PDB-5tf4: Crystal structure of enoyl-(acyl carrier protein) reductase from ...

ID or keywords:

Entry

Database: PDB / ID: 5tf4

Title

Crystal structure of enoyl-(acyl carrier protein) reductase from Bartonella henselae in complext with NAD

Components

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

Keywords

OXIDOREDUCTASE / SSGCID / Bartonella henselae / Enoyl-[acyl-carrier-protein] reductase / NAD / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

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

Bartonella henselae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.95 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: to be published
Title: Crystal structure of enoyl-(acyl carrier protein) reductase from Bartonella henselae in complext with NAD
Authors: Abendroth, J. / Phan, J.N. / Mayclin, S.J. / Lorimer, D.D. / Edwards, T.E.

History

Deposition	Sep 24, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 9, 2016	Provider: repository / Type: Initial release
Revision 1.1	Oct 4, 2023	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 / pdbx_prerelease_seq / pdbx_struct_oper_list Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5tf4.cif.gz	622.3 KB	Display	PDBx/mmCIF format
PDB format	pdb5tf4.ent.gz	515.4 KB	Display	PDB format
PDBx/mmJSON format	5tf4.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5tf4_validation.pdf.gz	2.1 MB	Display	wwPDB validaton report
Full document	5tf4_full_validation.pdf.gz	2.1 MB	Display
Data in XML	5tf4_validation.xml.gz	63.8 KB	Display
Data in CIF	5tf4_validation.cif.gz	89.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/tf/5tf4 ftp://data.pdbj.org/pub/pdb/validation_reports/tf/5tf4	HTTPS FTP

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Related structure data

Related structure data	4eitS S: Starting model for refinement
Similar structure data	3uic-1 6tbb-2 2qio-d 6ahe-d 3uic-4 4m89-1 6tbc-1 4alj-2 4bnf-1 1qsg-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
Other databases	TargetTrack: SSGCID-BaheA.00010.b

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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]

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

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

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

hetero molecules

182 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]

C: 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)

2

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

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

hetero molecules

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

F: 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)	122.440, 76.860, 171.600
Angle α, β, γ (deg.)	90.000, 107.730, 90.000
Int Tables number	5
Space group name H-M	C121

#1: Protein	Enoyl-[acyl-carrier-protein] reductase [NADH] Mass: 29546.826 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bartonella henselae (bacteria) / Cell line: 49882 / Gene: fabI2 / Plasmid: BaheA.00010.b.A1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) References: UniProt: A0A0H3M2Q2, enoyl-[acyl-carrier-protein] reductase (NADH)
#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-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 817 / 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: 2.17 Å³/Da / Density % sol: 43.4 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: RigakuReagents JCSG+ screen, B12: 20% PEG 3350, 200mM Potassium citrate tribasic; BaheA.00010.b.A1.PW25955 at 20.8mg/ml + 4mM NAD; cryo: 20% EG + 8mM NAD; tray 274390b12, puck yts5-10; GOL ...Details: RigakuReagents JCSG+ screen, B12: 20% PEG 3350, 200mM Potassium citrate tribasic; BaheA.00010.b.A1.PW25955 at 20.8mg/ml + 4mM NAD; cryo: 20% EG + 8mM NAD; tray 274390b12, puck yts5-10; GOL close to NAD tentatively modeled, purification buffer contains GOL

Crystal

Density Matthews: 2.17 Å³/Da / Density % sol: 43.4 %

Crystal grow

Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: RigakuReagents JCSG+ screen, B12: 20% PEG 3350, 200mM Potassium citrate tribasic; BaheA.00010.b.A1.PW25955 at 20.8mg/ml + 4mM NAD; cryo: 20% EG + 8mM NAD; tray 274390b12, puck yts5-10; GOL ...

