PDB-5ugs: Crystal structure of M. tuberculosis InhA inhibited by PT501

ID or keywords:

Entry

Database: PDB / ID: 5ugs

Title

Crystal structure of M. tuberculosis InhA inhibited by PT501

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: 2.8 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	5ugs.cif.gz	607.8 KB	Display	PDBx/mmCIF format
PDB format	pdb5ugs.ent.gz	506.4 KB	Display	PDB format
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Validation report

Summary document	5ugs_validation.pdf.gz	3.8 MB	Display	wwPDB validaton report
Full document	5ugs_full_validation.pdf.gz	3.8 MB	Display
Data in XML	5ugs_validation.xml.gz	63.7 KB	Display
Data in CIF	5ugs_validation.cif.gz	82.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ug/5ugs ftp://data.pdbj.org/pub/pdb/validation_reports/ug/5ugs	HTTPS FTP

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Related structure data

Related structure data	5mtpC 5mtqC 5mtrC 5ugtC 5uguC 2x23S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5ois-d 2x23-d 1bvr-3 5oit-d 5coq-d 5g0t-d 5cpb-1 4u0k-1 2x22-1 1eny-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	#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]

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

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

hetero molecules

191 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]

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

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

hetero molecules

defined by author&software
127 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

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

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

hetero molecules

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

Unit cell

Length a, b, c (Å)	91.920, 130.359, 176.360
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P2₁22₁

Components on special symmetry positions

ID	Model	Components
1	1	D-432- HOH

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

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

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15

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Protein , 1 types, 6 molecules ABEGCD

#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.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis / Gene: inhA, Rv1484, MTCY277.05 / Production host: Escherichia coli (E. coli) References: UniProt: P9WGR1, enoyl-[acyl-carrier-protein] reductase (NADH)

#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.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycobacterium tuberculosis / Gene: inhA, Rv1484, MTCY277.05 / Production host:

Escherichia coli (E. coli)
References: UniProt: P9WGR1, enoyl-[acyl-carrier-protein] reductase (NADH)

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Non-polymers , 5 types, 248 molecules

#2: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE Mass: 663.425 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#3: Chemical	ChemComp-XT5 / 5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol Mass: 321.373 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₁₉H₁₉N₃O₂
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 10 / 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: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 224 / 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: 2.87 Å³/Da / Density % sol: 57.08 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8 / Details: 0.1 M Tris/HCl, pH 8.0; 2.5 M NaCl

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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: Oct 17, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.918409 Å / Relative weight: 1
Reflection	Resolution: 2.8→46.3 Å / Num. obs: 52514 / % possible obs: 99.5 % / Redundancy: 3.7 % / R_merge(I) obs: 0.129 / Net I/σ(I): 9.1
Reflection shell	Resolution: 2.8→2.89 Å / Redundancy: 3.9 % / R_merge(I) obs: 0.629 / Mean I/σ(I) obs: 1.9 / CC_1/2: 0.587 / % possible all: 98.9

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2x23

2x23

Resolution: 2.8→46.3 Å / Cor.coef. F_o:F_c: 0.924 / Cor.coef. F_o:F_c free: 0.897 / SU B: 33.272 / SU ML: 0.309 / Cross valid method: FREE R-VALUE / ESU R Free: 0.351 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2437	2576	4.9 %	RANDOM
R_work	0.20604	-	-	-
obs	0.20786	49906	99.33 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 38.275 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.04 Å²	0 Å²	-0 Å²
2-	-	-1.01 Å²	-0 Å²
3-	-	-	0.97 Å²

Refinement step

Cycle: 1 / Resolution: 2.8→46.3 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11976	0	443	224	12643

