PDB-5i7v: Crystal structure of B. pseudomallei FabI in complex with NAD and PT02

ID or keywords:

Entry

Database: PDB / ID: 5i7v

Title

Crystal structure of B. pseudomallei FabI in complex with NAD and PT02

Components

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

Keywords

OXIDOREDUCTASE /

enoyl-ACP reductase /

Burkholderia pseudomallei / diphenyl ethers / 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: 2.6 Å

Authors

Hirschbeck, M.W. / 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 18, 2016	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Feb 22, 2017	Provider: repository / Type: Initial release
Revision 1.1	Mar 8, 2017	Group: Database references
Revision 1.2	Apr 19, 2017	Group: Database references
Revision 1.3	Sep 6, 2017	Group: Advisory / Author supporting evidence / Category: 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	5i7v.cif.gz	314.3 KB	Display	PDBx/mmCIF format
PDB format	pdb5i7v.ent.gz	261.4 KB	Display	PDB format
PDBx/mmJSON format	5i7v.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/i7/5i7v ftp://data.pdbj.org/pub/pdb/validation_reports/i7/5i7v	HTTPS FTP

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Related structure data

Related structure data	5i7eC 5i7fC 5i7sC 5i8wC 5i8zC 5i9lC 5i9mC 5i9nC 5iflC 3ek2S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5i8w-1 5i7s-1 5i9n-1 5trt-d 4alk-1 4d42-1 5i7f-2 5i8z-1 4d43-1 4ali-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#90 - Jun 2007 Fatty Acid Synthase similarity (3) #77 - May 2006 Glucose Oxidase similarity (1)

Deposited unit

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

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

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

hetero molecules

90.7 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

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

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

hetero molecules

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

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

hetero molecules

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

2

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

hetero molecules

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

hetero molecules

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

hetero molecules

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)

Unit cell

Length a, b, c (Å)	69.620, 111.950, 262.750
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	23
Space group name H-M	I222

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	chain A and (resseq 2:258 )
2	1	1	chain B and (resseq 2:258 )
3	1	1	chain C and (resseq 2:258 )

#1: Protein	Enoyl-[acyl-carrier-protein] reductase [NADH] Mass: 29325.391 Da / Num. of mol.: 3 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 / Nicotinamide adenine dinucleotide Mass: 663.425 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#3: Chemical	ChemComp-PV4 / 2-phenoxy-5-propyl-phenol Mass: 228.286 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₁₅H₁₆O₂
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 118 / 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: 2.82 Å³/Da / Density % sol: 56.34 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: 8 % PEG 1000, 8 % PEG 8000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-2 / Wavelength: 0.873 Å
Detector	Type: RAYONIX MX-225 / Detector: CCD / Date: Jul 27, 2009
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.873 Å / Relative weight: 1
Reflection	Resolution: 2.6→43.98 Å / Num. obs: 32230 / % possible obs: 100 % / Redundancy: 6.1 % / R_merge(I) obs: 0.216 / Net I/σ(I): 9
Reflection shell	Resolution: 2.6→2.74 Å / Redundancy: 6.2 % / R_merge(I) obs: 1.167 / Mean I/σ(I) obs: 2.5 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	1.6.2_432	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3EK2

3ek2

Resolution: 2.6→19.739 Å / SU ML: 0.41 / Cross valid method: FREE R-VALUE / σ(F): 2 / Phase error: 28.43

	R_factor	Num. reflection	% reflection
R_free	0.2798	1625	5.07 %
R_work	0.2212	-	-
obs	0.2242	32039	99.96 %

Solvent computation

Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / B_sol: 43.2 Å² / k_sol: 0.307 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.1487 Å²	0 Å²	0 Å²
2-	-	1.0572 Å²	-0 Å²
3-	-	-	2.0915 Å²

Refinement step

Cycle: LAST / Resolution: 2.6→19.739 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5736	0	183	118	6037