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-G / Wavelength: 0.97856 Å

Detector

Type: RAYONIX MX-300 / Detector: CCD / Date: Jul 6, 2009

Radiation

Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97856 Å / Relative weight: 1

Reflection

Resolution: 1.95→49 Å / Num. obs: 110388 / % possible obs: 99.7 % / Observed criterion σ(I): -3 / Redundancy: 3.81 % / B_iso Wilson estimate: 25.47 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.06 / Net I/σ(I): 16.46

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	CC_1/2	Diffraction-ID	% possible all
1.95-2	3.82	0.567	2.87	0.854	1	99.6
2-2.06		0.442	3.63	0.899	1	99.8
2.06-2.12		0.372	4.28	0.928	1	99.7
2.12-2.18		0.289	5.32	0.951	1	99.7
2.18-2.25		0.22	6.79	0.972	1	99.8
2.25-2.33		0.192	7.6	0.975	1	99.8
2.33-2.42		0.151	9.36	0.983	1	99.8
2.42-2.52		0.133	10.5	0.985	1	99.8
2.52-2.63		0.108	12.4	0.99	1	99.9
2.63-2.76		0.09	14.49	0.993	1	99.9
2.76-2.91		0.073	17.39	0.995	1	99.8
2.91-3.08		0.057	21.83	0.996	1	99.9
3.08-3.3		0.046	25.69	0.998	1	99.6
3.3-3.56		0.036	32.01	0.998	1	99.8
3.56-3.9		0.03	36.96	0.999	1	99.8
3.9-4.36		0.025	43.23	0.999	1	99.6
4.36-5.03		0.023	45.87	0.999	1	99.5
5.03-6.17		0.024	43.88	0.999	1	99.5
6.17-8.72		0.022	46.61	0.999	1	99.5
8.72-49		0.02	49.87	0.999	1	94.9

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
PHENIX	1.11rc1_2513	refinement
XSCALE		data scaling
PHASER		phasing
PDB_EXTRACT	3.2	data extraction
XDS		data reduction
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4eit

4eit

Resolution: 1.95→40.863 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 19.4

	R_factor	Num. reflection	% reflection
R_free	0.1869	2005	1.82 %
R_work	0.1509	-	-
obs	0.1516	110338	99.7 %

Solvent computation

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

Displacement parameters

B_iso max: 106.24 Å² / B_iso mean: 34.5054 Å² / B_iso min: 10.82 Å²

Refinement step

Cycle: final / Resolution: 1.95→40.863 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11675	0	294	821	12790
B_iso mean	-	-	34.93	38.7	-
Num. residues	-	-	-	-	1573

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	12383
X-RAY DIFFRACTION	f_angle_d	0.835	16885
X-RAY DIFFRACTION	f_chiral_restr	0.052	1961
X-RAY DIFFRACTION	f_plane_restr	0.005	2240
X-RAY DIFFRACTION	f_dihedral_angle_d	15.78	7422

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.95-1.9988	0.2864	121	0.2293	7709	7830	100
1.9988-2.0528	0.2374	150	0.2032	7666	7816	100
2.0528-2.1132	0.2403	140	0.1931	7720	7860	100
2.1132-2.1814	0.2428	154	0.1794	7694	7848	100
2.1814-2.2594	0.206	133	0.1656	7773	7906	100
2.2594-2.3499	0.2142	153	0.1568	7638	7791	100
2.3499-2.4568	0.2024	169	0.1519	7685	7854	100
2.4568-2.5863	0.2036	138	0.1553	7795	7933	100
2.5863-2.7483	0.203	123	0.1551	7712	7835	100
2.7483-2.9604	0.2238	133	0.1558	7782	7915	100
2.9604-3.2583	0.1699	143	0.1565	7749	7892	100
3.2583-3.7295	0.2085	148	0.1392	7767	7915	100
3.7295-4.6976	0.1388	151	0.1188	7786	7937	100
4.6976-40.8722	0.1421	149	0.1418	7857	8006	99

