PDB-5o30: Crystal structure of the novel halohydrin dehalogenase HheG

ID or keywords:

Entry

Database: PDB / ID: 5o30

Title

Crystal structure of the novel halohydrin dehalogenase HheG

Components

Putative oxidoreductase

Keywords

LYASE / halohydrin dehalogenase / short-chain dehydrogenase/lyase / Rossman-fold

Function / homology

: / Enoyl-(Acyl carrier protein) reductase / Short-chain dehydrogenase/reductase SDR / oxidoreductase activity / NAD(P)-binding domain superfamily / ACETATE ION / Putative oxidoreductase / Putative oxidoreductase

Function and homology information

Biological species

Ilumatobacter coccineus YM16-304 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.3 Å

Authors

Diederich, C. / Schallmey, A. / Blankenfeldt, W.

Funding support

Germany, 1items

Citation

Journal: Acs Catalysis / Year: 2017
Title: HheG, a Halohydrin Dehalogenase with Activity on Cyclic Epoxides
Authors: Koopmeiners, J. / Diederich, C. / Solarczek, J. / Voss, H. / Meyer, J. / Blankenfeldt, W. / Schallemy, A.

History

Deposition	May 23, 2017	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 13, 2017	Provider: repository / Type: Initial release
Revision 1.1	May 2, 2018	Group: Data collection / Category: reflns / reflns_shell Item: _reflns.pdbx_Rpim_I_all / _reflns_shell.pdbx_Rpim_I_all
Revision 2.0	May 8, 2024	Group: Atomic model / Data collection / Database references Category: atom_site / chem_comp_atom ...atom_site / chem_comp_atom / chem_comp_bond / database_2 Item: _atom_site.occupancy / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5o30.cif.gz	1.4 MB	Display	PDBx/mmCIF format
PDB format	pdb5o30.ent.gz	1.2 MB	Display	PDB format
PDBx/mmJSON format	5o30.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5o30_validation.pdf.gz	525.7 KB	Display	wwPDB validaton report
Full document	5o30_full_validation.pdf.gz	541 KB	Display
Data in XML	5o30_validation.xml.gz	97.3 KB	Display
Data in CIF	5o30_validation.cif.gz	135.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/o3/5o30 ftp://data.pdbj.org/pub/pdb/validation_reports/o3/5o30	HTTPS FTP

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Related structure data

Similar structure data	6i9w-d 6i9v-1 6i9u-1 6i9u-3 6zz0-d 4one-d 6i9u-4 3w8d-1 6i9v-2 6pzn-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) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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 (1) #77 - May 2006 Glucose Oxidase similarity (1)

Deposited unit

A: Putative oxidoreductase

B: Putative oxidoreductase

C: Putative oxidoreductase

D: Putative oxidoreductase

E: Putative oxidoreductase

F: Putative oxidoreductase

G: Putative oxidoreductase

H: Putative oxidoreductase

I: Putative oxidoreductase

J: Putative oxidoreductase

hetero molecules

299 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Putative oxidoreductase

B: Putative oxidoreductase

C: Putative oxidoreductase

D: Putative oxidoreductase

hetero molecules

defined by author&software
Evidence: gel filtration
120 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: Putative oxidoreductase

F: Putative oxidoreductase

E: Putative oxidoreductase

F: Putative oxidoreductase

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

3

G: Putative oxidoreductase

H: Putative oxidoreductase

G: Putative oxidoreductase

H: Putative oxidoreductase

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

4

I: Putative oxidoreductase

J: Putative oxidoreductase

I: Putative oxidoreductase

J: Putative oxidoreductase

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

Unit cell

Length a, b, c (Å)	194.877, 194.877, 195.179
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	152
Space group name H-M	P3₁21

Components on special symmetry positions

ID	Model	Components
1	1	E-375- HOH
2	1	E-484- HOH
3	1	F-413- HOH
4	1	F-483- HOH
5	1	G-344- HOH
6	1	I-352- HOH
7	1	J-338- HOH
8	1	J-382- HOH

#1: Protein	Putative oxidoreductase Mass: 29915.795 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Ilumatobacter coccineus YM16-304 (bacteria) Gene: YM304_35350 / Plasmid: pET-28a / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Gold / References: UniProt: M5A5Y8, UniProt: A0A6C7EF96*PLUS
#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₃O₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1249 / 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: 3.59 Å³/Da / Density % sol: 65 % / Description: diamond-shaped
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 4.5 Details: 0.1M sodium acetat pH 4.5, 1M ammonium phosphate dibasic