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	6045
X-RAY DIFFRACTION	f_angle_d	1.135	8202
X-RAY DIFFRACTION	f_dihedral_angle_d	23.592	2310
X-RAY DIFFRACTION	f_chiral_restr	0.072	939
X-RAY DIFFRACTION	f_plane_restr	0.004	1038

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	1906	X-RAY DIFFRACTION	POSITIONAL
1	2	B	1906	X-RAY DIFFRACTION	POSITIONAL	0.052
1	3	C	1912	X-RAY DIFFRACTION	POSITIONAL	0.056

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 (%)
2.6-2.6927	0.4197	157	0.3369	3017	X-RAY DIFFRACTION	100
2.6927-2.8002	0.4069	175	0.3125	2983	X-RAY DIFFRACTION	100
2.8002-2.9273	0.3078	151	0.2758	2999	X-RAY DIFFRACTION	100
2.9273-3.081	0.313	174	0.2679	2992	X-RAY DIFFRACTION	100
3.081-3.2733	0.3554	165	0.2589	3014	X-RAY DIFFRACTION	100
3.2733-3.5247	0.3168	157	0.2543	3021	X-RAY DIFFRACTION	100
3.5247-3.877	0.297	157	0.2339	3060	X-RAY DIFFRACTION	100
3.877-4.4324	0.2188	161	0.1793	3040	X-RAY DIFFRACTION	100
4.4324-5.5636	0.2129	159	0.172	3079	X-RAY DIFFRACTION	100
5.5636-19.7394	0.2245	169	0.1655	3209	X-RAY DIFFRACTION	100

