PDB-5mtp: Crystal structure of M. tuberculosis InhA inhibited by PT514

ID or keywords:

Entry

Database: PDB / ID: 5mtp

Title

Crystal structure of M. tuberculosis InhA inhibited by PT514

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 / enoyl-[acyl-carrier-protein] reductase (NADH) / enoyl-[acyl-carrier-protein] reductase (NADH) activity / fatty acid biosynthetic process / response to antibiotic
Similarity search - Function

Biological species

Mycobacterium tuberculosis CDC1551 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 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: PDBE / 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 ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _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.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_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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Download

PDBx/mmCIF format	5mtp.cif.gz	837.9 KB	Display	PDBx/mmCIF format
PDB format	pdb5mtp.ent.gz	696.3 KB	Display	PDB format
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Validation report

Summary document	5mtp_validation.pdf.gz	4.7 MB	Display	wwPDB validaton report
Full document	5mtp_full_validation.pdf.gz	4.8 MB	Display
Data in XML	5mtp_validation.xml.gz	99.5 KB	Display
Data in CIF	5mtp_validation.cif.gz	134.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/mt/5mtp ftp://data.pdbj.org/pub/pdb/validation_reports/mt/5mtp	HTTPS FTP

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Related structure data

Related structure data	5mtqC 5mtrC 5ugsC 5ugtC 5uguC 2x23S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5ugt-d 5mtq-1 4u0k-1 5mtr-2 5mtq-2 4bge-3 6sqb-1 5g0u-d 5g0v-d 5g0s-d 6sq9-1 3fng-1 4bqr-d 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]

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

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

hetero molecules

254 kDa, 8 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]

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

H: 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)	88.039, 92.305, 181.161
Angle α, β, γ (deg.)	90.00, 96.45, 90.00
Int Tables number	3
Space group name H-M	P121

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 :

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Protein , 1 types, 8 molecules ABEGCDFH

#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.: 8 Source method: isolated from a genetically manipulated source Details: SBL not fully ordered; aa 205 - 210 missing Source: (gene. exp.) Mycobacterium tuberculosis CDC1551 (bacteria) Gene: inhA, MT1531 / Production host: Escherichia coli (E. coli) References: UniProt: P9WGR0, 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.: 8
Source method: isolated from a genetically manipulated source
Details: SBL not fully ordered; aa 205 - 210 missing
Source: (gene. exp.)

Mycobacterium tuberculosis CDC1551 (bacteria)
Gene: inhA, MT1531 / Production host:

Escherichia coli (E. coli)
References: UniProt: P9WGR0, enoyl-[acyl-carrier-protein] reductase (NADH)

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Non-polymers , 5 types, 1422 molecules

#2: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE Mass: 663.425 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#3: Chemical	ChemComp-53K / 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol Mass: 357.405 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₂H₁₉N₃O₂
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1401 / 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: 2.98 Å³/Da / Density % sol: 58.66 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: 3 M NaCl, 100 mM Tris pH 9.0

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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→47.08 Å / Num. obs: 184367 / % possible obs: 99.8 % / Redundancy: 3.4 % / CC_1/2: 0.997 / R_merge(I) obs: 0.096 / R_pim(I) all: 0.06 / Net I/σ(I): 9.6
Reflection shell	Resolution: 2→2.03 Å / Redundancy: 3.5 % / Num. unique obs: 9526 / CC_1/2: 0.455 / % possible all: 99.9

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2x23

2x23

Resolution: 2→47.08 Å / Cor.coef. F_o:F_c: 0.971 / Cor.coef. F_o:F_c free: 0.962 / SU B: 6.187 / SU ML: 0.088 / Cross valid method: FREE R-VALUE / ESU R: 0.126 / ESU R Free: 0.113 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.17781	9686	5 %	RANDOM
R_work	0.15495	-	-	-
obs	0.15608	184367	99.72 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 30.766 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.19 Å²	0 Å²	0.15 Å²
2-	-	-0.13 Å²	-0 Å²
3-	-	-	-0.09 Å²

Refinement step

Cycle: 1 / Resolution: 2→47.08 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15860	0	573	1401	17834