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	3.1481	0.3613	-0.1684	3.4746	-1.2291	3.4313	0.0185	-0.042	0.0178	-0.0244	-0.0683	0.3244	0.0872	-0.3967	0.0223	0.1317	-0.0638	-0.003	0.3428	-0.0614	0.2572	-23.6145	10.2456	43.88
2	3.5123	-1.514	0.0213	8.0629	-1.1888	2.2554	0.18	-0.438	-0.4143	0.3306	-0.2764	1.0548	0.2655	-1.0618	0.0854	0.3071	-0.1484	0.089	0.6138	-0.1384	0.5348	-32.4802	4.5783	49.8725
3	2.2802	-0.3187	1.0514	0.9847	-0.6769	1.2999	0.1267	-0.0793	-0.3103	-0.1114	-0.0148	0.2404	0.3804	-0.3625	-0.0691	0.2573	-0.1212	0.0247	0.2715	-0.0343	0.2547	-14.9345	-2.2089	49.4096
4	1.6916	-0.1446	1.136	1.7962	-0.4801	0.9331	0.0046	-0.1564	-0.0309	0.098	-0.0047	0.0593	0.1107	-0.2988	0.0229	0.1772	-0.0856	0.022	0.1895	-0.0297	0.1983	-8.0315	3.6369	50.305
5	5.1221	0.2684	2.0925	3.6183	-0.6578	5.2294	-0.0008	-0.8739	0.2321	0.2878	-0.0281	0.2396	-0.3576	-0.887	0.0097	0.2245	0.065	-0.0006	0.3884	-0.0957	0.2221	-10.5207	18.5724	65.2037
6	2.6983	-0.1468	0.74	1.3541	-0.3297	0.5097	-0.2008	-0.1283	0.2797	0.0751	0.0192	0.0601	-0.088	-0.2127	0.1733	0.188	-0.0277	-0.0159	0.1617	-0.031	0.2201	-7.392	16.5144	52.2346
7	2.1961	0.576	0.3045	3.722	0.2553	3.2124	-0.1363	0.1141	-0.0319	-0.0397	-0.0205	-0.2878	-0.0158	0.3985	0.1359	0.1173	-0.0426	-0.0068	0.2296	0.0345	0.1709	33.9233	9.6518	70.064
8	6.0507	-3.513	1.668	2.088	-0.9139	5.5025	-0.2869	0.0744	0.6854	-0.3892	0.1239	-0.19	-0.3811	0.3031	0.1882	0.232	-0.082	-0.0641	0.2876	0.0376	0.2318	37.7779	20.1857	75.6117
9	0.2077	0.3529	-0.6574	2.4784	-0.3695	3.4418	-0.2566	0.6053	0.5101	0.0238	-0.099	-0.5172	0.0979	1.3345	0.3058	0.1483	-0.2821	-0.0194	0.713	0.2249	0.4075	41.2397	19.2115	61.3083
10	3.3805	-2.024	0.8845	2.9948	-0.418	1.2005	-0.2496	0.0003	0.4994	-0.0142	0.0045	-0.04	-0.4587	0.2366	0.2077	0.3304	-0.1234	-0.0779	0.213	0.0252	0.2865	20.6483	26.106	60.9532
11	5.4936	-2.334	0.7515	1.7648	0.4074	2.8181	0.0747	0.6534	-0.0398	-0.3955	-0.0546	-0.0848	-0.1689	1.316	0.0667	0.2449	-0.1188	0.0236	0.5853	0.0788	0.2116	33.2583	16.3735	52.5321
12	3.403	-0.6752	1.3404	3.3557	-0.1319	1.7773	-0.1313	0.102	0.3911	0.0493	0.0111	-0.1103	-0.2244	0.136	0.0408	0.1961	-0.0625	-0.0049	0.113	0.0118	0.1216	17.6013	14.5173	61.1192
13	2.4897	-2.1823	-0.385	5.07	2.8137	3.4093	-0.2486	0.3662	0.1821	-0.0582	0.0808	-0.0904	-0.0656	0.238	0.169	0.2064	-0.1044	-0.0063	0.2154	0.045	0.1789	20.5809	15.3112	53.1373
14	3.3234	-0.0003	-0.3938	1.2985	-0.1607	2.378	-0.1245	-0.247	0.3757	0.1303	0.0311	0.0761	-0.2061	-0.0234	0.0712	0.1723	-0.005	-0.0089	0.1177	-0.0179	0.1813	13.9507	13.7739	71.5571
15	1.6535	0.3683	1.1822	2.2465	1.2853	5.0837	-0.0993	0.1642	-0.1004	0.1145	0.0451	-0.1362	0.2522	0.3309	0.063	0.1279	-0.0154	0.0308	0.1419	0.0164	0.1799	24.8001	2.3655	63.8132
16	4.5022	-1.2354	1.432	4.0171	0.5573	3.5074	-0.1321	-0.3097	-0.2032	0.186	0.023	0.3578	-0.1168	-0.2917	0.1325	0.1715	-0.0253	0.0281	0.1167	-0.0013	0.1508	6.7565	8.3155	67.6896