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.9188	-0.5517	0.1569	1.5642	0.8242	0.7223	0.1772	-0.1693	-0.5429	0.2462	-0.2356	0.9574	0.1133	-0.0975	0.1059	0.5244	-0.103	-0.1863	0.057	-0.0176	0.4788	-37.0632	27.2568	39.3665
2	1.2243	-0.2796	-1.1602	1.7768	0.9712	2.6328	0.2571	0.0693	-0.0291	0.2755	-0.2896	-0.2114	-0.1152	-0.4053	0.0252	0.235	0.0089	-0.0569	0.1149	-0.0663	0.0736	-22.7604	33.3418	35.5902
3	0.8549	-0.6937	-0.9924	3.0711	1.8467	1.5897	0.262	0.2459	-0.0801	-0.2627	-0.1293	-0.1443	-0.5267	-0.1228	-0.0374	0.2177	0.0369	-0.0742	0.1073	-0.0453	0.1189	-30.9919	27.1956	35.9593
4	0.09	-0.0183	-0.1135	0.4972	0.1231	0.7531	0.2702	0.1651	-0.0335	0.1704	0.2551	-0.152	-0.2454	0.1208	-0.3398	1.0258	0.5263	0.2733	0.6031	-0.1622	0.4233	-23.5731	30.4031	21.378
5	0.4583	-0.5954	-0.8769	4.6873	3.4236	3.0333	0.1431	0.2159	-0.2929	-0.701	-0.2643	-0.2124	-0.3414	-0.2365	-0.0384	0.2575	0.1493	-0.091	0.1548	-0.1283	0.2336	-28.9225	25.7865	28.3355
6	0.9854	-0.502	-0.5835	0.2775	0.2577	1.1489	0.8439	0.5599	0.4295	-0.9748	-0.1535	-0.0011	0.2208	-0.2188	0.6963	0.2967	0.3213	-0.0427	-0.2375	-0.6609	-1.1318	-33.4855	40.7202	27.8708
7	0.6214	-0.0178	-0.3044	2.0398	0.2968	0.1711	0.4928	0.5265	0.0281	-0.9537	-0.349	-0.1489	-0.0913	-0.1734	0.2242	0.5841	0.2832	0.0136	0.2736	0.0871	0.0935	-30.3516	54.1955	27.4203
8	0.6648	-1.3288	-0.5792	3.7294	0.4505	1.0881	-0.0121	0.1342	-0.3319	-0.0157	-0.4931	1.5052	0.0802	-0.1251	0.3891	0.182	0.0239	-0.051	0.1681	-0.2335	0.4726	-41.117	38.6064	35.6177
9	2.7293	1.5349	-2.2303	8.2218	-1.8462	3.7468	0.4822	0.4176	0.202	1.9029	-0.3731	-0.9933	-1.041	-0.4392	-0.2201	0.7289	0.163	-0.1285	0.1068	-0.0451	0.2326	-23.7448	55.1995	41.1768
10	2.2181	-0.3998	-0.2863	3.8146	2.6222	2.1653	-0.3589	-0.3617	-0.0993	0.9147	-0.1853	0.1528	0.4722	-0.0564	0.092	0.3057	0.0861	0.0443	0.1057	0.0715	0.0545	-34.2658	51.2701	38.4503
11	1.0664	0.5596	0.1949	3.689	0.8358	0.3525	-0.1901	-0.1794	0.2991	0.9796	-0.0991	0.388	0.1209	-0.0048	0.1847	0.3866	0.0071	0.0226	0.098	-0.0551	0.1674	-32.2703	43.6302	39.6531
12	0.5944	-0.9524	0.1598	4.3469	0.9095	0.5256	-0.2736	-0.114	0.6533	2.5327	0.0341	-2.5706	0.3119	-0.0634	0.1454	1.2418	-0.0291	-1.1982	0.0469	0.0644	1.2298	-14.4237	46.4839	50.1392
13	2.6339	2.8052	0.3467	5.7227	0.3108	0.1322	0.8923	0.04	-0.5185	2.3951	-0.4679	-0.3336	0.2043	-0.0104	-0.468	0.8342	-0.0408	-0.1392	0.0678	-0.0606	0.1725	-32.1274	34.6439	47.3638
14	0.733	0.0633	0.5769	1.3723	1.2625	1.7447	0.356	-0.1111	-0.1485	1.254	-0.0866	-0.6412	1.0744	-0.0237	-0.3096	0.82	-0.1052	-0.3759	0.02	0.0494	0.2309	-30.7829	44.0821	49.2976
15	0.9349	-0.6058	0.0702	0.3957	-0.0507	0.0848	-0.2998	0.0319	0.5265	0.3442	0.1829	-0.4076	0.0618	0.0501	0.1075	1.5501	0.0414	-1.0323	0.064	-0.0373	0.6908	-20.2303	52.7568	54.8049