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1.00003 Å
Detector	Type: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Apr 26, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.00003 Å / Relative weight: 1
Reflection	Resolution: 2.3→87.18 Å / Num. obs: 189092 / % possible obs: 100 % / Redundancy: 10.4 % / CC_1/2: 0.999 / R_pim(I) all: 0.039 / Net I/σ(I): 21
Reflection shell	Resolution: 2.3→2.34 Å / Redundancy: 10.8 % / Mean I/σ(I) obs: 2 / Num. unique obs: 9293 / CC_1/2: 0.89 / R_pim(I) all: 0.455 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	(dev_2666: ???)	refinement
XDS		data reduction
Aimless		data scaling
SHELXDE		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.3→65.06 Å / SU ML: 0.26 / Cross valid method: FREE R-VALUE / σ(F): 0.01 / Phase error: 21.67

	R_factor	Num. reflection	% reflection
R_free	0.2032	18820	5.11 %
R_work	0.19	-	-
obs	0.1907	188958	99.95 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.3→65.06 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18881	0	14	1249	20144

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	19344
X-RAY DIFFRACTION	f_angle_d	0.57	26254
X-RAY DIFFRACTION	f_dihedral_angle_d	9.678	11446
X-RAY DIFFRACTION	f_chiral_restr	0.043	3006
X-RAY DIFFRACTION	f_plane_restr	0.003	3503

