PDB-5ugt: Crystal structure of M. tuberculosis InhA inhibited by PT504

ID or keywords:

Entry

Database: PDB / ID: 5ugt

Title

Crystal structure of M. tuberculosis InhA inhibited by PT504

Components

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

Keywords

OXIDOREDUCTASE / bacterial enoyl-ACP reductase /

diphenylether /

residence time

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 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.6 Å

Authors

Eltschkner, S. / Pschibul, A. / Spagnuolo, L.A. / Yu, W. / Tonge, P.J. / Kisker, C.

Funding support

Germany, 1items

Citation

Journal: J. Am. Chem. Soc. / Year: 2017
Title: Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
Authors: Spagnuolo, L.A. / Eltschkner, S. / Yu, W. / Daryaee, F. / Davoodi, S. / Knudson, S.E. / Allen, E.K. / Merino, J. / Pschibul, A. / Moree, B. / Thivalapill, N. / Truglio, J.J. / Salafsky, J. / ...

History

Deposition	Jan 10, 2017	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Feb 15, 2017	Provider: repository / Type: Initial release
Revision 1.1	Mar 22, 2017	Group: Database references
Revision 1.2	Sep 6, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Jan 17, 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 / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	5ugt.cif.gz	422.6 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ug/5ugt ftp://data.pdbj.org/pub/pdb/validation_reports/ug/5ugt	HTTPS FTP

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Related structure data

Related structure data	5mtpC 5mtqC 5mtrC 5ugsC 5uguC 2x23S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5mtp-1 5mtq-1 4u0k-1 5g0s-d 5mtr-2 5mtq-2 4qxm-d 5g0v-d 4bge-3 3oew-1 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]

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

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

hetero molecules

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

1

Idetical with deposited unit
defined by software

Unit cell

Length a, b, c (Å)	87.924, 92.785, 180.426
Angle α, β, γ (deg.)	90.00, 97.26, 90.00
Int Tables number	5
Space group name H-M	I121

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
1	2	A
2	2	E
1	3	A
2	3	G
1	4	B
2	4	E
1	5	B
2	5	G
1	6	E
2	6	G

NCS domain segments:

Component-ID: 0 / Beg auth comp-ID: THR / Beg label comp-ID: THR / End auth comp-ID: LEU / End label comp-ID: LEU / Refine code: 0 / Auth seq-ID: 2 - 269 / Label seq-ID: 22 - 289

Dom-ID	Ens-ID	Auth asym-ID	Label asym-ID
1	1	A	A
2	1	B	B
1	2	A	A
2	2	E	C
1	3	A	A
2	3	G	D
1	4	B	B
2	4	E	C
1	5	B	B
2	5	G	D
1	6	E	C
2	6	G	D

NCS ensembles :

ID
1
2
3
4
5
6

#1: Protein	Enoyl-[acyl-carrier-protein] reductase [NADH] / Enoyl-ACP reductase / FAS-II enoyl-ACP reductase / NADH-dependent 2-trans-enoyl-ACP reductase Mass: 30726.131 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Gene: inhA, Rv1484, MTCY277.05 / Production host: Escherichia coli (E. coli) References: UniProt: P9WGR1, enoyl-[acyl-carrier-protein] reductase (NADH)
#2: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE / Nicotinamide adenine dinucleotide Mass: 663.425 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#3: Chemical	ChemComp-XTW / 2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol Mass: 341.792 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₈H₁₆ClN₃O₂
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 133 / 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: 3.1 Å³/Da / Density % sol: 58.59 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7 / Details: 2 M sodium acetate, pH 7.0

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.918409 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 14, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.918409 Å / Relative weight: 1
Reflection	Resolution: 2.6→46.58 Å / Num. obs: 43766 / % possible obs: 98.6 % / Redundancy: 3.5 % / CC_1/2: 0.994 / R_merge(I) obs: 0.141 / R_pim(I) all: 0.089 / Net I/σ(I): 7.9
Reflection shell	Resolution: 2.6→2.7 Å / Redundancy: 3.6 % / Num. unique obs: 4566 / CC_1/2: 0.299 / % possible all: 98.5

