PDB-5i7f: Crystal structure of B. pseudomallei FabI in complex with NAD and...

ID or keywords:

Entry

Database: PDB / ID: 5i7f

Title

Crystal structure of B. pseudomallei FabI in complex with NAD and PT405

Components

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

Keywords

OXIDOREDUCTASE / enoyl-ACP reductase / diphenyl ethers / Burkholderia pseudomallei / slow binding inhibitors

Function / homology

Function and homology information

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

Biological species

Burkholderia pseudomallei (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Eltschkner, S. / Tonge, P.J. / Kisker, C.

Funding support

Germany, 1items

Citation

Journal: Biochemistry / Year: 2017
Title: Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Authors: Neckles, C. / Eltschkner, S. / Cummings, J.E. / Hirschbeck, M. / Daryaee, F. / Bommineni, G.R. / Zhang, Z. / Spagnuolo, L. / Yu, W. / Davoodi, S. / Slayden, R.A. / Kisker, C. / Tonge, P.J.

History

Deposition	Feb 17, 2016	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Feb 22, 2017	Provider: repository / Type: Initial release
Revision 1.1	Mar 15, 2017	Group: Database references
Revision 1.2	Apr 19, 2017	Group: Database references
Revision 1.3	Sep 6, 2017	Group: Advisory / Author supporting evidence / Data collection Category: diffrn_radiation_wavelength / pdbx_audit_support / pdbx_unobs_or_zero_occ_atoms Item: _pdbx_audit_support.funding_organization
Revision 1.4	Jan 10, 2024	Group: Advisory / Data collection ...Advisory / 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 / pdbx_unobs_or_zero_occ_atoms Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5i7f.cif.gz	1.6 MB	Display	PDBx/mmCIF format
PDB format	pdb5i7f.ent.gz	1.4 MB	Display	PDB format
PDBx/mmJSON format	5i7f.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5i7f_validation.pdf.gz	6.3 MB	Display	wwPDB validaton report
Full document	5i7f_full_validation.pdf.gz	6.4 MB	Display
Data in XML	5i7f_validation.xml.gz	125.9 KB	Display
Data in CIF	5i7f_validation.cif.gz	153.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/i7/5i7f ftp://data.pdbj.org/pub/pdb/validation_reports/i7/5i7f	HTTPS FTP

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Related structure data

Related structure data	5i7eC 5i7sC 5i7vC 5i8wC 5i8zC 5i9lC 5i9mC 5i9nC 5iflC 4bkuS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5i9m-1 5ifl-4 5i9m-2 4m89-1 5i7s-1 6ahe-d 1d8a-1 5i9l-1 4m86-1 5trt-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) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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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

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

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

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

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

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

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

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

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

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

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

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

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

hetero molecules

363 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

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

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

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

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

hetero molecules

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

2

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

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

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

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

hetero molecules

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

3

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

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

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

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

hetero molecules

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

Unit cell

Length a, b, c (Å)	138.434, 109.775, 269.802
Angle α, β, γ (deg.)	90.00, 104.51, 90.00
Int Tables number	5
Space group name H-M	I121

#1: Protein	Enoyl-[acyl-carrier-protein] reductase [NADH] Mass: 29325.391 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Burkholderia pseudomallei (bacteria) Gene: fabI, fabI_2, ACT79_25590, AM256_11615, AM257_11635, AMS56_08605, DP46_2957, DP49_6839, ERS012314_03793, ERS012372_03823, SY87_14645, TR70_1075, VU09_13745 Production host: Escherichia coli (E. coli) References: UniProt: A0A069B9A4, UniProt: A0A0H3HP34*PLUS, enoyl-[acyl-carrier-protein] reductase (NADH)
#2: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE Mass: 663.425 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#3: Chemical	ChemComp-68O / 5-ethyl-4-fluoro-2-(2-fluorophenoxy)phenol Mass: 250.241 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₄H₁₂F₂O₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 233 / 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: 58.72 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: 0.1 M Bistris, pH 6.5 20 % PEG 400

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.976 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Nov 24, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.976 Å / Relative weight: 1
Reflection	Resolution: 2.7→48.99 Å / Num. obs: 101650 / % possible obs: 94.8 % / Redundancy: 2.4 % / R_merge(I) obs: 0.101 / Net I/σ(I): 6.9
Reflection shell	Resolution: 2.7→2.73 Å / Redundancy: 2.4 % / R_merge(I) obs: 0.685 / Mean I/σ(I) obs: 1.4 / % possible all: 95.7