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 (%)
2.3-2.3262	0.3034	602	0.2988	11674	X-RAY DIFFRACTION	100
2.3262-2.3535	0.2866	570	0.286	11720	X-RAY DIFFRACTION	100
2.3535-2.3822	0.2864	572	0.2895	11664	X-RAY DIFFRACTION	100
2.3822-2.4124	0.322	677	0.2944	11594	X-RAY DIFFRACTION	100
2.4124-2.4441	0.3184	620	0.279	11652	X-RAY DIFFRACTION	100
2.4441-2.4776	0.3087	591	0.2798	11631	X-RAY DIFFRACTION	100
2.4776-2.513	0.2856	714	0.2668	11542	X-RAY DIFFRACTION	100
2.513-2.5505	0.2755	628	0.2572	11661	X-RAY DIFFRACTION	100
2.5505-2.5904	0.2606	708	0.2505	11525	X-RAY DIFFRACTION	100
2.5904-2.6328	0.2477	710	0.2364	11635	X-RAY DIFFRACTION	100
2.6328-2.6782	0.2568	638	0.2486	11639	X-RAY DIFFRACTION	100
2.6782-2.7269	0.2565	574	0.2396	11706	X-RAY DIFFRACTION	100
2.7269-2.7794	0.2431	598	0.2312	11618	X-RAY DIFFRACTION	100
2.7794-2.8361	0.2401	742	0.2268	11542	X-RAY DIFFRACTION	100
2.8361-2.8978	0.2602	620	0.2345	11611	X-RAY DIFFRACTION	100
2.8978-2.9652	0.2489	599	0.2165	11857	X-RAY DIFFRACTION	100
2.9652-3.0394	0.2436	594	0.2189	11553	X-RAY DIFFRACTION	100
3.0394-3.1215	0.2309	636	0.2068	11604	X-RAY DIFFRACTION	100
3.1215-3.2134	0.2116	540	0.1996	11754	X-RAY DIFFRACTION	100
3.2134-3.3171	0.2178	624	0.203	11685	X-RAY DIFFRACTION	100
3.3171-3.4357	0.202	598	0.1871	11672	X-RAY DIFFRACTION	100
3.4357-3.5732	0.2115	633	0.188	11668	X-RAY DIFFRACTION	100
3.5732-3.7358	0.1725	638	0.1636	11633	X-RAY DIFFRACTION	100
3.7358-3.9327	0.164	662	0.1536	11590	X-RAY DIFFRACTION	100
3.9327-4.1791	0.1479	576	0.147	11695	X-RAY DIFFRACTION	100
4.1791-4.5017	0.1535	630	0.1431	11654	X-RAY DIFFRACTION	100
4.5017-4.9546	0.1557	676	0.1327	11586	X-RAY DIFFRACTION	100
4.9546-5.6712	0.1635	588	0.1532	11717	X-RAY DIFFRACTION	100
5.6712-7.1436	0.191	686	0.1744	11604	X-RAY DIFFRACTION	100
7.1436-65.0857	0.1633	576	0.1716	11688	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	1.9857	-1.2382	-1.2068	1.8124	1.4627	3.3167	0.2277	-0.0074	0.2515	-0.4643	-0.1161	-0.4441	-0.5634	1.023	-0.0898	0.6664	-0.2459	0.089	1.2672	-0.0543	0.3433	125.8524	53.328	43.1607
2	0.7669	-0.3198	0.3528	1.4009	-0.6887	1.405	0.0549	0.1368	0.0271	-0.2511	-0.0033	-0.1607	-0.3598	0.4382	-0.0577	0.5576	-0.0454	0.0308	0.7567	-0.0237	0.204	108.9825	52.7395	42.0369
3	1.5013	-0.6475	0.0473	0.2937	0.2267	4.201	-0.1723	0.3353	0.182	-0.8328	0.1794	-0.3136	-0.6904	0.5903	-0.0181	0.6188	-0.0799	0.0155	0.8628	0.0285	0.2075	112.4119	55.4773	50.9966
4	1.6199	0.6765	1.6096	6.4584	-0.3925	1.783	0.174	2.3067	1.0276	-1.8748	-0.0095	-0.6144	-1.0476	0.1386	-0.1612	1.4284	-0.3549	0.1399	1.1263	0.038	0.6856	117.6894	77.6501	53.9139
5	1.2055	-0.1703	-0.093	1.2796	0.2986	0.8844	0.0539	-0.0096	0.0961	-0.0499	0.0435	-0.1875	-0.597	0.5728	-0.0976	0.6038	-0.1216	0.0238	0.8707	0.0037	0.2588	114.6113	56.0614	58.2601
6	0.9923	-0.8234	-0.5505	2.8014	1.2682	4.2782	-0.0256	0.1008	-0.1493	0.3607	0.2291	-0.4179	0.1884	1.0772	-0.1838	0.4885	0.066	-0.0763	1.0975	-0.0945	0.3031	123.1096	46.008	81.5932
7	0.8992	0.0919	0.1051	0.7909	0.4187	1.2653	0.0372	-0.1342	-0.0062	0.1155	0.0148	-0.1371	-0.3125	0.3642	-0.0585	0.5493	-0.0529	-0.0211	0.7345	0.005	0.1936	108.1697	53.1614	78.7441
8	2.2111	1.5329	0.5031	3.7026	1.4267	0.8783	0.1059	-0.0058	-0.2418	0.1903	-0.024	-0.1932	-0.1333	0.534	-0.0687	0.4198	0.0183	-0.0189	0.7106	0.007	0.2025	110.0967	41.919	65.8968
