.0403	0.0797	0.0564	-0.1003	-0.0726	-0.172	-0.0224	0.0096	0.0073	0.0907	0.0057	0.0296	0.0692	0.0172	0.1	28.5789	72.7484	-0.876
2	1.5341	-1.0229	-1.0488	2.5739	1.7192	4.1762	0.0182	-0.1501	0.0321	0.2035	-0.0291	0.0409	0.0414	-0.2449	0.0062	0.1362	-0.033	-0.0062	0.1093	0.0049	0.1505	23.5801	79.8187	9.6013
3	0.9939	0.2316	0.1319	9.6009	-6.9808	4.9008	-0.088	0.2134	0.0366	-0.9384	0.2488	0.2517	0.3159	-0.4494	-0.153	0.3745	0.0459	-0.086	0.257	-0.0279	0.2093	7.5013	73.071	-12.5863
4	4.2807	-0.2722	-2.0721	2.3822	-0.4265	3.7965	0.0277	-0.3728	0.2173	0.2501	-0.0084	0.2313	-0.1511	-0.1173	-0.0283	0.0921	0.0176	0.0207	0.1146	-0.0361	0.1284	13.8379	63.3351	8.949
5	3.0418	-1.244	3.8339	3.0421	-4.6507	8.62	-0.0246	0.1058	0.086	-0.2763	-0.0963	0.1148	-0.0939	-0.0538	0.1122	0.1495	0.038	-0.0309	0.0825	-0.0304	0.1381	15.8261	72.3771	-7.8783
6	5.6996	0.1466	-5.9185	3.6693	2.2367	8.6436	0.3648	0.3112	0.1201	-0.4519	-0.1658	0.0586	-0.6317	-0.4335	-0.2125	0.1857	0.0748	-0.0544	0.128	0.0272	0.1026	19.1156	78.7882	-8.3122
7	1.3072	0.1925	-0.504	4.5339	-3.0819	3.5414	-0.055	0.1215	0.1724	-0.2263	0.0073	0.4102	-0.2527	-0.2563	-0.0313	0.1763	0.063	-0.0748	0.1568	-0.0131	0.2147	7.0894	73.8975	-4.2978
8	7.0461	3.3805	-4.4635	6.6176	-5.1099	7.1376	0.1354	0.476	0.9091	-0.2342	0.2303	0.5457	-0.3752	-0.292	-0.3852	0.2921	0.0919	-0.0903	0.173	0.0034	0.1999	11.4267	81.5587	-9.8828
9	2.307	3.7418	-8.0529	7.2017	-4.8095	8.4909	0.1176	0.9239	0.375	-0.189	0.1872	0.4834	-0.1957	-0.8035	-0.2689	0.1781	0.0673	-0.1096	0.2953	0.042	0.1942	11.0719	78.4719	-5.5629
10	1.1323	-1.0376	-1.0719	6.1518	4.4291	4.2639	-0.2407	-0.2033	0.1819	0.6688	0.1329	-0.0161	-0.1885	-0.1435	0.0631	0.45	0.1401	-0.0925	0.2061	-0.0401	0.1766	53.212	79.4925	59.1581
11	5.5603	-0.2408	-1.4119	2.486	-2.1432	6.381	0.0103	0.3621	-0.1975	-0.3711	0.0611	-0.0609	0.1714	-0.0919	-0.0788	0.1352	-0.0116	0.0205	0.0928	-0.0313	0.0826	48.7652	62.1166	35.0613
12	3.4045	0.0857	1.5265	3.9659	0.6133	3.5106	0.0798	-0.1073	-0.0115	0.2715	-0.0778	-0.1961	0.1273	-0.0598	-0.0081	0.1162	-0.0069	0.0124	0.0597	-0.01	0.15	53.6414	68.9725	41.8695
13	8.4583	1.6169	-6.949	4.9285	0.3372	7.4237	-0.1424	-0.4311	-0.468	0.3846	-0.2022	-0.2513	0.7451	0.0971	0.3783	0.5307	0.0604	-0.0012	0.2842	0.0121	0.2082	44.2225	78.4046	66.3142
14	1.4872	-0.125	-1.2399	1.2555	0.2273	3.5239	-0.0081	-0.037	0.1848	0.2534	0.1147	-0.0847	-0.2449	-0.2821	-0.1054	0.2324	0.0169	0.0211	0.1514	-0.0247	0.1174	48.9879	76.9571	47.9533
15	6.7899	-2.5732	-5.0994	3.6099	2.3299	6.8673	-0.0853	-0.4108	0.4945	0.389	0.2747	0.0933	-0.4647	-0.2	-0.19	0.359	0.0961	-0.0261	0.1966	-0.0058	0.1629	43.2666	83.6498	55.5931
16	2.1845	-0.8379	-8.1789	1.8339	0.6584	7.2507	0.3641	-0.1884	0.1972	0.2356	-0.0209	0.0212	-0.702	-0.0725	-0.3224	0.3256	0.0379	0.0286	0.3865	-0.0144	0.1761	45.7936	80.4166	50.7162