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.016	0.019	12719
X-RAY DIFFRACTION	r_bond_other_d	0.007	0.02	12212
X-RAY DIFFRACTION	r_angle_refined_deg	1.665	1.984	17343
X-RAY DIFFRACTION	r_angle_other_deg	1.076	3.002	28020
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.075	5	1616
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.841	23.908	476
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.516	15	1992
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.385	15	79
X-RAY DIFFRACTION	r_chiral_restr	0.088	0.2	1964
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	14950
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	2809
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	0.636	2.248	6452
X-RAY DIFFRACTION	r_mcbond_other	0.63	2.246	6439
X-RAY DIFFRACTION	r_mcangle_it	0.998	3.37	8049
X-RAY DIFFRACTION	r_mcangle_other	0.994	3.369	8044
X-RAY DIFFRACTION	r_scbond_it	0.657	2.356	6264
X-RAY DIFFRACTION	r_scbond_other	0.657	2.356	6265
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	1.038	3.518	9265
X-RAY DIFFRACTION	r_long_range_B_refined	1.971	27.116	13964
X-RAY DIFFRACTION	r_long_range_B_other	1.971	27.116	13965
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	16104	0.08
1	2	B	16104	0.08
2	1	A	16230	0.08
2	2	E	16230	0.08
3	1	A	16264	0.07
3	2	G	16264	0.07
4	1	A	16476	0.05
4	2	C	16476	0.05
5	1	A	16194	0.08
5	2	D	16194	0.08
6	1	B	16338	0.06
6	2	E	16338	0.06
7	1	B	16390	0.06
7	2	G	16390	0.06
8	1	B	16120	0.07
8	2	C	16120	0.07
9	1	B	16340	0.06
9	2	D	16340	0.06
10	1	E	16454	0.06
10	2	G	16454	0.06
11	1	E	16190	0.07
11	2	C	16190	0.07
12	1	E	16552	0.05
12	2	D	16552	0.05
13	1	G	16224	0.07
13	2	C	16224	0.07
14	1	G	16426	0.05
14	2	D	16426	0.05
15	1	C	16152	0.08
15	2	D	16152	0.08

LS refinement shell

Resolution: 2.802→2.874 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.311	203	-
R_work	0.305	3581	-
obs	-	-	99.19 %