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4BKU

4bku

Resolution: 2.7→47.171 Å / SU ML: 0.34 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 24.82

	R_factor	Num. reflection	% reflection
R_free	0.223	4931	4.86 %
R_work	0.1917	-	-
obs	0.1933	101481	94.4 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.7→47.171 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	22944	0	744	233	23921

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	24177
X-RAY DIFFRACTION	f_angle_d	0.932	32810
X-RAY DIFFRACTION	f_dihedral_angle_d	12.111	8606
X-RAY DIFFRACTION	f_chiral_restr	0.034	3749
X-RAY DIFFRACTION	f_plane_restr	0.004	4411

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 (%)
2.7-2.7307	0.3637	170	0.3203	3215	X-RAY DIFFRACTION	95
2.7307-2.7628	0.3724	163	0.3145	3249	X-RAY DIFFRACTION	96
2.7628-2.7965	0.3445	170	0.3018	3231	X-RAY DIFFRACTION	96
2.7965-2.8319	0.337	184	0.3085	3247	X-RAY DIFFRACTION	96
2.8319-2.8691	0.3231	164	0.2939	3261	X-RAY DIFFRACTION	96
2.8691-2.9084	0.3175	185	0.298	3218	X-RAY DIFFRACTION	96
2.9084-2.95	0.3266	141	0.2848	3288	X-RAY DIFFRACTION	96
2.95-2.994	0.3203	174	0.2761	3236	X-RAY DIFFRACTION	96
2.994-3.0408	0.2746	158	0.26	3254	X-RAY DIFFRACTION	95
3.0408-3.0906	0.2784	157	0.263	3198	X-RAY DIFFRACTION	94
3.0906-3.1439	0.2723	173	0.2544	3156	X-RAY DIFFRACTION	93
3.1439-3.2011	0.2956	171	0.258	3230	X-RAY DIFFRACTION	95
3.2011-3.2626	0.2958	175	0.2541	3226	X-RAY DIFFRACTION	96
3.2626-3.3292	0.288	205	0.2367	3259	X-RAY DIFFRACTION	96
3.3292-3.4016	0.2738	158	0.2216	3233	X-RAY DIFFRACTION	96
3.4016-3.4807	0.2367	158	0.2208	3198	X-RAY DIFFRACTION	94
3.4807-3.5677	0.2474	151	0.2055	3240	X-RAY DIFFRACTION	95
3.5677-3.6641	0.2444	172	0.2033	3228	X-RAY DIFFRACTION	94
3.6641-3.7719	0.2184	162	0.1865	3207	X-RAY DIFFRACTION	94
3.7719-3.8936	0.2109	138	0.1737	3128	X-RAY DIFFRACTION	92
3.8936-4.0327	0.171	164	0.1662	3195	X-RAY DIFFRACTION	94
4.0327-4.194	0.1769	170	0.1468	3248	X-RAY DIFFRACTION	94
4.194-4.3848	0.1594	152	0.1364	3236	X-RAY DIFFRACTION	94
4.3848-4.6158	0.1678	163	0.1354	3203	X-RAY DIFFRACTION	94
4.6158-4.9047	0.1381	159	0.1335	3223	X-RAY DIFFRACTION	94
4.9047-5.2829	0.1715	172	0.1366	3152	X-RAY DIFFRACTION	93
5.2829-5.8137	0.1783	145	0.1464	3308	X-RAY DIFFRACTION	95
5.8137-6.653	0.202	172	0.1674	3222	X-RAY DIFFRACTION	94
6.653-8.3744	0.1718	156	0.1462	3174	X-RAY DIFFRACTION	92
8.3744-47.1781	0.1848	149	0.148	3087	X-RAY DIFFRACTION	87

