PDB-6r9w: Crystal structure of InhA in complex with AP-124 inhibitor

ID or keywords:

Entry

Database: PDB / ID: 6r9w

Title

Crystal structure of InhA in complex with AP-124 inhibitor

Components

Enoyl-[acyl-carrier-protein] reductase [NADH]

Keywords

OXIDOREDUCTASE / Inhibitor /

complex /

antibiotic resistance

Function / homology

Function and homology information

trans-2-enoyl-CoA reductase (NADH) activity / mycolic acid biosynthetic process / fatty acid elongation / enoyl-[acyl-carrier-protein] reductase (NADH) / enoyl-[acyl-carrier-protein] reductase (NADH) activity /

NAD+ binding / peptidoglycan-based cell wall /

fatty acid binding / response to antibiotic /

plasma membrane
Similarity search - Function

Biological species

Mycobacterium tuberculosis H37Rv (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.75 Å

Authors

Takebayashi, Y. / Hinchliffe, P. / Spencer, J.

Funding support

United Kingdom, 3items

Organization	Grant number	Country
Engineering and Physical Sciences Research Council	EP/M027546/1	United Kingdom
Biotechnology and Biological Sciences Research Council	BB/L01386X/1	United Kingdom
Biotechnology and Biological Sciences Research Council	BB/M012107/1	United Kingdom

Citation

Journal: J.Chem.Inf.Model. / Year: 2020
Title: Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography.
Authors: Kamsri, P. / Hanwarinroj, C. / Phusi, N. / Pornprom, T. / Chayajarus, K. / Punkvang, A. / Suttipanta, N. / Srimanote, P. / Suttisintong, K. / Songsiriritthigul, C. / Saparpakorn, P. / ...

History

Deposition	Apr 4, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Dec 25, 2019	Provider: repository / Type: Initial release
Revision 1.1	Feb 5, 2020	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title / _citation.year / _citation_author.identifier_ORCID
Revision 1.2	Jan 24, 2024	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 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6r9w.cif.gz	887.1 KB	Display	PDBx/mmCIF format
PDB format	pdb6r9w.ent.gz	759.1 KB	Display	PDB format
PDBx/mmJSON format	6r9w.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/r9/6r9w ftp://data.pdbj.org/pub/pdb/validation_reports/r9/6r9w	HTTPS FTP

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Related structure data

Related structure data	4bqpS S: Starting model for refinement
Similar structure data	4r9r-d 1p45-1 2ntv-1 5cpb-2 5oim-1 4bgi-2 5oic-1 4uvg-1 1enz-2 5oil-1 2b36-1 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 - 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	#90 - Jun 2007 Fatty Acid Synthase similarity (3) #77 - May 2006 Glucose Oxidase similarity (1)

Deposited unit

A: Enoyl-[acyl-carrier-protein] reductase [NADH]

B: Enoyl-[acyl-carrier-protein] reductase [NADH]

C: Enoyl-[acyl-carrier-protein] reductase [NADH]

D: Enoyl-[acyl-carrier-protein] reductase [NADH]

E: Enoyl-[acyl-carrier-protein] reductase [NADH]

F: Enoyl-[acyl-carrier-protein] reductase [NADH]

hetero molecules

177 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Enoyl-[acyl-carrier-protein] reductase [NADH]

B: Enoyl-[acyl-carrier-protein] reductase [NADH]

hetero molecules

A: Enoyl-[acyl-carrier-protein] reductase [NADH]

B: Enoyl-[acyl-carrier-protein] reductase [NADH]

hetero molecules

defined by author&software
Evidence: gel filtration, tetramer
119 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Enoyl-[acyl-carrier-protein] reductase [NADH]

D: Enoyl-[acyl-carrier-protein] reductase [NADH]

hetero molecules

E: Enoyl-[acyl-carrier-protein] reductase [NADH]