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.024	0.019	16825
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	16199
X-RAY DIFFRACTION	r_angle_refined_deg	2.255	1.981	22928
X-RAY DIFFRACTION	r_angle_other_deg	1.116	3.004	37173
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.23	5	2132
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.289	23.885	628
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.703	15	2638
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.779	15	104
X-RAY DIFFRACTION	r_chiral_restr	0.135	0.2	2594
X-RAY DIFFRACTION	r_gen_planes_refined	0.011	0.021	19724
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	3708
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	1.125	1.417	8529
X-RAY DIFFRACTION	r_mcbond_other	1.123	1.415	8512
X-RAY DIFFRACTION	r_mcangle_it	1.705	2.112	10634
X-RAY DIFFRACTION	r_mcangle_other	1.705	2.111	10627
X-RAY DIFFRACTION	r_scbond_it	1.726	1.651	8296
X-RAY DIFFRACTION	r_scbond_other	1.726	1.651	8297
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	2.596	2.409	12287
X-RAY DIFFRACTION	r_long_range_B_refined	5.131	18.377	19099
X-RAY DIFFRACTION	r_long_range_B_other	5.03	17.886	18829
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	16502	0.08
1	2	B	16502	0.08
2	1	A	16692	0.07
2	2	E	16692	0.07
3	1	A	16310	0.07
3	2	G	16310	0.07
4	1	A	16696	0.06
4	2	C	16696	0.06
5	1	A	16524	0.08
5	2	D	16524	0.08
6	1	A	16312	0.08
6	2	F	16312	0.08
7	1	A	16248	0.07
7	2	H	16248	0.07
8	1	B	16390	0.08
8	2	E	16390	0.08
9	1	B	16272	0.06
9	2	G	16272	0.06
10	1	B	16332	0.08
10	2	C	16332	0.08
11	1	B	16720	0.05
11	2	D	16720	0.05
12	1	B	16266	0.07
12	2	F	16266	0.07
13	1	B	16270	0.06
13	2	H	16270	0.06
14	1	E	16190	0.06
14	2	G	16190	0.06
15	1	E	16594	0.07
15	2	C	16594	0.07
16	1	E	16432	0.07
16	2	D	16432	0.07
17	1	E	16252	0.06
17	2	F	16252	0.06
18	1	E	16154	0.06
18	2	H	16154	0.06
19	1	G	16186	0.06
19	2	C	16186	0.06
20	1	G	16408	0.06
20	2	D	16408	0.06
21	1	G	16396	0.05
21	2	F	16396	0.05
22	1	G	16520	0.04
22	2	H	16520	0.04
23	1	C	16378	0.08
23	2	D	16378	0.08
24	1	C	16148	0.07
24	2	F	16148	0.07
25	1	C	16124	0.07
25	2	H	16124	0.07
26	1	D	16296	0.06
26	2	F	16296	0.06
27	1	D	16322	0.06
27	2	H	16322	0.06
28	1	F	16328	0.05
28	2	H	16328	0.05

LS refinement shell

Resolution: 2→2.052 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.287	750	-
R_work	0.282	13580	-
obs	-	-	99.9 %