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	6.357	0.0238	-0.8838	2.5532	0.1202	8.6297	0.0159	0.7782	0.4554	-0.1016	-0.072	-0.224	-0.379	0.2378	0.0361	0.5426	0.0398	-0.1045	0.3678	0.0505	0.5476	-2.2457	46.9921	298.5304
2	2.5193	-1.3864	-2.0492	7.0584	3.8614	3.2764	0.0505	0.4654	0.3402	-0.7114	-0.2401	0.2765	-0.8971	-1.0309	0.1724	0.5592	0.0029	-0.0421	0.7188	0.1258	0.6271	-4.4276	47.3633	294.7586
3	3.1637	0.681	-0.1671	5.9823	1.2058	2.258	0.1703	0.6525	0.7948	-0.6878	-0.061	-0.123	-0.1169	-0.1645	-0.1267	0.6515	0.0415	0.0813	0.6951	0.1713	0.7057	1.2488	44.6121	288.7345
4	2.2556	0.1373	2.3837	6.5542	-0.9205	5.4568	-0.0579	-0.5202	0.4057	-1.3594	0.8079	0.9135	0.246	0.3997	-0.3082	0.7995	-0.1068	-0.0635	0.8644	-0.1524	0.7417	-12.3419	17.0955	290.8
5	2.3885	1.0584	-1.2869	3.6193	-0.7727	3.1305	-0.0102	0.4114	0.4543	-0.338	0.0901	-0.0543	0.1148	-0.1029	-0.1131	0.481	0.012	0.0499	0.4869	0.016	0.5657	1.4268	29.9722	295.8619
6	3.854	-1.7196	0.8446	2.1044	-0.6789	2.0058	0.2442	0.2342	0.162	-0.2064	-0.1204	-0.0724	0.2636	-0.0427	-0.1029	0.472	-0.0105	0.066	0.4863	0.0153	0.4927	-0.724	30.3674	300.5628
7	4.6481	1.1768	-2.1654	2.8251	-0.7899	2.0763	0.0407	0.2556	0.2272	-0.0618	0.0109	0.2139	-0.0171	-0.2657	-0.0764	0.4646	0.0258	-0.0419	0.5355	-0.0158	0.4995	-9.2359	34.143	310.394
8	4.6555	-1.0132	-0.1782	4.599	-2.8105	7.8855	0.1518	-0.5606	0.1413	0.5239	0.0737	-0.5755	-0.3667	0.4108	-0.0611	0.6358	-0.0018	-0.1373	0.5344	-0.2104	0.8031	3.1623	47.276	330.6037
9	1.3255	-1.6871	-0.6764	3.9973	0.8746	4.3254	-0.2779	-0.7618	0.5666	0.3699	0.3055	-0.463	-0.4481	0.0181	0.0113	0.7225	0.0696	-0.1275	0.7253	-0.2369	0.6822	-1.3879	44.1821	338.2128
10	1.6182	-1.4597	-1.4726	4.0507	0.1369	1.4591	-0.2956	-0.6164	0.2154	0.6045	0.2315	-0.4764	-0.0182	0.1547	0.1371	0.5283	0.0316	-0.1435	0.7026	-0.0989	0.5424	2.4879	27.5262	331.9815
11	0.3608	-0.1908	-0.9575	1.8806	0.1896	1.8784	-0.0459	-0.22	0.2084	0.174	0.0555	-0.434	-0.0381	0.2314	0.0264	0.4731	0.009	-0.0482	0.5931	-0.0537	0.6121	5.5242	33.6083	322.0216
12	2.2048	-1.6294	1.336	2.8558	1.4326	6.2138	0.4345	0.2537	0.9825	-0.0833	-0.2142	-1.126	0.1555	-0.0367	-0.2315	0.4257	-0.1027	0.036	0.4992	-0.0139	0.7024	11.3164	28.6885	313.6635
13	2.9399	1.2829	0.6072	1.6837	-0.8826	3.5147	0.2918	0.4832	-0.4404	-0.2494	-0.1155	-0.1634	0.3331	0.1731	-0.1521	0.7184	0.0111	0.2303	0.5621	-0.1068	0.8172	6.7968	-5.8244	298.2913
14	8.2361	2.9053	-1.0763	7.8368	0.2516	7.6955	-0.0951	1.4398	-0.6386	-0.138	0.2602	-0.5517	-0.1506	-0.0227	-0.4035	0.9518	-0.0052	0.3005	0.6712	-0.0935	0.9112	14.36	-6.5187	287.198