16	0.5445	1.1479	-0.0151	3.3297	0.2225	0.0832	0.4351	0.174	0.0377	4.3528	-0.0696	0.1262	-0.7032	0.1019	-0.3777	3.8096	0.2117	0.3071	0.0354	0.1099	0.1231	-36.9273	29.4239	66.6765
17	0.4305	0.1445	0.3812	1.9268	-0.0582	0.4929	-0.1166	0.0488	-0.3228	2.1597	0.2388	0.3943	0.5903	-0.1011	0.1797	3.918	-0.0028	0.7843	0.1803	0.2064	0.4351	-38.9144	28.4634	67.2558
18	0.5593	0.8735	-0.5968	2.1708	-2.41	3.3341	-0.5751	-0.113	-0.3418	-1.4659	0.21	-0.335	0.0918	0.1335	0.3521	2.578	-0.1399	0.3725	0.726	0.491	0.8802	-44.9526	29.041	81.8586
19	0.7415	0.555	0.4447	0.5163	0.5574	1.1647	0.3366	-0.3726	-0.6103	2.3231	0.3051	-0.1763	-1.3313	-0.2631	-0.4291	5.0664	0.1392	0.0962	0.178	0.2633	0.5059	-34.9833	32.258	78.5386
20	1.4239	0.782	0.1623	0.7647	-0.0186	0.2521	1.6411	-0.322	0.0548	1.5431	-0.7965	0.2145	-0.5905	-0.0704	-0.8223	5.4101	0.0668	-0.1431	0.0892	0.1014	0.3825	-34.635	37.2709	74.1646
21	1.7921	0.8438	-4.0392	1.9978	-2.429	9.6577	0.4541	-0.2232	-0.0131	2.7833	-0.0092	0.7864	-1.2346	0.8218	-0.4156	4.568	0.0999	1.226	0.4202	0.006	0.4566	-46.9681	60.6188	75.5237
22	2.0841	0.1323	-1.0838	0.3561	-0.9271	3.1374	2.1412	-0.1276	0.5242	0.6856	-0.5894	-0.0816	-0.3372	-0.0064	-1.4952	6.5923	0.087	0.3226	0.0475	-0.0075	0.365	-35.4195	49.8055	75.1496
23	0.1369	0.3938	-0.1833	2.0395	-0.3282	0.3557	0.2601	0.0839	-0.1142	2.5346	-0.0167	-0.2314	0.2278	-0.0595	0.3713	3.5583	-0.0708	-0.3843	-0.2734	0.4211	-0.0879	-29.1641	39.8953	67.072
24	0.1331	0.1974	-0.1028	0.7361	-0.2624	0.1328	0.1835	-0.021	-0.126	1.8405	-0.1469	0.2645	-0.4552	0.0508	-0.168	4.2777	-0.0271	1.0706	0.1065	-0.0049	0.2348	-42.3412	53.597	64.8052
25	0.3648	0.5256	-0.2608	1.7951	-0.0835	1.1343	1.0554	-0.0413	-0.4439	1.3176	-0.1002	-0.489	-0.2764	0.1116	-0.3495	3.9141	-0.2017	-1.1614	0.0424	0.0093	0.1824	-24.3195	47.4192	63.9223
26	0.4615	1.0442	-0.6531	4.2558	-0.2931	1.6929	0.8698	0.2713	-0.0013	3.2992	-0.0775	-0.1205	-0.2915	-0.3665	-0.355	3.1885	0.0804	-0.2255	0.008	-0.0068	0.1174	-32.3803	40.9559	61.0095
27	1.1198	-2.0976	0.2229	4.1362	-0.9343	1.4214	-0.3056	-0.2568	-0.5706	-1.5603	0.0713	-0.1045	1.7764	0.0443	0.485	2.6372	-0.0527	1.1142	0.422	0.0614	1.2806	-54.1324	44.9683	67.6964
28	0.2692	0.0119	-0.3062	0.8589	-0.0464	0.5834	-0.4197	0.1149	-0.4035	1.0447	-0.0451	1.0255	0.915	-0.1414	0.5317	1.396	0.0382	1.2236	0.0198	0.112	1.2622	-52.5871	42.3086	53.8418
29	0.8052	0.6277	-0.074	6.2941	-0.933	0.3901	0.4193	0.1424	-0.2319	3.4066	-0.2476	0.0721	-0.5933	0.1196	0.0224	1.9466	-0.2384	-0.106	0.0823	0.0051	0.0245	-32.8359	37.2572	55.9992
30	0.1076	0.0215	-0.0545	0.7684	0.0564	0.2626	0.0991	-0.1038	0.1751	0.8163	-0.3056	0.4993	0.4843	-0.1843	0.2736	1.2184	-0.139	0.7748	0.0467	-0.0707	0.6656	-48.6761	50.242	49.7311