17	3.8533	1.5359	1.1178	3.7037	1.0757	3.0912	0.2621	0.0736	-0.7901	-0.1686	-0.0773	-0.2612	0.5927	0.1953	-0.1554	0.3352	0.0629	0.0287	0.1431	0.0146	0.4106	19.3212	-17.6855	65.4733
18	4.0987	-0.113	0.5702	0.7416	0.0763	0.9506	0.4705	0.139	-1.1307	-0.4658	-0.1601	0.0916	0.8187	0.0816	-0.2298	0.6521	0.0376	-0.0388	0.2297	-0.0151	0.7335	12.3929	-26.8295	63.3391
19	1.6371	0.1172	0.2107	1.7508	-0.558	1.0185	0.0219	-0.1227	-0.5369	0.0084	0.0242	0.1043	0.4469	-0.0203	-0.0832	0.3894	-0.0764	0.0459	0.2068	0.0505	0.4247	6.9862	-19.1883	69.371
20	1.9091	-0.1125	1.7471	1.8997	-0.7415	1.9372	0.0566	0.2864	-0.4997	-0.4575	0.1175	0.1873	0.7008	0.0699	-0.142	0.4452	-0.1067	0.0149	0.2427	-0.0767	0.3522	-3.4465	-12.87	46.9084
21	1.9887	0.2102	0.8854	2.087	-1.3322	2.5905	-0.0117	-0.0434	-0.2941	-0.0174	0.0496	0.0426	0.2913	-0.1383	0.0031	0.2053	-0.0405	0.0484	0.1206	-0.0162	0.2553	5.9503	-8.3611	61.4773
22	2.279	0.5169	2.5179	1.3888	2.1446	7.3299	0.1219	-0.0585	-0.1738	0.0729	0.1176	-0.0263	0.4101	0.1252	-0.2049	0.1713	-0.0477	0.048	0.1161	0.005	0.2045	2.5535	-3.7444	61.1716
23	2.9531	-0.0059	0.4795	2.4024	-0.9462	0.4394	0.0885	0.477	-0.4933	-0.3353	0.0224	-0.0131	1.0353	-0.0485	-0.0054	0.3675	-0.0498	0.018	0.1808	-0.0805	0.2918	12.4263	-9.4031	55.1635
24	2.2644	-0.6718	1.519	3.933	-0.2988	4.5226	0.0872	0.702	-0.3562	-0.4733	-0.0553	0.0241	0.3488	0.5068	-0.0532	0.2727	0.0376	0.038	0.4462	-0.1318	0.2738	20.9352	-5.1255	42.3413
25	2.1974	-0.4337	0.7379	2.9089	0.1559	2.3651	0.0959	-0.0684	-0.2451	0.0604	-0.0171	-0.1367	0.1227	0.1548	-0.0135	0.1657	-0.0169	0.0323	0.1034	0.0133	0.205	19.285	-4.5502	65.2589
26	2.8797	-0.5044	0.9917	4.7111	-0.8044	1.9838	-0.0636	0.5764	-0.0001	-0.5118	-0.0859	-0.2304	0.1712	0.5318	0.1549	0.2025	-0.0589	0.0354	0.3111	-0.0258	0.1691	17.6064	2.7809	46.3033
27	2.9103	-0.1599	-1.8228	1.9163	0.8263	4.0408	-0.169	0.7901	0.5427	-0.4814	-0.2357	0.4239	-0.8786	-0.4265	0.3774	0.4738	-0.0229	-0.242	0.3451	0.0801	0.5053	-4.6652	32.8651	36.8479
28	1.8437	0.164	-0.5142	2.0438	0.3515	0.4627	-0.2703	0.5608	0.6241	-0.506	0.0464	0.3278	-0.6235	0.0911	0.0808	0.5337	-0.111	-0.2122	0.3139	0.1943	0.4759	-1.7638	33.6732	34.6793
29	5.7831	0.2512	-1.0075	2.2092	0.1354	1.4852	0.0756	0.0132	0.3987	-0.6035	-0.029	-0.0931	-0.931	0.6615	-0.0164	0.8546	-0.3961	-0.2063	0.7074	0.3809	0.5604	5.2554	39.9614	28.8161
30	1.2095	-1.414	0.2731	1.8794	-0.9962	2.1159	-0.2	0.0361	0.6168	0.0041	0.222	0.1453	-0.8075	0.5432	0.1098	0.7503	-0.1666	-0.2545	0.2047	0.1823	0.7717	5.3246	43.7561	43.0635
31	1.662	-0.3719	0.6163	1.4759	-0.3863	1.6727	-0.1978	0.26	0.3933	-0.166	-0.0604	0.0045	-0.54	0.3095	0.2627	0.4027	-0.1532	-0.1205	0.2659	0.0937	0.3511	13.0683	30.1678	46.1449