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	1.8559	0.6892	-0.2754	1.4715	-0.2662	1.664	0.1223	0.3192	0.145	-0.3678	-0.1518	-0.0095	-0.0832	0.0734	0.0295	0.2713	0.0863	-0.0476	0.2059	-0.0117	0.1193	36.2584	-36.3657	-78.0432
2	0.9579	0.0422	-0.6435	0.4313	-0.0611	0.9956	-0.0073	0.2846	-0.0259	-0.1565	-0.0596	0.0433	0.0024	-0.1043	0.0669	0.1423	0.0465	-0.1076	0.1261	-0.0374	0.107	28.4341	-41.5802	-64.9981
3	1.4305	0.3669	0.318	0.8705	-0.0271	0.9728	-0.0138	0.0971	0.2508	-0.0987	-0.0187	-0.1415	-0.1816	-0.0182	0.0326	0.1732	0.0391	-0.0389	0.063	0.0087	0.1469	39.3218	-30.1847	-58.2714
4	0.4604	0.0652	0.1571	2.7208	0.4726	2.7637	0.0315	-0.0333	-0.0723	0.1867	-0.0363	0.1607	-0.0213	-0.0005	0.0048	0.1228	-0.0293	0.0078	0.1922	0.0119	0.1887	8.7161	-48.3856	-31.733
5	4.0783	1.1867	2.4188	0.8326	-0.366	4.7476	0.0704	-0.1606	0.0284	0.0022	0.0198	0.2202	0.4502	-0.4265	-0.0902	0.1935	-0.0163	0.0572	0.1927	0.0044	0.3358	0.5502	-52.3035	-37.792
6	2.872	-1.6313	1.66	1.4173	-2.1278	3.8397	0.0845	-0.3161	0.0035	-0.1708	0.1812	0.1426	0.3795	-0.1736	-0.2657	0.1014	-0.0683	-0.0226	0.2105	-0.0543	0.3069	0.5734	-46.9471	-40.1819
7	1.4527	-1.4877	-0.3726	3.0464	0.6957	1.2194	0.0762	-0.01	-0.1055	-0.1041	-0.0806	0.3273	-0.2101	-0.2462	0.0044	0.0633	-0.004	-0.039	0.1867	-0.0138	0.2503	3.5121	-39.7665	-42.5072
8	0.7137	0.3048	0.1203	0.5054	-0.3895	0.6638	-0.0104	0.0778	-0.1354	-0.0604	0.0444	0.0344	0.0965	-0.1574	-0.0339	0.0731	-0.0329	-0.0505	0.1712	-0.1021	0.2238	16.7433	-46.361	-50.5062
9	2.4567	0.1525	-0.9318	0.0273	-0.194	1.4207	0.0042	0.093	-0.1733	0.0036	-0.0009	-0.0089	0.0274	-0.0637	-0.0033	0.1146	-0.0089	-0.1019	0.0577	-0.0167	0.1092	19.2432	-44.0356	-44.8341
10	1.5706	1.6576	0.9132	1.8897	0.947	0.5333	0.1295	0.0759	-0.3516	-0.0901	0.0646	-0.3115	0.093	0.0373	-0.1941	0.3525	0.011	-0.0347	0.3553	-0.0922	0.3477	24.526	-64.7795	-45.9456
11	2.0203	0.0639	-1.3673	3.1278	-0.9113	1.5422	-0.216	-0.1169	-0.2129	0.0793	0.1537	0.0387	0.2516	-0.1461	0.0623	0.1192	-0.0145	-0.0627	0.1222	0.0075	0.1164	24.335	-49.3825	-33.5217
12	2.3496	-0.4556	-0.2737	1.4874	0.5601	1.3321	-0.0318	-0.4695	0.1522	0.3137	-0.0057	0.0335	0.0597	-0.0341	0.0376	0.2265	0.0239	-0.0775	0.2586	-0.0131	0.076	35.0519	-36.2812	-11.5821
13	0.1441	-0.7291	0.0867	3.7766	-0.5112	0.4161	-0.0507	-0.0098	0.0354	0.1615	-0.0641	-0.1324	-0.0654	0.0259	0.1148	0.207	0.0276	-0.0503	0.2724	0.0093	0.1629	44.6394	-48.078	-8.9127
14	1.6505	0.1308	-1.259	0.3255	-0.4291	1.4594	-0.0223	-0.353	0.1594	0.143	0.0851	-0.1076	-0.0102	0.0973	-0.0628	0.1724	0.0325	-0.1208	0.1895	-0.0512	0.1285	47.2512	-39.8367	-23.5451
15	1.462	-0.1445	-0.683	0.0429	0.1205	1.5992	-0.1028	-0.2643	0.0303	0.0352	-0.0097	0.015	-0.0225	-0.0154	0.1125	0.1218	0.0176	-0.0788	0.085	-0.0481	0.1061	39.4229	-40.4829	-29.0068
16	4.3519	0.7089	2.5028	3.1781	0.5154	1.4871	-0.2473	0.1096	0.2642	0.0028	0.1131	0.0421	-0.2278	0.0787	0.1342	0.1982	0.0053	-0.011	0.1713	-0.0082	0.1833	42.4179	-19.6229	-32.521
17	2.2387	-0.594	-0.7077	0.3569	0.7699	1.9552	-0.0027	-0.1924	0.079	-0.029	-0.0015	-0.0121	-0.1445	-0.0593	0.0042	0.1596	0.0253	-0.0659	0.0572	-0.0479	0.063	28.1038	-34.6276	-31.4299
18	0.741	0.1551	-0.1393	2.7368	0.4022	0.7517	-0.0078	0.1172	-0.0665	-0.1445	0.0096	-0.155	0.0149	-0.0451	-0.0018	0.1195	0.0243	0.0069	0.1665	-0.0152	0.1974	63.4913	-46.3269	-57.7824
19	1.7654	-0.4283	0.8627	0.2401	0.3108	2.5359	-0.0626	-0.027	0.04	0.0479	0.0408	-0.0545	0.1379	0.067	0.0218	0.1423	-0.0014	0.0143	0.1672	-0.0015	0.2567	71.7647	-49.6003	-51.6732
20	1.6674	1.5842	0.7963	2.3157	-0.3425	4.1776	0.1139	0.1253	0.0055	0.1693	-0.0232	-0.3897	-0.3111	0.5008	-0.0907	0.0628	0.0099	0.0302	0.155	-0.0143	0.3742	72.0414	-39.4293	-47.4952