15	2.337	0.4894	0.517	3.0289	-1.8231	1.4651	-0.0658	0.5509	-0.4722	-0.8428	-0.0348	0.1491	0.2246	-0.3278	0.0576	0.9191	-0.0708	0.1602	0.7211	-0.1918	0.6838	1.313	-1.1227	288.5094
16	0.2915	-0.1343	0.9875	3.6622	1.1424	2.3851	0.0219	0.1304	-0.1377	-0.384	-0.1355	-0.2247	0.0918	0.1465	0.1166	0.57	-0.0303	0.1443	0.5635	-0.1107	0.64	5.7805	14.5817	295.1536
17	1.7431	-2.3373	-1.0553	3.3655	0.5679	1.6267	0.0874	0.1771	0.1038	-0.1033	-0.1778	-0.2304	0.075	-0.0629	0.0959	0.5682	-0.032	0.0581	0.4691	-0.0482	0.4792	4.2559	11.4188	300.7376
18	3.1543	2.0924	1.7104	2.1458	0.5109	3.1885	-0.0532	-0.1231	-0.1882	-0.1127	-0.0304	-0.5643	0.0179	0.0783	0.0597	0.539	0.0721	0.1189	0.5004	0.0114	0.7066	11.36	7.4642	311.664
19	5.0485	-0.6884	0.1228	4.1882	0.5906	5.2813	-0.4299	-1.0873	-0.7032	0.0564	0.2268	0.111	0.4803	0.4984	0.249	0.7154	0.0449	0.2465	0.5178	0.1203	0.759	-2.247	-5.5928	327.7198
20	3.1371	0.7756	0.6659	7.1667	0.7263	3.2783	-0.2074	-0.6856	-0.5647	0.7656	0.1092	0.5402	0.2866	-0.2417	-0.0006	0.6546	0.0655	0.1417	0.698	0.1972	0.7465	-5.162	-6.3618	334.6186
21	2.7816	-3.2675	2.2361	7.1269	-1.7273	5.989	-0.1068	-0.4253	-0.4273	0.8023	0.1289	-0.2327	0.0333	0.8078	-0.0468	0.5388	0.0677	0.0392	0.847	0.143	0.6364	3.8262	0.0558	337.5052
22	3.3886	-3.4191	0.3366	4.5123	-0.4672	1.9033	-0.3416	-0.5911	-0.3667	0.5727	0.4209	0.1876	-0.0398	-0.3494	-0.0164	0.645	0.0587	0.0378	0.7385	0.0557	0.567	-4.1933	16.0573	336.0537
23	0.7909	1.3027	0.3022	3.7144	-0.7196	2.9572	-0.0716	-0.1247	-0.2371	0.1201	-0.0533	-0.1441	0.1793	-0.0538	0.1184	0.4271	-0.024	0.0364	0.497	-0.0016	0.4658	0.229	12.7416	325.4079
24	0.2471	0.2035	0.3725	1.718	-0.1343	1.7716	-0.0595	-0.0135	-0.1332	0.0443	-0.0202	0.1842	-0.063	-0.1844	0.0413	0.5101	-0.0305	0.0984	0.57	-0.0247	0.6325	-7.7807	6.8642	317.8231
25	5.3141	-0.3063	1.2488	3.4214	1.0541	5.8225	-0.3733	0.4843	0.7737	-0.5577	0.0282	0.2465	-0.3408	0.2289	0.3307	0.6457	-0.0003	-0.0876	0.3024	0.0375	0.6285	-70.8465	47.0112	298.171
26	2.7968	-1.8113	-1.4087	3.9845	0.0839	3.3796	0.0575	0.5836	0.6151	-1.0597	0.0286	0.6303	-0.1757	-0.6078	-0.2345	0.8737	-0.0542	-0.1517	0.5678	0.1969	0.7287	-73.307	47.6912	291.0653
27	0.754	0.1221	-0.7168	4.8886	0.34	0.7785	0.0124	0.3343	0.2123	-1.0229	0.0901	0.3437	-0.1644	-0.0869	-0.1884	0.871	-0.0025	-0.1252	0.6853	0.1201	0.4507	-69.1483	34.4696	289.5897
28	2.3213	0.117	-0.1233	3.5017	-0.816	0.9372	-0.3687	0.4262	0.2878	-0.9785	0.3898	0.2509	0.0731	-0.1232	-0.1244	0.8588	-0.0624	0.0153	0.5308	0.0576	0.3937	-65.2944	29.1578	289.2502