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0155	refinement
Aimless		data scaling
PHASER		phasing
Coot		model building
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2x23

2x23

Resolution: 2.6→46.58 Å / Cor.coef. F_o:F_c: 0.951 / Cor.coef. F_o:F_c free: 0.932 / SU B: 35.777 / SU ML: 0.339 / Cross valid method: FREE R-VALUE / ESU R: 0.562 / ESU R Free: 0.285 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23947	2159	4.9 %	RANDOM
R_work	0.21066	-	-	-
obs	0.21213	41604	98.52 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 74.339 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.02 Å²	-0 Å²	0.2 Å²
2-	-	-0.51 Å²	0 Å²
3-	-	-	1.43 Å²

Refinement step

Cycle: 1 / Resolution: 2.6→46.58 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7916	0	272	133	8321

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.017	0.019	8380
X-RAY DIFFRACTION	r_bond_other_d	0.003	0.02	8043
X-RAY DIFFRACTION	r_angle_refined_deg	1.983	1.98	11420
X-RAY DIFFRACTION	r_angle_other_deg	1.139	3.002	18459
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.803	5	1061
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.238	23.885	314
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.624	15	1317
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.082	15	52
X-RAY DIFFRACTION	r_chiral_restr	0.103	0.2	1299
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.021	9818
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	1850
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.438	2.5	4252
X-RAY DIFFRACTION	r_mcbond_other	1.426	2.494	4243
X-RAY DIFFRACTION	r_mcangle_it	2.431	3.739	5300
X-RAY DIFFRACTION	r_mcangle_other	2.419	3.735	5297
X-RAY DIFFRACTION	r_scbond_it	1.809	2.784	4128
X-RAY DIFFRACTION	r_scbond_other	1.809	2.785	4129
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	2.787	4.136	6106
X-RAY DIFFRACTION	r_long_range_B_refined	6.046	30.587	9244
X-RAY DIFFRACTION	r_long_range_B_other	6.042	30.539	9234
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	15924	0.05
1	2	B	15924	0.05
2	1	A	16428	0.06
2	2	E	16428	0.06
3	1	A	15936	0.06
3	2	G	15936	0.06
4	1	B	15960	0.05
4	2	E	15960	0.05
5	1	B	15918	0.06
5	2	G	15918	0.06
6	1	E	16030	0.07
6	2	G	16030	0.07

LS refinement shell

Resolution: 2.6→2.667 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.383	148	-
R_work	0.391	3076	-
obs	-	-	98.23 %