31	1.8299	0.0447	0.3489	1.18	0.1048	0.0866	0.3703	0.0495	-0.3224	0.3507	-0.3382	0.8835	0.4122	0.1198	-0.1146	0.1831	0.1017	-0.0528	0.0378	0.0095	0.7264	-68.3672	41.2989	26.9332
32	0.4596	-0.4098	-0.0094	0.6717	-0.0151	0.0499	0.1321	-0.0987	-0.4168	0.1624	-0.0912	-0.1539	-0.0411	-0.0411	0.0497	0.2439	0.0384	-0.2199	0.0534	0.1815	1.2701	-60.3288	42.8371	24.7217
33	1.164	-0.9403	0.0216	1.2452	-0.123	0.2202	0.2676	-0.022	-0.1947	-0.2124	-0.3322	0.4004	0.093	0.3185	0.1504	-0.3285	0.0567	-0.32	0.0584	0.2023	0.9158	-62.918	33.3909	28.5989
34	1.0963	-0.3843	-0.5105	0.2126	0.1831	0.6947	-0.3499	0.0228	-0.6943	0.1393	0.0477	0.6708	0.2679	-0.0959	0.333	0.1886	0.0974	0.1526	0.0815	0.0725	0.8856	-73.2527	30.7455	23.0918
35	0.047	-0.1362	0.0781	1.0599	-0.3066	0.3473	0.1191	-0.0482	-0.0906	0.2182	0.1763	0.072	-0.061	-0.0023	-0.2633	0.2845	0.1948	0.0568	0.0861	0.0976	1.2282	-56.1883	31.3447	4.673
36	1.446	-0.0547	0.5649	0.8507	0.1861	1.2803	0.6179	0.0092	0.2335	-0.2651	-0.0924	-0.2689	0.1198	-0.1506	-0.3267	0.0929	0.0593	0.1179	0.0042	0.0541	0.8571	-60.8897	32.1185	-1.2367
37	0.6593	-0.4172	-0.0808	6.2798	1.769	0.988	0.184	0.0671	0.7361	0.8494	0.2226	0.1678	0.2314	0.0354	-0.4672	0.1466	-0.0349	-0.1023	0.0638	0.0619	1.0993	-73.8652	34.7998	11.1653
38	1.9382	-0.0486	-1.022	0.0324	0.0344	0.801	-0.0124	-0.5872	0.7627	-0.0393	0.4909	0.3134	0.0518	0.3992	-0.2023	-0.289	-0.0165	-0.3723	0.1962	0.0605	1.0042	-75.6555	41.082	17.1584
39	1.9751	-0.0936	0.9031	0.6125	-0.0565	0.4091	-0.0834	0.0001	0.0803	0.2522	0.3513	-0.0963	-0.1108	-0.0346	-0.3331	0.0947	0.0625	-0.1012	0.0996	-0.0584	0.9478	-61.7252	43.2673	2.1061
40	0.157	-0.0656	-0.2592	0.9747	0.0091	0.5822	-0.0088	-0.1789	-0.3673	0.4197	-0.0564	0.2074	-0.1296	-0.0996	0.1396	-0.2313	0.1432	-0.0951	0.0142	0.0461	0.9054	-72.4488	44.8603	12.5693
41	0.6223	-0.5773	0.3251	0.8581	-0.3254	0.2075	0.3357	0.035	0.9382	0.0517	0.1106	0.59	-0.0949	0.1307	-0.5149	0.1143	0.1672	0.2163	0.3904	-0.0627	2.0605	-49.5432	40.3802	8.1399
42	0.1492	0.0782	-0.0427	0.083	0.0233	0.413	0.1742	0.0871	-0.2142	0.1491	0.3946	0.1027	0.1417	-0.0163	-0.3177	0.1194	0.22	-0.1787	0.2553	-0.1368	1.0001	-51.1466	54.0602	12.7717
43	0.3269	-0.0419	-0.3934	0.0163	0.0546	0.4488	-0.0152	0.4218	-0.1877	-0.3347	-0.1338	0.0065	0.1718	-0.2445	0.1164	-0.0072	0.1418	-0.0819	-0	0.0284	0.6925	-71.5833	51.6546	21.2996
44	4.2625	0.7782	4.2887	0.1761	0.7652	4.3222	0.3117	-0.3262	-0.0972	0.1801	0.0811	-0.2195	0.1591	-0.5917	-0.3757	0.1314	0.0547	-0.2832	0.2854	0.0101	0.8563	-66.0314	53.1284	11.9629
45	0.1347	0.0099	-0.0748	0.2493	-0.235	0.2415	-0.0007	-0.0346	0.1539	-0.1192	0.1129	0.2877	0.0974	-0.0464	-0.1776	-0.027	-0.0526	-0.1327	0.2205	0.0668	0.5147	-55.227	58.626	4.604