29	3.1363	3.1986	-2.8606	7.3573	-1.4065	2.4339	0.3437	0.5078	0.5079	0.3031	0.0828	0.2415	-0.0987	-0.0833	-0.3573	0.4791	0.0071	-0.1616	0.4889	0.0561	0.477	-69.8133	30.8972	302.055
30	1.3574	-0.2778	-0.0526	2.4495	0.0721	1.4401	0.0026	-0.0064	0.113	-0.3567	-0.0367	0.3811	-0.0074	-0.1297	0.0306	0.4413	0.0066	-0.0864	0.4457	0.0482	0.5078	-73.5509	32.5235	305.938
31	5.4571	1.0231	1.898	2.9942	-2.069	8.0131	0.2421	-0.4974	0.5895	0.1074	0.1373	0.1166	-0.4569	-0.1527	-0.2778	0.4849	-0.0687	0.0698	0.4334	-0.1341	0.579	-64.2961	46.9786	327.5472
32	2.8308	-0.9898	-2.0043	8.8964	-4.6863	5.0169	0.1024	-0.3063	0.2388	0.5824	-0.0567	-0.1457	-0.4065	0.3687	0.0577	0.4787	-0.085	-0.0319	0.5095	-0.2036	0.5753	-61.9563	47.6039	330.9296
33	1.6455	-0.6435	-0.0814	5.0705	-1.0243	0.7135	0.2196	-0.5134	0.4757	0.9005	-0.1828	0.2431	-0.1418	0.1542	-0.0274	0.7075	-0.0762	0.1027	0.6523	-0.1901	0.6197	-66.923	44.0925	337.633
34	1.3908	-0.7488	-1.8283	4.1225	-0.1169	1.4768	0.0014	-0.4239	0.0505	0.6567	0.0137	-0.1765	-0.1055	0.3527	-0.0209	0.4299	-0.0409	-0.1189	0.5489	-0.0408	0.455	-63.2918	27.2285	331.2319
35	3.9317	-1.3976	1.9493	3.1192	-0.0795	1.7184	-0.3105	0.5198	-0.4942	0.1852	0.1178	-0.0317	-0.0926	0.1062	0.1345	0.4514	-0.0395	0.0323	0.4956	-0.0206	0.4351	-69.2448	26.3187	326.2882
36	0.417	0.2747	-0.5105	2.9196	0.5975	2.1873	0.0949	-0.12	0.225	0.0265	0.0549	-0.3183	-0.0211	0.2186	-0.1128	0.358	-0.0188	-0.0522	0.4689	-0.0102	0.4983	-58.2011	34.6147	317.8513
37	3.919	1.3964	1.3573	4.2686	1.5762	3.4812	-0.6484	0.8257	-0.5593	-0.6159	0.3488	-0.1353	0.3774	-0.258	0.2159	0.6053	0.0448	0.0722	0.4975	0.067	0.54	-62.6935	-5.177	297.7005
38	0.6397	0.1369	0.3733	6.0534	-0.1336	1.5128	0.0137	0.4099	-0.3701	-1.2808	0.0649	-0.0702	0.2049	0.1183	-0.1012	0.8417	-0.0545	0.0333	0.5911	-0.0975	0.5484	-63.7614	-3.6248	289.8616
39	1.8789	0.6917	1.373	7.8852	-0.6769	3.058	-0.3591	0.4032	-0.726	-0.99	0.0375	-1.3296	0.7148	-0.2158	0.2111	0.8942	-0.0997	0.2264	0.6962	0.0512	0.7064	-52.0656	24.6104	291.1383
40	1.142	0.6509	0.1989	4.2078	0.0858	1.8062	-0.0756	0.0689	-0.0321	-0.7943	0.1324	0.0896	0.0196	-0.0086	-0.0555	0.5799	0.0023	-0.0517	0.4829	0.0077	0.3679	-67.0248	12.7508	296.2978
41	1.0811	-0.2383	0.5588	1.9791	1.0745	2.0238	-0.0135	-0.2421	-0.0835	-0.3278	0.1018	-0.3082	-0.0383	0.1918	-0.0904	0.4665	0.0169	0.0012	0.4521	0.0486	0.4925	-57.401	7.5895	307.4084
42	2.5066	-0.6287	0.1033	4.063	1.3064	2.602	-0.0106	-0.5229	-0.3954	0.2699	0.0988	0.082	0.1462	-0.0165	-0.067	0.4561	-0.0485	-0.0374	0.5642	0.1486	0.4539	-68.649	-5.5417	327.1169