21	0.6926	-0.3703	-0.2271	0.3111	0.4791	1.3984	-0.0683	-0.0869	0.0503	0.0548	0.0725	-0.0899	0.0785	0.069	-0.0042	0.0726	0.0204	-0.0326	0.1191	-0.0347	0.2676	59.4767	-43.3394	-39.0875
22	1.8719	0.1171	-1.287	2.5448	0.0794	1.9469	-0.0584	0.0298	-0.053	-0.1678	0.0284	-0.0506	0.1553	0.0304	0.03	0.0789	0.0318	-0.0798	0.0486	-0.0421	0.1392	52.1285	-43.3746	-45.2896
23	2.8638	-0.1549	3.0796	1.8332	-1.1089	3.8007	0.247	-0.1359	-0.0819	0.1973	-0.0381	0.0966	0.2385	-0.1607	-0.2089	0.3152	0.0514	-0.0128	0.3274	0.0089	0.3079	50.3311	-64.0367	-40.6808
24	2.1547	-0.8044	0.203	1.1805	0.9133	1.8041	-0.0882	0.0565	-0.2284	-0.0505	0.019	0.0326	0.1034	0.1162	0.0692	0.1057	0.0492	0.009	0.0578	-0.0519	0.1422	47.2484	-49.7751	-55.3554
25	0.578	0.0153	0.8537	3.4311	0.3709	1.5891	0.0529	0.0992	0.0677	0.0093	-0.05	0.2892	0.0148	-0.0114	-0.0029	0.1048	0.0095	0.0334	0.2075	-0.0272	0.2028	15.6521	8.3353	0.486
26	0.7451	-0.7631	0.2814	0.8219	0.0576	3.7964	-0.1415	0.0141	-0.069	0.1001	-0.0633	0.1355	-0.1371	-0.0065	0.2048	0.1613	-0.0484	0.0434	0.2142	-0.0563	0.2619	10.8799	11.6772	9.7635
27	0.9165	-0.1296	1.6826	1.5403	-1.3915	4.0529	0.1453	-0.1048	0.0444	0.0286	-0.1072	0.2194	0.145	-0.1727	-0.0382	0.1363	-0.0168	0.0337	0.2112	-0.0462	0.193	12.0554	6.4268	11.3729
28	4.2541	1.6753	4.0402	2.3185	1.5847	5.6442	0.2153	-0.0901	-0.1825	0.088	-0.0749	0.1566	-0.0446	-0.1702	-0.1404	0.172	-0.044	0.0475	0.1911	-0.0022	0.1935	12.4966	-3.1394	15.4806
29	3.0877	0.9341	1.7197	1.1425	1.0059	1.2966	0.0778	-0.322	0.0796	0.1162	-0.121	0.205	0.0111	-0.1586	0.0432	0.1777	-0.0937	0.1315	0.1997	-0.0327	0.1466	27.3609	5.1085	15.5279
30	4.9164	2.4286	0.9391	3.8201	0.3451	1.0625	0.1303	-0.0441	0.0207	0.1455	-0.0272	0.0241	-0.0511	-0.08	-0.1031	0.1133	0.0338	0.0656	0.061	-0.0007	0.0572	31.7499	6.2371	5.0933
31	2.5402	-0.1561	0.7156	0.0136	-0.0939	0.8403	0.124	-0.1223	0.0522	-0.0027	-0.0249	0.0042	-0.0152	-0.0446	-0.0991	0.1419	-0.0432	0.0667	0.0932	-0.0152	0.0366	31.0571	4.2949	7.4554
32	1.6309	-1.2447	-1.226	2.3221	0.6713	3.2073	0.1221	-0.1145	0.2043	0.0814	0.0649	-0.0794	-0.0532	0.0054	-0.187	0.18	-0.0478	0.0295	0.1688	-0.0234	0.2017	33.358	26.396	9.2726
33	2.1891	-0.1866	0.0878	1.0581	-0.2273	1.7075	0.1153	0.012	0.2961	-0.2133	-0.1414	0.1762	-0.1238	-0.097	0.026	0.124	0.0505	0.0176	0.0672	-0.0259	0.1179	31.3827	11.1623	-4.5914
34	2.6649	0.6545	0.2417	3.5979	-0.3785	2.0367	0.098	-0.1772	-0.2158	0.3521	-0.2061	-0.5614	0.1073	0.1986	0.1082	0.127	-0.0672	-0.0546	0.2911	0.0611	0.0966	64.2566	-1.7639	24.2153
35	2.1737	-1.4404	-1.9574	1.5447	0.921	2.0113	-0.2339	-0.2295	-0.1684	0.4939	0.0745	0.0569	0.0202	0.2231	0.1593	0.3054	-0.1337	-0.0763	0.4248	0.0374	0.1385	59.8085	-5.1761	33.7313
36	1.6779	0.1376	-0.4966	2.3051	1.2877	1.5635	-0.0609	-0.5075	0.1494	0.4169	-0.0707	0.1285	0.0152	0.2073	0.1316	0.2442	-0.0839	-0.0238	0.4124	-0.0176	0.072	55.8969	4.7913	34.9089
37	2.5002	0.0205	0.7692	0.2193	0.1458	0.5715	0.0959	-0.3931	-0.0753	0.13	-0.1143	-0.0054	0.0638	-0.0274	0.0184	0.2447	-0.0923	0.0045	0.228	0.0354	0.0375	46.6133	1.0051	21.4792
38	2.6293	-0.2678	0.7794	0.0697	0.1539	1.5127	0.046	-0.2476	0.0259	-0.0019	0.0609	-0.026	0.0094	0.0334	-0.107	0.1347	-0.0648	0.0399	0.1404	0.0044	0.0418	49.2919	2.2132	16.4439
39	3.0705	-0.2046	-2.5047	2.6247	-1.1003	3.138	-0.0647	0.0271	-0.2718	0.0697	-0.162	-0.0036	-0.1629	-0.1987	0.2267	0.3238	-0.0845	-0.0355	0.253	0.0362	0.2191	44.9269	-19.179	14.418
40	2.0189	-1.0116	0.128	0.7961	-0.6531	2.0553	0.0862	-0.1691	-0.2085	-0.0079	-0.0472	0.0165	0.1369	0.0556	-0.039	0.1466	-0.054	-0.0383	0.1297	0.0675	0.1231	58.5851	-4.6157	8.6955