32	2.1003	-0.0809	0.2427	1.2806	-0.1705	2.0361	-0.2215	0.1616	0.2984	-0.104	0.0242	0.0814	-0.3549	0.1482	0.1541	0.2478	-0.0925	-0.0741	0.171	0.03	0.2442	7.6213	22.0311	48.9381
33	2.4951	-1.0804	0.8811	3.4921	0.895	1.947	-0.1662	0.2206	0.5478	-0.3125	0.2019	-0.3223	-0.2315	0.5445	-0.1039	0.276	-0.127	-0.0716	0.2573	0.0414	0.2947	6.377	22.3424	40.051
34	2.4054	-0.8517	-0.2778	2.3253	0.773	2.4607	-0.0625	0.4826	0.1136	-0.2298	0.009	-0.1643	-0.0344	0.2496	0.0202	0.1898	-0.0946	-0.0292	0.2812	0.0249	0.1829	3.8951	12.2627	36.2214
35	2.5904	-0.0889	0.9286	3.6965	-1.2764	5.2307	0.1187	-0.195	0.0116	0.1776	-0.1049	0.1725	-0.2505	-0.536	-0.0568	0.1682	0.0742	0.0352	0.444	-0.0533	0.2399	-23.3444	14.5413	14.9938
36	3.8848	0.4187	0.1375	2.8619	1.2305	1.595	0.0228	-0.12	0.5417	-0.2469	-0.2479	0.494	-0.6068	-0.7269	0.1733	0.3348	0.1739	-0.0371	0.5288	-0.0655	0.3302	-24.5074	22.3641	11.2078
37	2.1632	-0.2326	-1.2155	1.5206	0.1224	3.2211	0.0939	-0.1408	0.2841	-0.0019	-0.1214	0.0756	-0.4819	-0.1338	0.0209	0.2109	0.0288	-0.0284	0.2397	-0.0271	0.2281	-9.5501	20.3088	5.7584
38	0.8431	-0.2207	1.2709	1.5013	-3.2908	9.8716	0.011	-0.018	-0.0174	0.0052	-0.0176	-0.0245	-0.1725	-0.0516	0.0073	0.1122	0.0017	0.0018	0.1865	-0.0148	0.1732	-3.0576	13.1665	7.4455
39	3.4085	0.834	3.852	1.577	1.4101	5.5015	-0.1288	-0.1108	0.0946	-0.1714	0.0697	0.2617	-0.9115	-1.0856	0.0028	0.234	0.0849	0.0096	0.4007	-0.005	0.2089	-15.2545	10.5756	3.989
40	2.2892	-0.4795	0.029	1.7491	-0.0973	2.2571	0.1136	0.1656	0.0334	-0.2103	-0.0692	0.1375	0.0955	-0.5714	-0.0447	0.146	-0.0202	-0.0034	0.3081	0.0125	0.1978	-17.2155	2.1539	-2.4151
41	3.6748	1.0135	0.6578	4.2959	-0.0259	3.7447	0.3138	0.2291	-0.2269	-0.046	-0.0876	-0.257	0.3104	0.769	-0.2386	0.3223	0.2319	0.0385	0.5341	-0.1041	0.2363	20.5653	-15.286	-17.7643
42	1.3151	-0.8485	-1.0879	1.3252	-0.256	2.2585	0.1711	0.5462	-0.4663	-0.4492	-0.1145	-0.1901	0.6192	0.4037	-0.0244	0.4747	0.2435	-0.0149	0.5619	-0.1606	0.3333	18.3151	-19.879	-22.1332
43	3.6507	-0.1001	-0.8519	1.2454	0.206	2.0988	0.0644	0.1379	-0.6463	-0.0062	-0.0523	-0.1027	0.6125	0.2187	0.0193	0.3976	0.0885	-0.0673	0.2654	-0.0384	0.296	10.178	-23.9786	-8.2085
44	4.8492	-0.3438	-1.0581	1.9466	0.2949	2.1873	0.2861	0.018	-0.3137	-0.1131	-0.1409	0.0151	0.2244	0.1576	-0.1489	0.2519	0.0126	-0.0161	0.2609	-0.0188	0.1561	5.8839	-10.8963	-8.3766
45	6.4412	2.1229	1.9293	1.9014	1.2065	4.2781	0.1506	0.0764	-0.0356	-0.0365	-0.0824	-0.0932	0.3026	0.2332	-0.0752	0.2308	0.0577	0.0138	0.1875	-0.0109	0.1613	7.9428	-13.2128	-0.7431
46	4.3778	-2.5567	2.2276	3.1486	-1.6284	3.7814	0.1467	0.2986	-0.4032	-0.2538	-0.0464	0.3247	0.2823	-0.0729	-0.0957	0.1754	-0.0089	0.0256	0.2853	-0.0446	0.1729	1.3346	-7.1353	-18.6376
47	1.973	0.4435	0.0504	1.1094	0.3826	3.2146	0.0204	0.2725	0.0113	-0.1592	-0.0295	-0.0105	0.0079	0.1004	-0.0147	0.1894	0.0276	0.0192	0.2417	0.0087	0.1245	7.8655	-0.825	-13.429