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	5.5952	0.297	0.6392	2.426	-0.0356	3.7065	-0.0015	0.2954	-0.1212	-0.3167	-0.0068	0.1513	-0.1802	-0.0851	0.0083	0.0981	0.0085	-0.0084	0.0326	0.0244	0.1033	-1.1535	5.8221	42.3612
2	3.3431	1.1568	1.0998	1.3303	0.7822	5.1401	0.0367	-0.0575	0.6068	-0.2506	-0.0506	0.029	-0.5104	0.3381	0.0139	0.1745	-0.0039	0.0335	0.058	0.0025	0.2032	5.3404	13.8382	46.4606
3	3.745	-0.8627	-1.4729	2.936	1.582	4.7825	-0.1334	-0.0338	0.3983	0.0249	0.0601	0.0944	-0.7012	-0.2559	0.0733	0.1722	0.046	-0.0297	0.0446	-0.0254	0.17	-1.6476	14.6636	54.4068
4	1.1692	-0.2504	0.6115	1.7481	-0.4224	1.6886	-0.0651	-0.085	0.1697	0.0881	-0.0089	-0.0418	-0.0913	0.0299	0.0739	0.0288	0.0048	0.009	0.0542	-0.0102	0.041	1.9855	-2.0148	59.2147
5	0.5623	0.0589	-0.4642	3.2049	0.8696	1.5922	0.0319	0.2501	-0.0815	-0.2608	-0.0815	-0.0647	-0.0655	0.0004	0.0496	0.0251	0.0324	-0.0001	0.1746	-0.0347	0.0128	3.3515	-3.6599	48.7281
6	4.0844	1.7385	2.0139	10.1915	4.205	2.7162	0.0645	0.1982	-0.2057	-0.2936	0.154	-0.9336	-0.0817	0.5235	-0.2185	0.2746	-0.0117	0.0645	0.3738	0.0792	0.4018	20.9969	-8.3924	49.5842
7	1.1352	0.1651	-0.6999	2.446	-0.0131	2.2178	-0.0555	0.0406	0.018	-0.162	-0.0358	-0.1345	-0.0108	0.1956	0.0913	0.0205	-0.0054	-0.0069	0.0611	0.0154	0.0361	1.4259	-10.6594	43.2805
8	5.5559	-1.2138	-1.3368	4.4897	0.5093	1.6184	-0.0183	-0.1068	-0.3683	0.7417	-0.1477	-0.0798	0.3438	0.0477	0.166	0.4072	0.0462	-0.0086	0.2734	0.0695	0.0485	6.9246	-27.6189	85.1333
9	1.9588	-0.1865	-0.9725	6.6453	-0.5166	2.9947	0.0236	-0.7266	0.1194	1.1768	0.0973	-0.0607	0.0183	0.2401	-0.1208	0.5008	0.0243	-0.0808	0.3901	0.0174	0.0676	7.3583	-19.4498	92.6344
10	5.6312	-0.4061	-0.1721	2.8732	0.3162	0.6283	0.0256	-0.3235	0.0575	1.0196	-0.1268	-0.556	0.0866	0.3882	0.1013	0.4636	0.008	-0.2244	0.4236	0.08	0.1745	16.0884	-16.0125	87.6303
11	0.7755	-1.0634	0.6486	3.3325	-0.8198	1.8646	-0.0671	-0.1238	0.111	0.5841	-0.0272	-0.0361	-0.0263	0.0972	0.0943	0.1818	0.0026	0.0167	0.173	-0.0152	0.0293	3.3184	-10.9653	77.3292
12	1.0543	-0.3462	-0.1669	2.212	-0.0987	1.2077	-0.038	-0.1734	-0.0324	0.345	-0.0164	-0.0963	0.0696	0.1124	0.0544	0.126	0.0224	0.0006	0.1306	0.0094	0.0112	5.892	-15.6348	72.3654
13	3.4385	0.6443	2.4229	12.1708	9.5161	11.1051	-0.0038	-0.0097	-0.1021	0.1697	-0.3205	0.624	-0.2583	-0.3851	0.3242	0.2044	0.0152	0.0815	0.2516	0.0358	0.1354	-17.112	-14.5086	78.1927
14	4.8223	0.657	3.4941	3.7419	-0.0408	8.999	-0.0914	-0.3341	-0.0066	0.3974	-0.1534	0.4466	-0.0928	-0.6245	0.2448	0.1857	0.0161	0.1072	0.201	0.0174	0.1468	-12.0844	-27.535	74.6628