17	8.5785	-3.5002	1.9967	9.3713	4.1153	4.5015	0.6725	-0.2468	-0.4536	0.4112	-0.1564	0.645	0.4007	-1.2432	-0.5047	0.5541	0.0113	0.1184	0.4987	0.127	0.3388	31.5963	72.336	64.3549
18	1.2472	1.5154	0.5455	8.7296	-4.9792	5.5995	-0.2785	0.2317	0.1961	-0.9285	0.6127	0.4684	0.3774	-0.5665	-0.3892	0.1753	0.0233	-0.0236	0.2467	0.0443	0.1867	31.3754	70.9869	30.9923
19	7.0216	5.4899	1.5297	8.0293	1.2788	5.7738	0.0172	-0.395	-0.0981	0.1323	0.0446	-0.0101	-0.0897	-0.0078	-0.0442	0.0591	0.0413	0.0205	0.1248	0.0157	0.08	41.9749	60.8062	48.1881
20	6.7145	0.5593	-4.9778	4.4623	-1.85	4.5701	0.1047	-0.353	0.2101	0.5035	0.1975	0.3027	-0.2948	-0.1561	-0.2796	0.1364	0.031	0.0389	0.1993	0.0143	0.1262	34.3496	61.926	56.4668
21	4.3445	-1.2083	4.7763	3.8482	-3.3921	7.1724	-0.0658	0.1508	0.0885	-0.0972	0.0064	-0.0223	-0.2294	-0.0053	0.0441	0.0953	0.0262	0.0187	0.1097	0.0106	0.0984	39.4589	70.7137	35.5911
22	9.4443	0.8227	-7.2265	4.2211	0.7232	7.5605	0.2787	0.2124	0.2294	-0.1494	0.0396	-0.0457	-0.7138	-0.2528	-0.2453	0.177	0.039	-0.0354	0.1737	0.0723	0.0881	42.9019	77.3802	35.6838
23	0.8127	0.2424	0.3257	5.4865	-2.8145	3.2295	-0.059	-0.023	0.0851	-0.2292	0.1615	0.32	-0.1357	-0.2727	-0.1056	0.126	0.0624	0.0043	0.2135	0.0446	0.1714	30.5599	71.483	39.4992
24	4.9681	6.7109	-5.7582	9.8353	-7.4633	9.0674	0.0279	0.3493	0.4984	-0.0116	0.3142	0.3361	-0.4689	-0.2633	-0.3287	0.2581	0.053	-0.0037	0.2487	0.0909	0.264	35.0635	79.5329	33.4694
25	3.7472	2.9668	-4.0093	6.5374	-3.6416	6.7305	0.1189	0.3792	0.3107	-0.0305	0.2406	0.3891	-0.3616	-0.4576	-0.3446	0.1529	0.0612	-0.0403	0.2378	0.0693	0.1322	34.6823	76.6822	38.1245
26	2.0204	0.9492	-8.3798	9.3095	-1.5089	6.0057	-0.1717	0.9644	-0.023	-0.0858	0.0402	0.4197	-0.1494	-1.1236	0.1083	0.3163	0.0101	-0.0939	0.2874	-0.0296	0.1737	15.8192	27.9574	-13.197
27	3.826	4.3784	2.4199	6.6181	4.3816	4.8403	-0.1078	0.2578	-0.1589	-0.6202	0.2284	-0.2445	-0.1443	0.0643	-0.1378	0.1762	0.0232	0.0033	0.1015	-0.0313	0.1781	31.061	46.9097	-10.2047
28	6.0383	0.7863	-0.9091	3.5232	-3.4405	4.7821	0.0065	-0.3135	0.277	0.1568	-0.0054	-0.2276	-0.1329	0.0604	-0.0268	0.079	0.007	-0.0155	0.058	-0.0604	0.162	35.769	54.6493	8.7956
29	5.594	-0.3775	2.6315	0.6656	0.3373	3.5786	0.12	0.0705	0.0815	0.001	0.0035	-0.2799	0.1263	0.3041	-0.1199	0.082	0.0181	0.0134	0.0922	-0.0462	0.2208	40.9987	49.6383	3.8403
30	1.2599	1.8007	1.847	5.8675	7.0806	8.5925	-0.008	0.1697	-0.2412	-1.2446	-0.3097	0.7784	-0.0561	-0.9394	0.2926	0.4101	0.0252	-0.0569	0.3438	-0.0878	0.3314	21.0911	46.6503	-10.3534
31	4.5431	2.238	-1.8349	2.7152	0.9499	2.8755	0.0471	0.3642	-0.0726	-0.3399	-0.0279	0.2398	0.0084	-0.5764	-0.0791	0.1996	0.0362	-0.04	0.1413	-0.0351	0.2115	16.6176	37.0233	-1.824
32	2.0209	0.5308	0.4591	0.3079	0.4929	1.7132	0.0153	0.1476	-0.2966	-0.1157	0.0621	-0.254	0.2061	0.1325	-0.0916	0.1529	0.0129	0.0225	0.1072	-0.0574	0.2328	36.8996	43.244	-4.8261