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 67
2	X-RAY DIFFRACTION	2	A	68 - 202
3	X-RAY DIFFRACTION	3	A	203 - 269
4	X-RAY DIFFRACTION	4	B	2 - 31
5	X-RAY DIFFRACTION	5	B	32 - 53
6	X-RAY DIFFRACTION	6	B	54 - 67
7	X-RAY DIFFRACTION	7	B	68 - 99
8	X-RAY DIFFRACTION	8	B	100 - 158
9	X-RAY DIFFRACTION	9	B	159 - 201
10	X-RAY DIFFRACTION	10	B	202 - 225
11	X-RAY DIFFRACTION	11	B	226 - 269
12	X-RAY DIFFRACTION	12	E	2 - 67
13	X-RAY DIFFRACTION	13	E	68 - 82
14	X-RAY DIFFRACTION	14	E	83 - 137
15	X-RAY DIFFRACTION	15	E	138 - 201
16	X-RAY DIFFRACTION	16	E	202 - 221
17	X-RAY DIFFRACTION	17	E	222 - 269
18	X-RAY DIFFRACTION	18	G	2 - 31
19	X-RAY DIFFRACTION	19	G	32 - 53
20	X-RAY DIFFRACTION	20	G	54 - 82
21	X-RAY DIFFRACTION	21	G	83 - 137
22	X-RAY DIFFRACTION	22	G	138 - 201
23	X-RAY DIFFRACTION	23	G	202 - 221
24	X-RAY DIFFRACTION	24	G	222 - 269
25	X-RAY DIFFRACTION	25	C	2 - 31
26	X-RAY DIFFRACTION	26	C	32 - 53
27	X-RAY DIFFRACTION	27	C	54 - 67
28	X-RAY DIFFRACTION	28	C	68 - 82
29	X-RAY DIFFRACTION	29	C	83 - 137
30	X-RAY DIFFRACTION	30	C	138 - 158
31	X-RAY DIFFRACTION	31	C	159 - 201
32	X-RAY DIFFRACTION	32	C	202 - 221
33	X-RAY DIFFRACTION	33	C	222 - 269
34	X-RAY DIFFRACTION	34	D	2 - 31
35	X-RAY DIFFRACTION	35	D	32 - 53
36	X-RAY DIFFRACTION	36	D	54 - 82
37	X-RAY DIFFRACTION	37	D	83 - 158
38	X-RAY DIFFRACTION	38	D	159 - 201
39	X-RAY DIFFRACTION	39	D	202 - 221
40	X-RAY DIFFRACTION	40	D	222 - 269

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