15	1.7417	0.1576	-0.4184	1.981	0.3508	2.1013	-0.02	-0.2062	-0.1632	0.3748	-0.0177	0.0468	0.1668	0.0376	0.0377	0.1947	0.0423	0.0658	0.0927	0.0443	0.0417	1.4518	-29.5637	70.4488
16	3.6439	0.3888	-1.3115	2.1877	-0.2164	5.8562	0.0108	-0.39	-0.2936	0.4438	0.0459	-0.1575	0.2489	0.2455	-0.0566	0.271	0.0814	0.0536	0.0788	0.0903	0.2084	7.679	-49.3444	65.5849
17	3.6901	-0.0688	2.4584	1.514	1.6356	6.1365	-0.0085	0.2294	-0.7794	0.1779	0.0209	-0.0303	0.6254	0.1691	-0.0124	0.3394	0.0333	0.0988	0.0916	0.0357	0.3859	7.5429	-57.6653	58.3349
18	4.044	1.8736	-0.8306	2.6083	-0.4833	3.3289	0.0576	-0.185	-0.7066	0.2091	0.1945	0.1376	0.5854	-0.2643	-0.252	0.3584	-0.0157	0.0851	0.1014	0.1217	0.3858	-3.0513	-57.6067	59.3317
19	0.9896	-0.2272	0.0906	1.2998	-0.1511	1.7223	-0.0553	-0.047	-0.2063	0.0434	0.0088	0.0638	0.3026	-0.0295	0.0465	0.121	0.0181	0.0658	0.0435	0.0065	0.1307	-1.7646	-41.0753	53.2456
20	1.1126	1.3471	-0.1593	9.1205	6.641	9.7633	-0.104	0.2472	0.0108	-0.3852	0.0656	-0.2266	-0.2991	0.3657	0.0385	0.1174	0.0365	0.035	0.2228	0.0381	0.1999	16.716	-35.2032	42.4829
21	1.8326	-1.1136	0.9158	8.2378	-1.3095	1.668	-0.0557	0.3311	-0.0658	-0.2871	0.0403	-0.4409	0.1293	0.481	0.0154	0.1035	0.0635	0.0325	0.2014	-0.0005	0.1601	17.8275	-32.1986	56.6216
22	1.7562	-0.0945	0.2744	2.193	0.5461	0.8774	-0.0638	-0.0755	-0.1538	0.2383	-0.0139	-0.084	0.1977	0.0619	0.0776	0.147	0.0732	0.0476	0.0907	0.0446	0.0532	6.1406	-33.5699	64.7306
23	5.3799	0.7715	-0.7421	4.3125	-0.6841	3.2852	0.0259	0.2574	0.3245	-0.2056	0.0203	0.2816	-0.2429	-0.1087	-0.0461	0.1169	-0.0098	-0.0879	0.1185	-0.007	0.1148	-19.1857	-14.8919	32.1569
24	2.6867	0.1879	-0.1465	8.5429	0.4161	0.3951	-0.135	0.3411	-0.2712	-0.3475	0.0559	0.619	0.0832	-0.2541	0.0791	0.1981	-0.0448	-0.0881	0.2672	-0.0375	0.1571	-25.7072	-22.7542	28.0577
25	2.9354	-0.2487	-2.54	3.0175	1.0756	4.3096	0.0737	0.5012	-0.0965	-0.8586	-0.2023	0.3835	0.1262	-0.0092	0.1286	0.3932	0.099	-0.123	0.3191	-0.0743	0.1044	-16.8655	-27.1461	23.9128
26	1.3512	0.0784	0.0651	2.1383	-0.4965	1.2518	-0.0443	0.1125	-0.1281	-0.1948	0.0006	0.1882	0.1695	-0.0974	0.0437	0.069	-0.0099	0.0039	0.0642	-0.0423	0.0821	-10.7511	-29.5252	40.448
27	2.9124	-0.4824	-0.9389	2.1758	0.2289	3.2594	0.1229	-0.272	-0.1064	0.1478	-0.122	0.5613	0.0579	-0.3659	-0.0009	0.0682	-0.029	-0.0046	0.1086	-0.034	0.1837	-20.9859	-22.8632	48.0012
28	2.0793	-0.0224	0.2088	2.2915	0.3066	1.4283	-0.0549	-0.0799	-0.0544	0.021	-0.024	0.3602	0.0606	-0.2204	0.0789	0.0122	-0.0057	-0.0084	0.0518	-0.0141	0.1077	-14.3341	-13.555	48.3939