33	5.7316	-4.2117	-8.1401	6.942	6.1769	2.0829	-0.4767	-0.7001	-0.5422	0.6223	0.0426	0.3563	0.8962	0.1637	0.5059	0.4526	0.0178	0.0039	0.4002	0.018	0.1869	11.7779	28.1785	2.9291
34	9.4689	5.6867	-4.9867	5.3085	-2.1679	4.3445	-0.3665	0.5082	-0.3936	-0.2817	0.2819	-0.1229	0.3461	-0.3645	0.0399	0.139	0.0048	-0.0362	0.105	-0.0221	0.1592	22.7617	34.2869	-2.7065
35	2.2041	2.8986	-4.8213	3.3072	-1.13	3.6069	-0.116	0.913	-0.8212	-0.1795	0.0049	-0.1853	0.0973	-0.4261	0.15	0.1375	0.0252	-0.0407	0.1866	-0.0651	0.175	23.7911	36.44	-0.8672
36	2.7427	-1.4709	1.9702	3.9931	-1.8209	3.9916	-0.404	-1.0754	0.2227	0.5473	0.4624	-0.6766	-0.0252	-0.0251	-0.0202	0.2869	-0.0485	-0.066	0.2443	0.0272	0.1842	33.0109	42.0877	23.6422
37	4.2404	0.0162	-0.8189	3.0902	-0.0007	4.5086	-0.0279	0.1219	-0.1258	-0.006	0.009	0.1836	0.0939	-0.2234	0.0278	0.0493	0.0011	0.003	0.0641	-0.002	0.1071	18.9492	51.8239	6.166
38	4.5629	-1.2654	1.2894	5.6243	1.8198	2.0742	0.0069	-0.1892	-0.2228	0.2056	-0.1934	0.5448	0.0644	-0.3962	0.1666	0.0932	-0.0085	0.0406	0.141	0.0008	0.1395	9.9696	47.1124	9.7235
39	6.4316	-1.3483	6.5516	4.6235	-1.4034	8.0222	0.1143	0.0407	-0.0448	0.2248	-0.035	-0.2799	0.1108	0.1526	-0.0501	0.0903	0.0023	0.0015	0.0678	0.0001	0.1192	32.6276	43.9674	14.2351
40	7.258	5.1848	2.3149	4.7651	2.4191	2.0467	0.2433	-0.3728	-0.6178	0.2986	-0.0677	-0.5328	0.1071	0.0484	-0.134	0.142	0.0269	-0.0604	0.1057	0.031	0.2263	35.8941	38.6589	10.7775
41	4.505	-2.1982	0.5517	5.7251	3.6207	3.4682	0.0516	-0.3647	-0.2551	0.8174	-0.0649	0.4231	0.2577	-0.3356	0.0305	0.1769	-0.0258	0.0449	0.1859	0.0425	0.1352	15.7303	45.0883	17.2362
42	9.532	-4.7824	-2.5044	5.9025	1.7192	3.1592	-0.0845	-0.4498	-0.6128	0.4904	0.1493	-0.1611	0.2931	0.1347	-0.0688	0.2278	-0.028	-0.1055	0.1751	0.0558	0.2118	33.4141	36.1743	20.8472
43	8.5751	-4.2198	-5.1358	8.8894	4.0819	8.9642	-0.3443	-0.1892	-0.8402	0.5386	0.029	0.0135	0.4446	-0.0315	0.2907	0.2412	-0.0061	-0.1085	0.0883	0.0593	0.1819	30.7727	35.671	18.9479
44	9.9311	1.6889	-4.469	5.2033	-0.563	2.9929	0.136	-0.8103	-0.9589	0.1979	-0.1533	-0.6348	0.1202	0.3123	0.0138	0.222	0.0211	-0.0782	0.1586	0.0447	0.154	35.0798	36.9317	14.6165
45	2.551	3.8151	1.0247	8.6179	2.1365	2.3757	-0.0975	-0.0449	-0.1865	-0.5085	0.2855	0.1541	0.3148	-0.1886	-0.149	0.2285	-0.0196	-0.0914	0.1459	0.0441	0.2083	50.3616	37.0456	32.2924
46	6.0207	-0.672	1.0292	1.5025	-0.4398	1.9376	-0.0058	-0.3502	0.1634	0.1166	0.0508	-0.2618	-0.04	0.2996	-0.042	0.0791	0.0026	-0.0033	0.1808	-0.0252	0.1456	62.0341	50.5709	50.3342
47	0.5183	1.528	1.6115	7.6963	8.8301	2.031	0.2828	0.0927	0.3178	-1.1277	-0.4623	1.0208	-0.9376	-0.9328	0.1765	0.4778	0.1058	-0.0717	0.2965	0.0248	0.3639	45.0539	42.7215	33.2308
48	0.5981	0.308	0.8142	2.704	0.1298	3.0686	0.0607	-0.3425	-0.1608	-0.0391	0.0944	0.44	0.3325	-0.7272	-0.114	0.1751	-0.0083	-0.0398	0.3323	0.0528	0.2887	47.5768	35.4121	41.6023