43	1.9277	0.5717	1.2078	3.9652	1.2565	3.0233	0.1057	-0.6476	-0.4794	0.5926	-0.0726	0.3127	0.2795	-0.2086	0.0066	0.5765	-0.0351	-0.0045	0.6458	0.203	0.6161	-70.9189	-6.2759	334.3622
44	1.6732	0.5182	-0.2013	3.3549	-0.4674	0.6957	0.1397	-0.6346	-0.3737	0.5532	-0.0638	-0.352	0.0681	-0.1674	-0.0961	0.6361	0.0017	-0.0723	0.6914	0.1634	0.5218	-61.742	0.0021	336.3682
45	4.6969	-2.7151	0.3062	9.0573	2.4464	3.3992	0.0761	-0.7878	0.3541	1.1534	0.3255	0.7814	-0.0309	-1.1408	-0.4737	0.616	-0.0299	0.1082	0.8491	0.0118	0.6041	-81.3985	22.9772	334.597
46	1.1127	-0.8788	0.3333	3.2061	0.2838	0.7741	-0.0126	-0.3651	-0.0956	0.487	-0.0212	-0.0091	0.0998	0.0374	0.0126	0.4224	-0.028	-0.0182	0.5343	0.0878	0.4737	-66.3706	11.6464	330.2237
47	3.0689	0.1885	-1.4714	4.558	0.919	2.6998	-0.1213	-0.4327	0.0299	0.1973	0.0765	-0.0594	0.0333	0.3419	0.0043	0.3837	-0.0174	-0.0783	0.492	0.0823	0.4092	-62.328	14.3294	326.0036
48	0.1804	0.5481	0.1398	1.908	-0.2528	1.4903	-0.0229	-0.0208	-0.1359	0.0789	0.0464	0.3357	0.0459	-0.4145	-0.0461	0.3573	0.0064	-0.0272	0.5287	0.0638	0.4929	-75.5987	6.9502	317.5999
49	3.4463	0.656	1.3695	7.0653	-0.2821	0.8567	-0.2178	0.2086	-0.4811	-0.7504	-0.1364	-0.4029	0.0064	-0.1371	0.3401	0.7047	-0.0325	0.0892	0.617	-0.0235	0.4004	-36.5541	6.2483	234.2954
50	2.6297	0.0183	0.1934	6.0892	-2.208	4.1145	-0.2863	0.3228	-0.5685	-0.5243	-0.0518	0.0965	0.3917	-0.4193	0.4209	0.6907	-0.0245	0.0737	0.6237	-0.1571	0.6043	-36.4207	-2.5214	234.8028
51	1.3072	-0.3714	-1.5474	2.5699	0.1875	2.7929	-0.1587	0.1325	-0.2671	-0.1381	-0.0882	0.0002	0.3178	-0.1367	0.2745	0.4982	-0.0487	0.0278	0.5856	-0.0161	0.5526	-35.3432	1.9843	251.0858
52	2.5657	1.4859	-0.0163	3.0087	-1.0451	1.1456	-0.0129	-0.0244	-0.1543	0.0255	-0.2202	-0.0861	-0.0496	-0.0246	0.2133	0.5144	-0.0035	0.0265	0.5504	-0.0847	0.4778	-35.1708	8.014	251.0389
53	2.7021	-0.1427	-0.4237	2.6627	-0.2344	1.7521	-0.0626	0.1731	0.0216	-0.0258	-0.0128	0.3387	0.1009	-0.1886	0.0689	0.5354	-0.0291	-0.0595	0.5945	-0.0302	0.4597	-42.969	18.5012	246.9769
54	3.9988	1.1969	-1.2513	7.8663	1.8485	2.9528	-0.1224	0.323	0.0127	-0.5419	-0.1418	-0.4369	0.2161	-0.3436	0.263	0.7302	0.0574	0.0341	0.5278	0.0956	0.4438	-30.374	35.6817	234.3074
55	2.6972	-1.9077	-0.9269	7.606	4.3713	8.7106	-0.0845	0.0821	0.2809	-1.1578	0.1079	-0.8652	-0.4113	0.2939	-0.0068	0.5367	0.0486	0.0501	0.6126	0.104	0.5292	-28.1017	39.2255	233.5943
56	-0.1373	0.0939	0.4312	2.7038	1.0423	6.0223	0.1039	0.3023	0.4403	-0.486	-0.1564	-0.1391	-0.3671	-0.0464	0.0674	0.5926	0.0256	-0.0052	0.683	0.1386	0.6265	-33.1217	45.8283	237.0317