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 2:12)
2	X-RAY DIFFRACTION	2	(chain A and resid 13:25)
3	X-RAY DIFFRACTION	3	(chain A and resid 26:40)
4	X-RAY DIFFRACTION	4	(chain A and resid 41:49)
5	X-RAY DIFFRACTION	5	(chain A and resid 50:63)
6	X-RAY DIFFRACTION	6	(chain A and resid 64:105)
7	X-RAY DIFFRACTION	7	(chain A and resid 106:124)
8	X-RAY DIFFRACTION	8	(chain A and resid 125:146)
9	X-RAY DIFFRACTION	9	(chain A and resid 147:158)
10	X-RAY DIFFRACTION	10	(chain A and resid 159:171)
11	X-RAY DIFFRACTION	11	(chain A and resid 172:202)
12	X-RAY DIFFRACTION	12	(chain A and resid 203:218)
13	X-RAY DIFFRACTION	13	(chain A and resid 219:241)
14	X-RAY DIFFRACTION	14	(chain A and resid 242:249)
15	X-RAY DIFFRACTION	15	(chain A and resid 250:258)
16	X-RAY DIFFRACTION	16	(chain B and resid 2:18)
17	X-RAY DIFFRACTION	17	(chain B and resid 19:40)
18	X-RAY DIFFRACTION	18	(chain B and resid 41:50)
19	X-RAY DIFFRACTION	19	(chain B and resid 51:75)
20	X-RAY DIFFRACTION	20	(chain B and resid 76:100)
21	X-RAY DIFFRACTION	21	(chain B and resid 101:112)
22	X-RAY DIFFRACTION	22	(chain B and resid 113:126)
23	X-RAY DIFFRACTION	23	(chain B and resid 127:149)
24	X-RAY DIFFRACTION	24	(chain B and resid 150:168)
25	X-RAY DIFFRACTION	25	(chain B and resid 169:178)
26	X-RAY DIFFRACTION	26	(chain B and resid 179:192)
27	X-RAY DIFFRACTION	27	(chain B and resid 193:204)
28	X-RAY DIFFRACTION	28	(chain B and resid 205:224)
29	X-RAY DIFFRACTION	29	(chain B and resid 225:247)
30	X-RAY DIFFRACTION	30	(chain B and resid 248:258)
31	X-RAY DIFFRACTION	31	(chain C and resid 2:17)
32	X-RAY DIFFRACTION	32	(chain C and resid 18:28)
33	X-RAY DIFFRACTION	33	(chain C and resid 29:55)
34	X-RAY DIFFRACTION	34	(chain C and resid 56:92)
35	X-RAY DIFFRACTION	35	(chain C and resid 93:99)
36	X-RAY DIFFRACTION	36	(chain C and resid 100:120)
37	X-RAY DIFFRACTION	37	(chain C and resid 121:128)
38	X-RAY DIFFRACTION	38	(chain C and resid 129:147)
39	X-RAY DIFFRACTION	39	(chain C and resid 148:167)
40	X-RAY DIFFRACTION	40	(chain C and resid 168:195)
41	X-RAY DIFFRACTION	41	(chain C and resid 196:204)
42	X-RAY DIFFRACTION	42	(chain C and resid 205:223)
43	X-RAY DIFFRACTION	43	(chain C and resid 224:242)
44	X-RAY DIFFRACTION	44	(chain C and resid 243:248)
45	X-RAY DIFFRACTION	45	(chain C and resid 249:258)

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