49	8.5884	5.0599	-1.2959	5.1705	-1.2541	3.9269	0.0518	-0.2074	-0.2412	-0.0105	0.0907	0.1855	0.2599	-0.5138	-0.1067	0.1939	0.0331	-0.0447	0.2003	0.0303	0.1879	48.9016	33.7499	41.6001
50	7.287	-6.8518	3.1877	7.7152	-2.2504	3.799	-0.5356	-0.9893	-0.0394	0.6729	0.71	-0.2845	0.0575	0.161	-0.1549	0.3145	0.0449	-0.0597	0.3371	0.0415	0.2002	56.6772	39.6888	67.2392
51	6.9946	-0.9689	-1.3323	4.5766	2.8225	3.2865	-0.0643	0.0708	-0.1293	0.0556	0.1346	0.1722	0.0761	-0.2251	-0.0723	0.0735	0.0007	-0.0021	0.1267	0.0648	0.1143	42.7403	50.0123	50.1296
52	2.0628	-4.5054	0.7752	5.4413	0.6802	0.6868	-0.0108	-0.1522	-0.2961	0.0799	-0.0407	0.3904	0.2523	-0.2742	0.0282	0.1301	-0.0253	0.018	0.2198	0.0623	0.172	33.6983	45.3824	53.618
53	7.5941	-2.2774	7.8816	4.7075	-2.1793	9.1587	0.0357	-0.1569	-0.193	0.2154	0.0939	-0.151	0.1894	0.1815	-0.1297	0.1297	0.0438	0.017	0.1966	0.0335	0.119	56.4042	42.0098	58.1647
54	2.0715	2.8162	2.6493	2.6598	1.4365	1.3687	0.2149	-0.5554	-0.412	0.1697	-0.0622	-0.2304	0.1696	0.1167	-0.0904	0.2162	0.067	-0.002	0.2974	0.06	0.2434	59.7485	36.9293	54.5308
55	3.6882	-2.2773	1.0449	2.5083	-0.7946	0.9237	-0.1156	-0.3042	-0.326	0.3305	0.1624	0.0441	0.1592	0.1448	-0.0547	0.2252	0.0528	0.0019	0.2747	0.0925	0.1857	48.8515	38.2605	63.015
56	2.0326	-7.4135	-6.4324	6.7641	3.2753	5.0617	-0.36	-0.4096	-0.5995	0.1976	0.1489	-0.0486	0.5118	0.4146	0.2013	0.296	0.1058	-0.0669	0.3329	0.0812	0.2583	57.2493	32.7349	61.5439
57	8.1059	-1.8669	-2.8484	5.239	-0.1421	1.7594	-0.1899	-1.0913	-0.6954	0.2504	0.0547	-0.0431	0.3088	0.5145	0.1297	0.2669	0.0755	-0.0592	0.3323	0.086	0.133	53.2662	34.6284	59.6649

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 4 through 65 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 66 through 172 )
3	X-RAY DIFFRACTION	3	chain 'B' and (resid 1 through 16 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 17 through 51 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 52 through 67 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 68 through 80 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 81 through 100 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 101 through 112 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 113 through 127 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 3 through 30 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 31 through 50 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 51 through 85 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 86 through 96 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 97 through 127 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 128 through 154 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 155 through 167 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 168 through 180 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 1 through 16 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 17 through 31 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 32 through 51 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 52 through 67 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 68 through 80 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 81 through 100 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 101 through 112 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 113 through 127 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 6 through 17 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 18 through 30 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 31 through 50 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 51 through 73 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 74 through 85 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 86 through 111 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 112 through 127 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 128 through 138 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 139 through 152 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 153 through 170 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 1 through 16 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 17 through 36 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 37 through 51 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 52 through 67 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 68 through 80 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 81 through 88 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 89 through 100 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 101 through 115 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 116 through 127 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 7 through 30 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 31 through 73 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 74 through 87 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 88 through 139 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 140 through 169 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 1 through 16 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 17 through 36 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 37 through 51 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 52 through 67 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 68 through 80 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 81 through 100 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 101 through 112 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 113 through 126 )

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