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	5.1658	-0.7191	-0.82	3.2278	-0.1936	5.7789	-0.0387	-0.6611	-0.5272	0.443	0.2184	-0.3953	0.7456	0.2405	-0.1797	0.7395	0.0873	0.2206	0.1176	0.1315	0.843	-26.662	-3.5257	-24.8315
2	8.0148	-1.1274	5.4055	2.758	-0.4781	3.6825	0.7577	0.6116	-0.8507	-0.554	-0.2559	0.1256	0.4153	0.4185	-0.5017	0.862	0.0523	0.15	0.3059	0.0763	0.9838	-27.2198	-11.9067	-32.0046
3	4.4889	2.0014	1.5493	5.3703	-1.7629	6.413	-0.0904	-0.1968	-0.5062	-0.1909	0.1327	0.4545	0.8374	-0.5485	-0.0424	0.7771	-0.0341	0.1227	0.207	0.079	0.8133	-37.7471	-11.7407	-31.0636
4	2.617	-0.5146	1.2825	3.4085	-1.4828	1.583	-0.146	-0.1035	-0.6132	-0.4117	0.2934	0.4298	0.6636	-0.1757	-0.1474	0.7182	-0.0548	0.2861	0.0296	0.0168	0.7815	-38.234	4.5206	-36.9241
5	5.4296	-0.1617	3.1338	3.0775	-0.7493	2.1566	0.2868	-0.0773	-0.6809	-0.265	-0.1817	0.0762	-0.1053	0.2433	-0.1051	0.6777	-0.1786	0.1851	0.2809	0.2659	0.7332	-28.2605	5.6219	-33.1022
6	3.0975	-0.7572	-4.6973	0.6376	0.4225	8.468	0.1935	0.3535	-0.2918	-0.4634	-0.3209	0.3976	0.3867	0.2845	0.1275	0.8587	0.0167	0.1126	1.068	-0.0123	0.9767	-19.001	10.7183	-47.0693
7	1.1469	-3.3838	-0.7483	10.2327	2.2689	0.5061	0.2663	0.0144	0.0563	-0.8979	-0.1856	-0.4231	-0.188	-0.0259	-0.0807	0.441	0.1415	0.1014	0.4138	0.0972	0.5785	-16.6934	12.7248	-32.9608
8	2.0382	-1.9438	1.8403	4.6686	-0.1706	2.5639	0.1939	-0.2254	-0.0934	0.4679	0.1201	-0.485	0.5651	-0.2487	-0.314	0.4275	0.0911	0.193	0.1292	0.1322	0.6785	-28.2224	12.2205	-25.556
9	3.0301	-1.6731	-0.5517	5.096	-1.7891	3.0221	-0.0324	0.6138	0.0815	-0.654	0.2332	0.8699	0.0315	-0.4935	-0.2008	0.6069	-0.2041	-0.239	0.4716	0.0813	0.8376	-54.9057	30.8663	-57.0306
10	0.4056	-0.1549	-0.7265	4.1652	1.6243	1.8387	-0.1263	0.5363	-0.0519	-0.5499	0.0275	0.5754	0.3084	-0.9186	0.0988	0.8991	-0.3005	-0.3884	0.7333	0.0286	1.1493	-59.7158	22.1707	-61.5538
11	1.7591	0.8139	-1.17	4.1486	-1.9945	3.7613	-0.0258	0.5499	-0.603	-1.3366	-0.2714	0.4541	0.8363	0.0944	0.2972	0.9314	-0.1275	-0.2477	0.6071	-0.0586	0.9242	-48.657	18.9965	-63.2335
12	1.4315	-0.5866	1.6827	4.4337	-0.3703	2.0391	0.077	-0.2419	-0.3273	-0.8702	0.2777	1.0414	0.1988	-0.3633	-0.3547	0.67	-0.346	0.0335	0.3268	0.0617	0.9266	-48.8955	10.1149	-48.1133
13	3.3974	0.8586	-3.4415	4.3687	-3.4637	6.6822	0.1281	-0.1132	0.0828	-0.5972	0.3176	1.0719	0.4275	0.3382	-0.4457	0.2879	-0.1287	0.0165	0.2854	-0.0117	0.6229	-46.0737	22.7642	-45.1261
14	2.2827	-1.9235	1.8108	3.3818	0.0006	2.8031	0.324	0.1506	-0.4474	-0.4564	-0.0864	0.5802	0.1711	0.0816	-0.2376	0.3942	-0.1548	0.0593	0.1269	0.008	0.6178	-40.1678	17.4509	-47.6624
15	8.0225	5.8872	-7.3136	4.5688	-4.9736	7.4461	-0.4608	1.3438	1.0213	-0.3693	0.9653	0.8433	0.597	-1.3596	-0.5045	0.3362	-0.1049	0.0836	0.3095	0.0483	0.6619	-45.5331	27.2857	-48.2853
16	0.4501	-2.4505	-0.1706	24.4509	-10.4002	11.7444	-0.0158	0.0919	-0.0313	0.1372	-0.388	0.0692	-0.0287	-0.224	0.4037	0.4364	-0.1042	-0.0452	0.5429	0.0596	0.7767	-62.455	18.8479	-42.0918
17	1.355	2.7971	0.7589	7.8173	-3.9439	16.1034	-0.3342	0.0821	-0.0378	-0.9415	0.6685	0.0713	-0.1758	-0.5765	-0.3343	0.7515	-0.0631	-0.0158	0.8914	0.0956	0.7419	-63.8435	20.1195	-30.709
18	3.2306	3.0448	-1.7798	3.0795	-1.9869	6.2406	0.2909	-0.4369	0.0919	0.2614	-0.1854	0.4084	0.6479	-0.6041	-0.1055	0.3499	-0.0411	0.0615	0.6052	0.0656	0.7571	-56.9207	30.5398	-34.4344