57	0.9269	-1.415	1.4381	2.74	-0.5607	2.5693	-0.0823	0.0212	0.1161	-0.0003	-0.0932	-0.2783	-0.0994	0.0984	0.1516	0.3945	-0.0606	0.0285	0.5729	0.0184	0.5509	-29.7162	39.4364	253.9914
58	3.6292	1.7272	-1.8084	3.1261	0.366	2.4165	0.1445	0.1546	0.0412	-0.0479	-0.1792	-0.1739	-0.088	-0.0061	0.0294	0.4127	0.0364	-0.0388	0.4932	0.0494	0.4414	-30.9842	33.7425	250.9777
59	2.3905	-1.208	0.529	2.3998	-0.2741	1.4461	-0.1546	0.0936	-0.1366	-0.1186	-0.0202	-0.3343	0.0182	0.284	0.137	0.5445	-0.0388	0.12	0.6017	0.0368	0.6015	-23.4573	23.3108	246.5501
60	2.8435	1.5166	0.538	4.9835	-0.0383	0.9044	0.3358	-0.5193	-0.1402	0.2015	-0.3139	-0.3557	0.1812	-0.0802	0.141	0.817	-0.0109	-0.0184	0.6934	0.0739	0.5532	-29.0835	5.9552	286.4612
61	2.5897	1.1763	0.4771	5.8276	0.8842	4.0441	-0.1587	-0.4013	-0.5205	0.7281	-0.1443	-0.5557	0.2208	0.4112	0.2969	0.749	-0.0239	0.0067	0.6894	0.1801	0.6723	-29.1976	-2.6125	286.0574
62	0.1576	0.661	-0.5222	2.8664	-0.5637	2.6382	-0.0797	-0.1501	-0.2006	0.166	-0.0799	-0.37	0.2368	0.1436	0.0953	0.504	0.0041	0.0214	0.6285	0.0807	0.5836	-30.2954	1.9567	269.7649
63	1.6426	-1.5523	1.519	3.1821	0.2307	2.4066	0.1564	0.2174	-0.0389	-0.0052	-0.301	-0.2646	0.0373	0.1321	0.1247	0.5734	-0.0827	0.0549	0.5836	0.0694	0.4889	-30.5123	7.9531	269.8204
64	3.5318	1.8799	-2.1882	2.786	-1.1786	3.2577	0.0018	-0.5197	-0.4361	0.2018	-0.2926	-0.5761	0.1177	0.4116	0.3035	0.5184	0.0093	-0.0784	0.6518	0.0567	0.5315	-22.745	18.4453	273.9482
65	3.4835	0.0419	-1.0135	4.7839	0.1469	2.5285	0.4385	0.1627	0.1889	0.4173	-0.5494	0.2742	0.3335	0.5138	0.0944	0.6341	-0.0264	0.0803	0.7101	-0.0655	0.4357	-35.3645	35.6061	286.6793
66	2.6446	1.258	0.0163	6.7528	-4.5072	7.4414	0.0832	-0.4129	0.3768	1.0215	-0.2103	0.5286	-0.2648	-0.3993	0.1674	0.5824	-0.0672	0.0254	0.7869	-0.1588	0.5047	-37.6892	39.1105	287.4834
67	2.7934	0.6625	-1.5169	5.5168	-3.2816	8.7002	-0.0365	-0.6549	0.614	0.4442	0.218	0.1865	0.0153	-0.6735	-0.1726	0.6221	0.0023	0.0005	0.8474	-0.158	0.7028	-37.7423	46.5469	287.6647
68	2.8991	-0.912	2.5125	3.1106	-1.1104	5.9931	0.1407	-0.4327	0.4857	0.3212	-0.1966	-0.1996	-0.132	0.2475	0.0667	0.5514	-0.0944	-0.0356	0.6459	-0.0991	0.5837	-28.6114	44.9432	281.2421
69	0.7075	1.7185	0.8191	2.6942	0.9307	3.137	0.0644	0.0863	0.2068	0.1409	-0.167	0.234	-0.0346	-0.0095	0.0742	0.4088	0.0183	-0.0239	0.6362	-0.0468	0.5319	-36.0366	39.3839	267.1262
70	1.4893	0.5665	-0.0674	2.4786	-0.1419	1.9269	0.014	-0.2843	-0.0434	0.1266	-0.151	0.1249	0.0149	-0.1623	0.1274	0.4824	-0.0155	0.0001	0.5952	-0.0297	0.4451	-39.0138	27.7572	272.4935