F: Enoyl-[acyl-carrier-protein] reductase [NADH]

hetero molecules

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

Unit cell

Length a, b, c (Å)	100.900, 81.602, 189.415
Angle α, β, γ (deg.)	90.00, 95.52, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	Enoyl-[acyl-carrier-protein] reductase [NADH] / Enoyl-ACP reductase / FAS-II enoyl-ACP reductase / NADH-dependent 2-trans-enoyl-ACP reductase Mass: 28837.057 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis H37Rv (bacteria) Gene: inhA, Rv1484, MTCY277.05 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: P9WGR1, enoyl-[acyl-carrier-protein] reductase (NADH)
#2: Chemical	ChemComp-JVZ / (2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol Mass: 308.374 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₉H₂₀N₂O₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE / Nicotinamide adenine dinucleotide Mass: 663.425 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1031 / 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: 2.24 Å³/Da / Density % sol: 45.16 %
Crystal grow	Temperature: 292.15 K / Method: vapor diffusion, sitting drop Details: 17% w/v PEG 4000, 0.1 M ADA pH 6.8, 6 mM DMSO, 0.1 M ammonium acetate, 1% glycerol, 4.5 mM NAD

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97624 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: May 6, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97624 Å / Relative weight: 1
Reflection	Resolution: 1.75→43.32 Å / Num. obs: 152811 / % possible obs: 99.3 % / Redundancy: 6.9 % / CC_1/2: 0.997 / R_pim(I) all: 0.046 / Net I/σ(I): 10.1
Reflection shell	Resolution: 1.75→1.78 Å / Redundancy: 6.8 % / Num. unique obs: 7453 / CC_1/2: 0.765 / R_pim(I) all: 0.389 / % possible all: 98.4

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Processing

Software

Name	Version	Classification
PHENIX	(1.12_2829: ???)	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4BQP

4bqp

Resolution: 1.75→43.317 Å / SU ML: 0.21 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 21.6

	R_factor	Num. reflection	% reflection
R_free	0.2269	7638	5 %
R_work	0.1871	-	-
obs	0.1891	152796	99.17 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 1.75→43.317 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11719	0	287	1031	13037

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.017	12319
X-RAY DIFFRACTION	f_angle_d	1.48	16787
X-RAY DIFFRACTION	f_dihedral_angle_d	15.431	4460
X-RAY DIFFRACTION	f_chiral_restr	0.086	1912
X-RAY DIFFRACTION	f_plane_restr	0.01	2148