29	6.9287	-0.1259	0.0939	1.7793	0.2991	2.9997	-0.1474	-0.46	0.0676	0.3017	0.0259	-0.115	-0.1587	0.1054	0.1215	0.0942	0.0102	-0.0159	0.0639	-0.06	0.1603	39.393	52.1254	48.2264
30	6.2042	-1.9348	2.6803	1.8363	-0.8291	6.7452	-0.1038	-0.0884	0.789	0.1821	-0.004	-0.0145	-0.5595	-0.4351	0.1077	0.1605	0.0279	-0.0077	0.0495	-0.0441	0.2904	32.758	60.1241	44.5915
31	3.6135	0.8547	-0.1448	3.0444	-1.2586	3.9832	-0.1426	0.0469	0.5195	-0.1076	0.0378	-0.1493	-0.5652	0.1536	0.1047	0.127	-0.0173	-0.0332	0.0242	-0.0224	0.2553	38.9641	60.9584	36.1097
32	1.8765	0.6731	0.4482	1.5604	0.4529	1.2351	-0.0807	0.0324	0.2966	-0.0754	-0.0012	0.0595	-0.0847	-0.0252	0.0818	0.0243	0.016	-0.0104	0.0208	-0.0041	0.0736	34.8893	44.1605	31.7785
33	4.2857	0.2101	0.2707	1.1227	0.58	1.3544	-0.0111	-0.2353	0.2826	0.1312	-0.0681	0.1289	-0.0354	-0.2447	0.0792	0.0421	0.0209	0.0064	0.0578	-0.0243	0.0867	29.6752	42.9414	41.4548
34	6.6715	-4.1136	1.2384	3.3826	-1.7664	1.4391	0.1108	-0.0283	-0.2282	-0.0716	0.0188	0.2393	0.0674	-0.0504	-0.1296	0.1639	-0.0221	0.0185	0.1849	-0.0352	0.2106	16.2932	34.7538	44.9104
35	1.2074	-0.2628	0.2452	10.9675	1.657	0.901	-0.129	-0.427	-0.0327	0.1293	0.0044	0.7232	0.01	-0.3806	0.1246	0.092	0.0293	0.0405	0.288	-0.0142	0.112	28.179	33.74	51.4954
36	1.019	-0.2163	-0.2019	1.4529	-0.3688	2.0177	-0.042	-0.1169	0.0729	0.1938	-0.0233	-0.0568	0.0289	0.0391	0.0652	0.0403	0.0219	-0.0093	0.0735	-0.0362	0.0583	40.9515	36.5214	45.745
37	3.614	0.6924	-1.1021	4.0065	-0.5612	2.4816	-0.1123	0.2399	-0.3708	-0.5153	0.0252	0.073	0.3673	-0.1137	0.0871	0.2676	-0.0321	-0.0525	0.1878	-0.0509	0.0613	27.7766	18.3897	6.4482
38	1.6932	-1.7141	-0.6861	4.9234	0.3704	3.0484	0.0796	0.5884	0.1257	-1.0118	0.2256	0.2516	-0.0672	-0.5396	-0.3052	0.4183	-0.1127	-0.1599	0.5022	0.0995	0.1275	26.6577	26.612	-0.9278
39	4.8726	-0.5054	-0.665	2.9153	-0.5894	1.4575	-0.0327	0.3046	0.0272	-0.76	-0.0908	0.5783	-0.0118	-0.4417	0.1235	0.2823	0.026	-0.207	0.298	-0.0419	0.2026	18.3375	29.9016	4.8626
40	0.8401	0.7736	0.1063	2.4466	0.3221	1.4325	-0.1101	0.1982	0.1272	-0.4282	0.0434	0.2003	-0.0841	-0.1009	0.0668	0.099	0.0156	-0.0475	0.0998	0.0118	0.0612	28.342	35.6219	15.3436
41	3.4583	2.038	-0.2072	3.0283	0.0058	1.3518	-0.0537	0.0226	0.0058	-0.1589	0.0008	0.1261	0.0619	-0.0435	0.053	0.0401	0.0136	-0.0077	0.0362	0.0013	0.0105	30.1348	29.1436	22.641
42	6.0934	1.5831	-2.6468	2.152	-1.1184	2.9611	-0.0503	0.2565	-0.0778	-0.2587	0.0001	-0.2779	-0.0843	0.1901	0.0502	0.158	-0.002	0.0151	0.1033	-0.0257	0.057	43.2469	28.7819	12.6503
43	4.3139	0.2729	3.803	2.766	0.5744	9.3135	-0.1658	0.3914	0.1392	-0.4103	-0.0594	-0.3688	-0.3073	0.6277	0.2252	0.1721	0.003	0.0674	0.1437	0.0088	0.1219	47.7424	18.9542	15.2054