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 4 through 44 )	A	4 - 44
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 45 through 59 )	A	45 - 59
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 60 through 159 )	A	60 - 159
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 160 through 205 )	A	160 - 205
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 206 through 224 )	A	206 - 224
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 225 through 267 )	A	225 - 267
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 4 through 44 )	B	4 - 44
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 45 through 59 )	B	45 - 59
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 60 through 86 )	B	60 - 86
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 87 through 124 )	B	87 - 124
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 125 through 138 )	B	125 - 138
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 139 through 159 )	B	139 - 159
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 160 through 183 )	B	160 - 183
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 184 through 224 )	B	184 - 224
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 225 through 246 )	B	225 - 246
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 247 through 262 )	B	247 - 262
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 4 through 44 )	C	4 - 44
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 45 through 71 )	C	45 - 71
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 72 through 100 )	C	72 - 100
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 101 through 124 )	C	101 - 124
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 125 through 159 )	C	125 - 159
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 160 through 183 )	C	160 - 183
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 184 through 205 )	C	184 - 205
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 206 through 224 )	C	206 - 224
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 225 through 246 )	C	225 - 246
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 247 through 263 )	C	247 - 263
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 4 through 23 )	D	4 - 23
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 24 through 44 )	D	24 - 44
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 45 through 59 )	D	45 - 59
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 60 through 85 )	D	60 - 85
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 86 through 138 )	D	86 - 138
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 139 through 183 )	D	139 - 183
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 184 through 205 )	D	184 - 205
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 206 through 271 )	D	206 - 271
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 4 through 23 )	E	4 - 23
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 24 through 71 )	E	24 - 71
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 72 through 159 )	E	72 - 159
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 160 through 183 )	E	160 - 183
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 184 through 206 )	E	184 - 206
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 207 through 271 )	E	207 - 271
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 6 through 23 )	F	6 - 23
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 24 through 59 )	F	24 - 59
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 60 through 137 )	F	60 - 137
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 138 through 159 )	F	138 - 159
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 160 through 183 )	F	160 - 183
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 184 through 224 )	F	184 - 224
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 225 through 265 )	F	225 - 265

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