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 (%)
1.75-1.7699	0.3125	252	0.2761	4764	X-RAY DIFFRACTION	98
1.7699-1.7907	0.318	274	0.2595	4725	X-RAY DIFFRACTION	98
1.7907-1.8126	0.2711	241	0.2514	4841	X-RAY DIFFRACTION	98
1.8126-1.8355	0.2682	238	0.2358	4732	X-RAY DIFFRACTION	98
1.8355-1.8597	0.2866	244	0.2429	4872	X-RAY DIFFRACTION	99
1.8597-1.8851	0.2728	254	0.2265	4665	X-RAY DIFFRACTION	99
1.8851-1.9121	0.2689	250	0.221	4898	X-RAY DIFFRACTION	99
1.9121-1.9406	0.2513	247	0.2249	4760	X-RAY DIFFRACTION	99
1.9406-1.9709	0.2512	248	0.2113	4839	X-RAY DIFFRACTION	99
1.9709-2.0032	0.2294	234	0.2151	4768	X-RAY DIFFRACTION	99
2.0032-2.0378	0.2813	270	0.2163	4853	X-RAY DIFFRACTION	99
2.0378-2.0748	0.2599	257	0.2154	4737	X-RAY DIFFRACTION	99
2.0748-2.1147	0.2236	267	0.207	4817	X-RAY DIFFRACTION	99
2.1147-2.1579	0.2301	244	0.1925	4889	X-RAY DIFFRACTION	99
2.1579-2.2048	0.2317	230	0.1918	4843	X-RAY DIFFRACTION	99
2.2048-2.2561	0.2213	278	0.1905	4778	X-RAY DIFFRACTION	99
2.2561-2.3125	0.2181	245	0.1844	4887	X-RAY DIFFRACTION	99
2.3125-2.375	0.2232	244	0.187	4793	X-RAY DIFFRACTION	99
2.375-2.4449	0.2223	255	0.1815	4843	X-RAY DIFFRACTION	99
2.4449-2.5238	0.2185	262	0.1858	4855	X-RAY DIFFRACTION	99
2.5238-2.614	0.2237	261	0.1841	4813	X-RAY DIFFRACTION	99
2.614-2.7187	0.2357	254	0.1783	4883	X-RAY DIFFRACTION	100
2.7187-2.8424	0.2229	277	0.1782	4841	X-RAY DIFFRACTION	100
2.8424-2.9922	0.201	254	0.1694	4868	X-RAY DIFFRACTION	100
2.9922-3.1796	0.2187	269	0.1717	4856	X-RAY DIFFRACTION	100
3.1796-3.425	0.2168	285	0.1668	4908	X-RAY DIFFRACTION	100
3.425-3.7695	0.1932	254	0.1649	4898	X-RAY DIFFRACTION	100
3.7695-4.3146	0.2237	233	0.1622	4959	X-RAY DIFFRACTION	100
4.3146-5.4342	0.194	255	0.1667	4960	X-RAY DIFFRACTION	100
5.4342-43.3298	0.2447	262	0.2083	5013	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	4.1542	0.3431	1.3297	3.0492	-0.5508	2.8117	0.1525	0.6052	-0.223	-0.2764	-0.0245	-0.0119	0.2082	0.152	-0.1315	0.1091	0.0759	0.0038	0.4162	-0.0662	0.1425	5.2828	-33.8589	67.4536
2	3.2392	1.2271	1.3948	1.6338	1.5381	2.0458	0.1452	0.7086	-0.5929	-0.0647	0.0794	-0.3833	0.4673	0.4138	-0.2215	0.2201	0.1326	0.0259	0.5434	-0.0586	0.264	15.7696	-34.333	67.9347
3	8.192	-3.8015	4.1081	4.4333	-3.5443	3.7014	0.0885	0.43	0.2424	-0.1291	-0.1876	-0.3557	-0.1119	0.4251	0.0907	0.1116	0.0169	0.0792	0.395	0.0992	0.2576	19.9697	-21.6049	71.0836
4	1.3637	-0.2239	0.282	0.9005	-0.6007	1.4719	0.1201	0.2123	0.0061	-0.0963	-0.0666	-0.0701	0.0771	0.1546	0.0035	0.0377	0.0256	-0.0273	0.1922	-0.0053	0.179	12.8838	-30.3425	84.7809
5	1.4786	-0.7232	0.372	1.8812	-1.3723	2.1369	0.0589	0.168	-0.0756	-0.1015	-0.0476	0.0161	0.109	0.0178	-0.0031	0.0442	0.0023	-0.0648	0.1481	-0.0149	0.1536	1.5602	-31.4603	84.3165
6	1.1986	-0.3574	0.4708	0.7812	-0.3097	0.6209	0.1075	0.1767	-0.1205	-0.0714	-0.0902	-0.0278	0.0747	0.0955	-0.0516	0.0239	0.0105	-0.0452	0.2111	0.0227	0.1715	4.5368	-32.3098	84.5924
7	2.7026	-1.8544	1.9241	1.44	-1.1079	1.6395	-0.0172	-0.2208	-0.5815	0.0043	0.0183	-0.1021	0.2502	0.1238	-0.034	0.1237	0.0943	-0.0763	0.2677	-0.0373	0.3306	-4.1344	-48.6751	84.9291