44	1.476	-0.4868	-0.6104	1.9044	-0.0167	2.0543	-0.0161	0.1639	-0.0746	-0.3131	-0.0068	0.0096	0.1359	-0.0071	0.0229	0.1121	-0.0113	0.0348	0.0377	-0.0127	0.0247	34.7544	16.6032	20.6056
45	4.3022	0.0234	-0.4517	2.1288	-0.3247	4.5757	0.0198	0.263	-0.3723	-0.3218	0.0419	0.1473	0.2738	-0.2351	-0.0617	0.207	-0.0477	0.0353	0.04	-0.0606	0.2032	29.402	-3.2975	26.0453
46	4.6044	-0.3205	3.7752	4.7337	-0.6772	3.2416	0.2247	-0.4083	-0.5692	0.027	0.0208	-0.191	0.37	-0.3755	-0.2455	0.4175	-0.0633	0.2435	0.063	-0.0526	0.5147	30.3316	-11.6682	33.3238
47	3.8106	-1.6864	-1.3999	1.8601	0.3811	3.3017	-0.0642	0.1633	-0.7395	-0.0743	0.1116	-0.1793	0.8078	0.1945	-0.0473	0.3558	0.0786	0.0189	0.0836	-0.1344	0.5071	40.8127	-11.3596	31.3092
48	1.2124	0.1653	0.0882	1.599	0.7079	2.5184	-0.0545	-0.0535	-0.2223	0.0639	0.0249	-0.0854	0.2776	0.095	0.0296	0.0893	0.0223	0.0409	0.0279	0.0248	0.1274	41.4102	5.1587	37.829
49	5.5164	-1.4145	-2.8939	2.9622	1.5935	3.7769	-0.0101	-0.3473	-0.2355	0.3153	-0.089	0.2466	0.105	-0.2037	0.0991	0.0769	-0.0336	0.0065	0.094	0.0116	0.1132	26.9424	8.141	40.7876
50	1.9086	0.0174	-0.0514	2.0787	-0.2588	1.3325	-0.01	-0.0241	-0.1435	-0.0581	-0.0508	0.2537	0.1433	-0.1717	0.0609	0.0744	-0.0311	0.0031	0.0369	-0.0082	0.0889	27.2197	12.9361	29.5625
51	4.6227	-0.7276	-1.2142	4.3346	0.5878	3.0722	0.0054	-0.317	0.3205	0.2825	0.0689	-0.3495	-0.1838	0.1103	-0.0743	0.1141	0.0498	-0.1096	0.1691	-0.0382	0.1544	58.3513	31.6393	56.9705
52	2.4304	-0.212	-0.1692	7.5293	0.4648	0.2515	-0.0893	-0.3881	-0.2463	0.3607	0.0718	-0.5388	0.1165	0.2526	0.0175	0.2103	0.1197	-0.1048	0.3254	0.0305	0.182	65.3298	23.8496	60.5624
53	2.4897	-0.5763	-2.0685	4.2001	-1.4137	3.5785	-0.1302	-0.604	-0.0461	0.7898	0.1174	-0.3098	0.1961	0.1739	0.0128	0.4147	-0.0218	-0.1393	0.418	0.0682	0.0945	56.9291	19.3475	65.3759
54	1.2524	0.0975	0.0719	2.2487	0.8336	1.2676	-0.0492	-0.1989	-0.1173	0.2283	0.0424	-0.1873	0.2038	0.1007	0.0069	0.0749	0.0567	-0.0185	0.0932	0.0404	0.0863	49.5224	16.8886	49.4035
55	2.3842	0.119	-0.8026	2.1615	-0.9031	3.3787	0.107	-0.0432	0.2742	0.0548	0.0164	-0.2065	-0.0166	0.071	-0.1234	0.0257	0.0199	-0.0247	0.0571	-0.0506	0.1091	51.9485	27.4197	47.3565
56	2.9261	-2.8403	1.9181	5.6275	-3.9973	11.1595	0.0764	0.2962	-0.196	-0.399	-0.2173	-0.4841	0.3788	0.6043	0.1408	0.0768	0.0306	0.0323	0.2002	-0.0202	0.3002	64.397	20.9799	35.011
57	2.5875	0.2249	0.3412	1.9873	-0.4324	1.1528	-0.0477	0.009	0.0338	0.0041	0.0538	-0.3272	0.0536	0.2002	-0.006	0.0109	0.019	-0.0174	0.0538	-0.0275	0.1247	51.9486	33.0597	41.5572