19	0.0063	0.0501	-0.0257	2.9234	0.6676	1.1627	0.021	0.0398	0.0211	-0.5208	0.2284	0.1361	-0.1404	-0.3802	-0.2494	0.3348	0.0206	-0.0352	0.4232	0.055	0.5567	-45.4838	34.5926	-50.7128
20	7.8213	1.6023	6.5682	2.7966	2.4385	6.0007	-0.1518	-0.5214	0.0935	0.4809	-0.3058	0.9203	0.1131	-0.5332	0.4576	0.2118	-0.0436	0.2126	0.2683	0.1122	0.6307	-46.0409	30.1884	-35.3365
21	3.0327	-0.2792	0.3436	4.5752	-0.9798	3.9539	-0.1835	0.1317	0.7346	-0.1689	0.1372	0.2493	-0.5629	-0.0816	0.0463	0.2667	0.0419	0.0987	0.0609	0.0122	0.6005	-35.1883	56.401	-41.3084
22	1.5412	-0.3233	-0.2942	4.1862	-0.7518	2.8371	-0.3509	-0.2633	0.3035	0.6819	0.271	-0.0153	-0.2617	0.0589	0.0799	0.2923	0.0845	0.1368	0.0578	-0.0528	0.4847	-31.748	42.258	-29.9061
23	9.4069	-0.7846	2.5189	3.3429	-0.1776	2.4187	-0.0329	0.5459	0.2878	-0.0578	0.0607	-0.0822	-0.1322	0.19	-0.0278	0.2672	-0.037	0.1167	0.0701	0.0596	0.3427	-31.0729	42.5649	-41.4879
24	0.4936	-0.5638	-1.1344	7.6974	4.5883	4.1524	-0.0025	-0.064	-0.1478	-0.4534	-0.4255	0.4692	-0.1748	-0.0475	0.428	0.6094	0.0159	-0.0637	0.6516	0.0204	0.7443	-11.9564	38.695	-40.116
25	1.2606	-2.0629	-0.4635	3.4271	0.7733	0.176	-0.3643	-0.2133	0.417	0.6436	0.5059	-0.5788	0.1346	0.1399	-0.1416	0.657	-0.0214	0.0683	0.7271	0.0028	0.6589	-20.6559	31.6872	-45.6709
26	0.6522	1.7663	0.2529	5.3979	-0.4555	3.2522	-0.1951	0.0821	-0.0282	-0.587	0.0293	-0.1264	0.0644	-0.0129	0.1657	0.173	0.0083	0.141	0.2206	0.0257	0.4189	-34.4414	35.4901	-46.8148
27	1.3487	1.0111	-0.1841	2.4979	-0.8956	2.0274	0.0789	-0.7445	-0.4343	1.1937	-0.1631	-0.3425	0.1917	0.1368	0.0842	1.14	0.1763	0.035	0.6732	0.1355	0.6658	-26.3991	18.2527	-5.23
28	1.6809	2.5308	0.3797	6.1901	1.8677	0.8714	0.2819	-0.4024	0.2104	0.3673	-0.2166	-0.0751	-0.0022	-0.052	-0.0653	0.8205	0.0531	-0.0434	0.7558	0.0008	0.6023	-25.831	26.4705	2.2251
29	0.751	0.4535	0.7769	0.3169	0.5163	0.8606	0.0517	-0.3798	-0.0061	0.1543	-0.0708	-0.0046	0.1208	-0.2091	0.019	1.1784	0.1375	-0.0658	0.7968	0.0161	0.636	-21.8152	28.3042	-1.0521
30	3.9733	-0.8739	-0.0393	1.2555	-0.7124	0.9351	-0.0023	-0.5496	0.3832	0.9276	-0.2949	-0.5999	-0.2618	0.809	0.2972	1.2236	0.0436	-0.2638	0.8538	0.0448	0.7431	-17.0679	29.3972	-7.7784
31	2.4891	-1.0651	-0.5263	4.5091	-0.4506	1.8252	-0.1673	-0.9956	0.5234	1.3078	0.1971	-0.4745	-0.0068	-0.1414	-0.0297	0.6376	0.0559	0.0794	0.5482	-0.1284	0.4581	-29.3387	38.9321	-15.8595
32	0.8446	-0.9516	0.2808	4.5402	-1.318	3.1356	0.0375	-0.2848	-0.1517	0.7894	0.0689	-0.1305	0.1495	-0.0067	-0.1063	0.4455	0.0218	0.1098	0.2578	0.0376	0.4658	-28.095	27.545	-21.0259
33	8.2743	-5.8339	4.3297	6.2006	-7.1559	10.9307	0.0905	0.071	-0.2641	0.0824	-0.04	0.4045	-0.2091	0.0785	-0.0505	0.628	-0.0348	0.1115	0.5738	-0.0238	0.5584	-42.0859	30.3808	-7.5271
34	0.1204	1.5551	0.6871	20.734	9.2002	4.0946	0.039	0.0026	0.0344	-0.4244	-0.2539	0.407	-0.1876	-0.2318	0.2148	0.7223	-0.036	0.0753	1.016	0.0611	0.5998	-51.4458	28.3898	-14.5355
35	1.1237	1.1988	-0.7583	2.4213	-0.0232	5.3384	0.0419	-0.4756	-0.3968	0.6319	-0.1109	0.1382	0.4032	-0.2127	0.069	0.6331	0.1462	0.3926	0.5123	0.3824	0.6772	-35.5599	15.9385	-15.7947
36	4.2623	0.7246	4.5532	7.8413	1.7795	5.0284	-0.6175	-0.5536	0.4812	0.7276	0.0531	0.3697	-0.396	-0.6134	0.5644	0.5554	-0.002	0.2198	0.3389	0.1126	0.4555	-40.2526	19.3441	-24.1447