8	2.0117	-1.1902	0.5469	2.1745	-0.0289	0.7171	0.1008	0.4077	0.0352	-0.2366	-0.1471	0.077	-0.0066	0.0505	0.025	0.0548	0.0362	-0.031	0.2814	0.0253	0.1276	-4.7431	-27.9222	72.6194
9	5.4548	0.6616	1.0683	1.3486	0.888	1.2523	0.1255	-0.1697	-0.2926	0.0108	-0.0954	-0.0419	0.1432	0.012	0.01	0.0328	0.0359	-0.0762	0.1714	-0.0206	0.1192	-9.3688	-36.3235	85.8884
10	4.4219	-0.9424	-0.0243	1.6826	0.0507	2.0657	0.04	0.5571	0.3492	-0.1271	-0.0411	-0.039	-0.1445	-0.0698	0.0555	0.0913	0.0607	-0.09	0.361	0.1228	0.1937	-23.2204	-22.6738	67.271
11	4.3385	-0.4131	-4.1121	2.3925	-1.5067	6.4783	0.1506	0.284	0.9553	0.1013	0.2249	0.2283	-0.8721	-0.4557	-0.3459	0.3114	0.1072	-0.1445	0.4862	0.0752	0.3853	-32.8611	-20.0454	66.7969
12	2.2432	0.2714	0.9599	0.9591	0.0796	0.8472	0.0393	0.3757	0.0652	-0.1571	0.0269	0.0958	0.041	-0.23	-0.0627	0.1325	0.0734	-0.1472	0.3862	-0.0131	0.2208	-36.4719	-30.3187	70.2211
13	0.6317	-0.1888	-0.0273	0.3667	0.1255	0.3651	0.0769	0.1712	0.0382	-0.0607	-0.0396	0.0758	-0.0046	-0.0232	0.1537	-0.0181	0.0379	-0.1085	0.2097	-0.0232	0.1989	-26.5706	-27.4761	85.1741
14	1.9776	-2.1105	-1.1573	4.0843	1.1011	1.0116	0.2508	0.2495	0.4203	-0.2595	-0.2115	0.0487	-0.2513	-0.2134	0.0074	0.0838	0.0812	-0.0572	0.2534	0.0439	0.2656	-22.1833	-15.4489	81.356
15	1.7128	-1.4123	-1.8279	2.0369	1.3302	2.2401	-0.0565	-0.1699	0.6147	-0.1063	-0.0091	0.1537	-0.4057	-0.225	0.0363	0.1311	0.0855	-0.0596	0.2536	0.0531	0.3934	-14.3734	-7.7005	84.8703
16	1.4167	-0.7601	0.6595	0.9043	-0.2725	0.7889	0.0835	0.3313	0.022	-0.1495	-0.0929	0.005	-0.0156	0.0399	0.0296	0.0684	0.0687	-0.0601	0.2692	0.0116	0.1242	-13.2466	-28.6451	72.5523
17	6.3568	0.9561	0.456	2.9082	-1.0435	1.4312	0.0481	-0.2464	0.3132	-0.0074	-0.1511	-0.085	-0.102	-0.0454	0.1326	0.0393	0.0413	-0.0237	0.1641	0.0257	0.119	-8.761	-20.2991	85.8945
18	3.3413	0.6222	0.1198	3.6845	0.5822	2.6994	0.2344	0.4857	0.4009	-0.3386	-0.1715	-0.0848	-0.1906	0.0478	-0.0433	0.2656	0.1129	0.0475	0.5779	0.1152	0.224	-32.9604	-26.7645	3.0636
19	0.9037	-1.56	0.6969	4.1501	-0.29	1.8079	0.1731	0.5304	0.0156	-0.463	-0.0088	0.158	0.1484	0.0999	-0.1482	0.3298	0.115	0.0051	0.6435	0.0523	0.2253	-30.9302	-36.1559	-1.0285
20	3.9404	4.3445	-2.3762	5.0359	-3.6531	5.7728	-0.0475	0.3843	-0.4016	-0.5135	-0.2033	-0.6238	0.2705	0.425	0.2556	0.2986	0.2026	0.0254	0.6567	-0.019	0.3208	-19.5159	-40.4231	5.6701
21	2.5622	1.5722	-2.0384	3.0263	-1.7664	3.1967	-0.0094	0.3442	0.0272	-0.3881	0.0306	0.208	0.3834	-0.0322	0.0248	0.2204	0.0725	-0.0857	0.4315	-0.0352	0.1895	-36.4084	-42.7335	14.6968
22	2.6845	0.279	-1.0211	1.54	-0.1568	1.7421	0.1032	0.1568	0.0969	-0.0956	-0.0391	-0.128	0.0867	0.0664	-0.074	0.1731	0.0651	-0.0441	0.345	-0.007	0.1845	-32.8962	-34.6312	19.8909
23	2.2913	-0.0307	0.4524	1.465	0.3694	1.7275	0.0178	0.1814	0.0763	-0.1955	-0.0303	0.0219	0.1664	-0.2323	0.0151	0.2065	0.0031	-0.0358	0.3396	0.0308	0.1852	-45.6595	-27.4771	14.2472
24	3.8544	-0.6812	-1.8096	4.2623	-0.1624	4.6055	-0.4413	-0.5226	-0.1478	0.4382	0.4086	0.1506	0.4126	-0.3217	0.0296	0.3107	0.0639	-0.0167	0.4841	0.137	0.279	-44.6149	-52.6399	49.8966