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'B' and (resid 2 through 19 )
2	X-RAY DIFFRACTION	2	chain 'B' and (resid 20 through 44 )
3	X-RAY DIFFRACTION	3	chain 'B' and (resid 45 through 96 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 97 through 109 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 110 through 156 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 157 through 202 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 203 through 258 )
8	X-RAY DIFFRACTION	8	chain 'E' and (resid 2 through 44 )
9	X-RAY DIFFRACTION	9	chain 'E' and (resid 45 through 96 )
10	X-RAY DIFFRACTION	10	chain 'E' and (resid 97 through 156 )
11	X-RAY DIFFRACTION	11	chain 'E' and (resid 157 through 243 )
12	X-RAY DIFFRACTION	12	chain 'E' and (resid 244 through 258 )
13	X-RAY DIFFRACTION	13	chain 'H' and (resid 2 through 41 )
14	X-RAY DIFFRACTION	14	chain 'H' and (resid 42 through 54 )
15	X-RAY DIFFRACTION	15	chain 'H' and (resid 55 through 96 )
16	X-RAY DIFFRACTION	16	chain 'H' and (resid 97 through 156 )
17	X-RAY DIFFRACTION	17	chain 'H' and (resid 157 through 202 )
18	X-RAY DIFFRACTION	18	chain 'H' and (resid 203 through 258 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 2 through 19 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 20 through 67 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 68 through 96 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 97 through 134 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 135 through 178 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 179 through 258 )
25	X-RAY DIFFRACTION	25	chain 'A' and (resid 2 through 19 )
26	X-RAY DIFFRACTION	26	chain 'A' and (resid 20 through 67 )
27	X-RAY DIFFRACTION	27	chain 'A' and (resid 68 through 109 )
28	X-RAY DIFFRACTION	28	chain 'A' and (resid 110 through 134 )
29	X-RAY DIFFRACTION	29	chain 'A' and (resid 135 through 156 )
30	X-RAY DIFFRACTION	30	chain 'A' and (resid 157 through 258 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 2 through 19 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 20 through 44 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 45 through 96 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 97 through 156 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 157 through 178 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 179 through 258 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 2 through 19 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 20 through 96 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 97 through 109 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 110 through 177 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 178 through 258 )
42	X-RAY DIFFRACTION	42	chain 'D' and (resid 2 through 19 )
43	X-RAY DIFFRACTION	43	chain 'D' and (resid 20 through 67 )
44	X-RAY DIFFRACTION	44	chain 'D' and (resid 68 through 96 )
45	X-RAY DIFFRACTION	45	chain 'D' and (resid 97 through 109 )
46	X-RAY DIFFRACTION	46	chain 'D' and (resid 110 through 156 )
47	X-RAY DIFFRACTION	47	chain 'D' and (resid 157 through 180 )
48	X-RAY DIFFRACTION	48	chain 'D' and (resid 181 through 258 )
49	X-RAY DIFFRACTION	49	chain 'I' and (resid 2 through 19 )
50	X-RAY DIFFRACTION	50	chain 'I' and (resid 20 through 80 )
51	X-RAY DIFFRACTION	51	chain 'I' and (resid 81 through 156 )
52	X-RAY DIFFRACTION	52	chain 'I' and (resid 157 through 202 )
53	X-RAY DIFFRACTION	53	chain 'I' and (resid 203 through 258 )
54	X-RAY DIFFRACTION	54	chain 'K' and (resid 2 through 19 )
55	X-RAY DIFFRACTION	55	chain 'K' and (resid 20 through 44 )
56	X-RAY DIFFRACTION	56	chain 'K' and (resid 45 through 96 )
57	X-RAY DIFFRACTION	57	chain 'K' and (resid 97 through 156 )
58	X-RAY DIFFRACTION	58	chain 'K' and (resid 157 through 202 )
59	X-RAY DIFFRACTION	59	chain 'K' and (resid 203 through 258 )
60	X-RAY DIFFRACTION	60	chain 'L' and (resid 2 through 19 )
61	X-RAY DIFFRACTION	61	chain 'L' and (resid 20 through 80 )
62	X-RAY DIFFRACTION	62	chain 'L' and (resid 81 through 156 )
63	X-RAY DIFFRACTION	63	chain 'L' and (resid 157 through 202 )
64	X-RAY DIFFRACTION	64	chain 'L' and (resid 203 through 258 )
65	X-RAY DIFFRACTION	65	chain 'J' and (resid 2 through 19 )
66	X-RAY DIFFRACTION	66	chain 'J' and (resid 20 through 44 )
67	X-RAY DIFFRACTION	67	chain 'J' and (resid 45 through 67 )
68	X-RAY DIFFRACTION	68	chain 'J' and (resid 68 through 96 )
69	X-RAY DIFFRACTION	69	chain 'J' and (resid 97 through 156 )
70	X-RAY DIFFRACTION	70	chain 'J' and (resid 157 through 258 )

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