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 - 82
4	X-RAY DIFFRACTION	4	A	83 - 182
5	X-RAY DIFFRACTION	5	A	183 - 199
6	X-RAY DIFFRACTION	6	A	200 - 221
7	X-RAY DIFFRACTION	7	A	222 - 269
8	X-RAY DIFFRACTION	8	B	2 - 31
9	X-RAY DIFFRACTION	9	B	32 - 53
10	X-RAY DIFFRACTION	10	B	54 - 82
11	X-RAY DIFFRACTION	11	B	83 - 112
12	X-RAY DIFFRACTION	12	B	113 - 203
13	X-RAY DIFFRACTION	13	B	204 - 221
14	X-RAY DIFFRACTION	14	B	222 - 235
15	X-RAY DIFFRACTION	15	B	236 - 269
16	X-RAY DIFFRACTION	16	E	2 - 31
17	X-RAY DIFFRACTION	17	E	32 - 53
18	X-RAY DIFFRACTION	18	E	54 - 82
19	X-RAY DIFFRACTION	19	E	83 - 202
20	X-RAY DIFFRACTION	20	E	203 - 221
21	X-RAY DIFFRACTION	21	E	222 - 235
22	X-RAY DIFFRACTION	22	E	236 - 269
23	X-RAY DIFFRACTION	23	G	2 - 31
24	X-RAY DIFFRACTION	24	G	32 - 53
25	X-RAY DIFFRACTION	25	G	54 - 82
26	X-RAY DIFFRACTION	26	G	83 - 182
27	X-RAY DIFFRACTION	27	G	183 - 219
28	X-RAY DIFFRACTION	28	G	220 - 269
29	X-RAY DIFFRACTION	29	C	2 - 31
30	X-RAY DIFFRACTION	30	C	32 - 53
31	X-RAY DIFFRACTION	31	C	54 - 82
32	X-RAY DIFFRACTION	32	C	83 - 182
33	X-RAY DIFFRACTION	33	C	183 - 207
34	X-RAY DIFFRACTION	34	C	208 - 221
35	X-RAY DIFFRACTION	35	C	222 - 235
36	X-RAY DIFFRACTION	36	C	236 - 269
37	X-RAY DIFFRACTION	37	D	2 - 31
38	X-RAY DIFFRACTION	38	D	32 - 53
39	X-RAY DIFFRACTION	39	D	54 - 82
40	X-RAY DIFFRACTION	40	D	83 - 137
41	X-RAY DIFFRACTION	41	D	138 - 182
42	X-RAY DIFFRACTION	42	D	183 - 221
43	X-RAY DIFFRACTION	43	D	222 - 235
44	X-RAY DIFFRACTION	44	D	236 - 269
45	X-RAY DIFFRACTION	45	F	2 - 31
46	X-RAY DIFFRACTION	46	F	32 - 53
47	X-RAY DIFFRACTION	47	F	54 - 82
48	X-RAY DIFFRACTION	48	F	83 - 182
49	X-RAY DIFFRACTION	49	F	183 - 221
50	X-RAY DIFFRACTION	50	F	222 - 269
51	X-RAY DIFFRACTION	51	H	2 - 31
52	X-RAY DIFFRACTION	52	H	32 - 53
53	X-RAY DIFFRACTION	53	H	54 - 82
54	X-RAY DIFFRACTION	54	H	83 - 182
55	X-RAY DIFFRACTION	55	H	183 - 196
56	X-RAY DIFFRACTION	56	H	197 - 221
57	X-RAY DIFFRACTION	57	H	222 - 269

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