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 31
2	X-RAY DIFFRACTION	2	A	32 - 53
3	X-RAY DIFFRACTION	3	A	54 - 81
4	X-RAY DIFFRACTION	4	A	82 - 182
5	X-RAY DIFFRACTION	5	A	183 - 200
6	X-RAY DIFFRACTION	6	A	201 - 224
7	X-RAY DIFFRACTION	7	A	225 - 235
8	X-RAY DIFFRACTION	8	A	236 - 269
9	X-RAY DIFFRACTION	9	B	2 - 31
10	X-RAY DIFFRACTION	10	B	32 - 67
11	X-RAY DIFFRACTION	11	B	68 - 99
12	X-RAY DIFFRACTION	12	B	100 - 137
13	X-RAY DIFFRACTION	13	B	138 - 158
14	X-RAY DIFFRACTION	14	B	159 - 182
15	X-RAY DIFFRACTION	15	B	183 - 194
16	X-RAY DIFFRACTION	16	B	195 - 203
17	X-RAY DIFFRACTION	17	B	211 - 217
18	X-RAY DIFFRACTION	18	B	218 - 235
19	X-RAY DIFFRACTION	19	B	236 - 255
20	X-RAY DIFFRACTION	20	B	256 - 269
21	X-RAY DIFFRACTION	21	E	2 - 99
22	X-RAY DIFFRACTION	22	E	100 - 182
23	X-RAY DIFFRACTION	23	E	183 - 200
24	X-RAY DIFFRACTION	24	E	201 - 217
25	X-RAY DIFFRACTION	25	E	218 - 223
26	X-RAY DIFFRACTION	26	E	224 - 269
27	X-RAY DIFFRACTION	27	G	2 - 31
28	X-RAY DIFFRACTION	28	G	32 - 53
29	X-RAY DIFFRACTION	29	G	54 - 67
30	X-RAY DIFFRACTION	30	G	68 - 99
31	X-RAY DIFFRACTION	31	G	100 - 137
32	X-RAY DIFFRACTION	32	G	138 - 193
33	X-RAY DIFFRACTION	33	G	194 - 203
34	X-RAY DIFFRACTION	34	G	213 - 221
35	X-RAY DIFFRACTION	35	G	222 - 255
36	X-RAY DIFFRACTION	36	G	256 - 269

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