25	4.1399	-1.8442	-2.8752	3.6815	2.9321	8.9933	-0.1439	-0.5756	-0.9545	0.0486	0.145	0.0796	0.7796	0.7987	0.0072	0.432	0.0043	0.0044	0.4924	0.2315	0.5059	-39.8757	-61.4048	47.4333
26	3.3345	0.444	-0.1702	1.1951	0.6752	0.4451	-0.2266	0.129	-0.6584	0.0495	0.0828	0.3546	0.8517	-0.5206	0.1449	0.579	-0.1483	-0.0662	0.3549	0.1162	0.6098	-46.1097	-62.9977	38.4833
27	2.9805	-0.0791	-0.2935	1.5533	-0.2403	1.4961	0.0476	-0.0906	-0.1987	-0.0027	0.0406	0.0838	0.2082	-0.0776	-0.0673	0.1781	0.0168	-0.0947	0.3153	-0.0186	0.1902	-40.7524	-46.9241	32.5227
28	8.0298	-2.4502	0.0273	0.7897	-0.2807	1.8041	-0.2039	-0.366	-0.4632	0.1608	0.2286	-0.2309	0.1214	0.3019	-0.034	0.2091	0.0355	-0.0957	0.4347	0.0075	0.3277	-33.1542	-44.2697	43.3396
29	2.2512	-0.9636	-1.2571	1.152	0.6404	0.7167	0.0133	-0.084	0.1397	0.0136	0.0913	-0.7595	-0.0181	0.423	-0.1105	0.3073	0.1054	-0.1346	0.5834	-0.0699	0.4524	-27.3507	-35.1977	47.639
30	1.6302	-1.0703	0.7066	2.8097	-0.2354	1.5417	-0.07	-0.3388	-0.0984	0.1942	0.2133	0.059	-0.0013	-0.15	-0.1138	0.1412	0.0455	-0.0349	0.4319	0.0204	0.1652	-45.9413	-37.0919	45.2847
31	3.1762	-1.4988	1.1389	5.3779	0.1639	1.8991	-0.2889	-0.2289	-0.2883	0.4305	0.3134	0.4854	0.0576	-0.2742	-0.0361	0.3764	0.2277	0.1181	0.8637	0.1105	0.3096	-12.4749	-69.6	55.8554
32	1.6878	0.7435	-0.2588	3.3032	-0.8922	0.243	-0.1313	-0.1486	0.1841	0.1866	0.0646	0.8379	0.0211	-0.308	0.0697	0.612	0.3173	0.1141	1.102	0.0344	0.4977	-17.7442	-61.5164	59.1241
33	2.1895	1.7244	0.0276	5.314	0.6648	0.1045	-0.1881	-0.6484	0.1169	0.6938	0.2582	0.5352	0.0342	-0.1956	-0.0766	0.5438	0.2993	0.0204	0.9324	-0.0275	0.448	-12.6564	-58.2523	60.0793
34	0.0644	0.2448	-0.1644	1.1583	-0.8786	1.2318	-0.263	-0.4632	0.1758	0.5375	0.2198	-0.0625	-0.2877	-0.1001	0.0484	0.4095	0.2758	-0.1006	0.7679	-0.1294	0.3602	-6.6092	-56.2416	55.12
35	1.1832	-0.6897	0.2791	1.2559	-0.5085	1.2517	-0.1891	-0.3387	0.2066	0.247	0.211	-0.0483	-0.0715	-0.1074	0.0331	0.1974	0.1456	-0.1354	0.4939	-0.1237	0.2948	-2.349	-56.8123	44.9627
36	0.891	-0.7368	0.9301	2.174	-0.9924	1.3891	-0.214	-0.3499	0.1107	0.1772	0.2522	0.0324	-0.0813	-0.2321	0.014	0.1852	0.1254	-0.0669	0.5014	-0.0892	0.2314	-3.96	-61.4599	43.2251
37	3.0357	-3.9416	0.6263	5.3695	-0.6568	0.2258	0.3218	0.0057	0.0567	-0.6057	-0.2898	0.4762	-0.2452	-0.6424	-0.0288	0.2916	0.1086	-0.1001	0.5893	-0.0434	0.435	-15.6453	-69.6238	31.4293
38	1.2727	-1.5249	0.8578	2.1646	-1.411	1.1416	-0.2333	-0.6558	-0.1692	0.2689	0.4157	0.1938	-0.0171	-0.4439	-0.1883	0.2222	0.1058	-0.04	0.6299	0.0402	0.215	-2.1851	-75.2172	50.8823
39	5.3304	-0.4572	-0.7507	4.0214	-0.7087	0.2559	0.0196	-0.1652	-0.0489	-0.068	0.0926	0.1115	0.1256	-0.3949	-0.1088	0.1071	0.0215	-0.0503	0.38	0.0233	0.2257	-2.6952	-73.1072	34.5385
40	3.0568	0.4613	-0.4311	0.9374	-0.1696	1.2232	-0.0407	-0.139	0.8363	-0.056	-0.0523	-0.5155	-0.5942	0.2722	0.0847	0.3903	-0.0252	-0.0706	0.3558	0.0387	0.9942	17.0748	-37.1245	22.4231
41	1.1576	-0.1906	-0.1341	1.5071	-0.5119	2.0357	-0.092	-0.172	0.6694	0.0837	-0.0009	-0.2902	-0.2569	0.0421	0.1616	0.1817	0.0494	-0.1154	0.3378	-0.0928	0.5512	6.227	-46.4201	31.4654
42	2.3077	0.0569	-0.2931	2.1334	-0.4086	1.3956	-0.0318	-0.1498	0.6161	0.1516	-0.1213	-0.4413	-0.2024	0.1957	0.1625	0.1527	0.0004	-0.0361	0.2868	-0.0395	0.4123	18.6449	-57.3916	25.497

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 3 through 31 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 32 through 67 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 68 through 82 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 83 through 137 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 138 through 158 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 159 through 208 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 209 through 235 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 236 through 255 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 256 through 269 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 3 through 31 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 32 through 53 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 54 through 82 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 83 through 182 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 183 through 208 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 209 through 235 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 236 through 255 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 256 through 269 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 3 through 31 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 32 through 67 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 68 through 82 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 83 through 124 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 125 through 182 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 183 through 269 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 3 through 31 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 32 through 53 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 54 through 82 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 83 through 182 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 183 through 208 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 209 through 235 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 236 through 269 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 3 through 31 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 32 through 53 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 54 through 67 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 68 through 107 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 108 through 158 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 159 through 208 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 209 through 235 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 236 through 255 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 256 through 269 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 3 through 67 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 68 through 182 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 183 through 269 )

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