9	2.419	0.7282	-1.3908	0.8557	0.11	6.781	0.1373	-0.2629	0.2752	0.0543	-0.0827	0.2043	-1.0204	-0.4719	-0.05	0.9695	0.4301	0.0975	1.0554	0.0351	0.3446	71.2998	67.6447	79.8347
10	0.6446	0.0458	0.0639	0.74	0.3219	1.182	0.1031	-0.1693	0.0903	0.2275	-0.0136	0.1579	-0.5522	-0.4348	-0.0915	0.688	0.1037	0.0299	0.8187	0.0207	0.2226	85.2374	58.7411	81.1588
11	2.0826	0.0468	-1.0311	0.0123	-0.2281	4.2137	0.3291	-0.6215	0.2782	0.5937	-0.4048	0.1685	-0.9192	-0.1453	0.0814	0.7482	0.17	0.0059	0.9157	-0.0123	0.2355	84.1838	63.1478	71.9701
12	4.7243	-0.9403	-2.1746	2.2563	3.9769	7.0716	0.5545	-2.0132	2.1953	1.7836	-0.1777	0.2817	-2.8418	0.2233	-0.374	1.8902	0.0707	0.1654	0.9273	-0.1599	0.8585	90.6874	85.122	69.1474
13	1.4253	1.0164	-0.9895	1.6322	-1.1825	2.562	0.1982	-0.1401	0.2262	0.2477	-0.0923	0.2296	-0.7247	-0.4685	-0.0981	0.7638	0.2523	0.022	0.812	-0.0038	0.2496	82.4027	64.8008	64.553
14	2.5958	1.6796	-0.8462	1.3321	-1.6494	8.2127	-0.0369	0.0304	0.2235	-0.1688	0.1299	0.1997	-0.5971	-0.796	-0.0931	0.6022	0.2814	-0.008	1.0029	0.0579	0.273	72.766	62.9386	44.6428
15	0.8468	-0.1654	0.1126	0.7043	-0.6604	1.0908	0.01	0.0859	0.0142	-0.0582	0.144	0.1876	-0.4103	-0.5826	-0.1389	0.6584	0.1609	-0.0017	0.856	0.0462	0.2278	81.5047	59.0542	41.9868
16	1.096	-0.0748	-0.1795	1.61	-1.7703	2.9914	-0.03	0.2453	0.0153	-0.5086	0.1138	0.179	-0.4814	-0.3217	-0.0922	0.5758	0.1626	0.0112	0.8259	0.0138	0.2165	82.273	56.8155	50.9083
17	1.7337	-0.499	-0.2777	4.1474	-1.5625	1.309	0.0349	0.0347	-0.2087	-0.3034	0.0762	0.3703	-0.3743	-0.5543	-0.1077	0.4938	0.1127	-0.0338	0.8465	0.0119	0.2236	79.7042	50.1033	57.0243
18	2.2723	0.7344	0.1386	5.6875	-0.8707	3.5809	0.0059	0.7003	-0.1347	-0.8308	-0.0098	-0.79	0.2014	0.3408	0.0107	0.3223	-0.0502	0.1135	0.8676	-0.044	0.3906	119.4593	3.5009	36.1695
19	0.5994	-0.1807	0.2707	1.4912	-0.4959	0.7864	-0.0792	0.1568	0.0285	-0.1817	-0.0108	-0.3922	0.0147	0.2217	0.0958	0.1988	-0.0183	0.0405	0.6696	-0.0095	0.4008	120.9124	3.6761	53.5027
20	1.022	2.6178	0.3257	7.1832	0.1017	1.4191	-0.1057	0.2587	-0.0983	-0.3703	0.1945	-0.5592	0.2239	0.1519	-0.0898	0.207	0.0187	0.0282	0.685	-0.0415	0.3249	107.7893	-3.8525	47.853
21	4.2442	0.2475	0.1439	5.1475	0.3382	3.6884	-0.1228	0.6755	0.3806	-0.5541	-0.0296	0.7194	-0.3693	-0.4842	0.1537	0.2865	-0.0166	-0.1362	0.8336	0.0785	0.482	83.1313	11.7339	38.789
22	1.3513	-0.0347	-0.0691	1.0702	0.1186	0.4355	-0.0655	0.1913	0.0401	-0.1851	-0.0071	0.2793	-0.0532	-0.2082	0.0772	0.2211	-0.0109	-0.0503	0.7304	-0.0111	0.3894	83.4317	3.4206	52.9655
23	0.3708	1.4498	0.7051	6.3394	2.0501	2.0778	-0.0198	0.2418	0.055	-0.132	-0.1254	0.3713	-0.2253	-0.1342	0.1575	0.2196	0.0218	-0.0152	0.6631	0.0216	0.3654	96.7934	14.2501	52.6846
24	5.8208	1.6309	1.5693	0.6436	0.7468	2.9167	-0.0244	0.4259	0.4229	-0.1102	-0.3688	0.5492	-0.2321	-0.2164	0.391	0.3806	-0.0635	-0.1327	1.0138	0.1625	1.4305	53.3395	24.588	58.5928
25	2.3227	-0.3319	1.172	0.0545	-0.1709	0.593	-0.0809	0.3424	1.1809	-0.1072	0.0374	-0.0073	-0.3074	0.042	0.0504	0.4505	-0.0231	-0.1328	0.9771	0.2816	1.6616	50.1874	28.1908	56.9118
26	4.7668	-1.633	2.0336	0.9692	-0.5731	1.4876	0.0519	0.9402	0.7108	-0.2699	-0.1601	0.2927	-0.1868	0.076	0.1078	0.5736	-0.1161	-0.188	1.4255	0.5552	1.7206	59.355	25.7645	47.4544
27	3.3307	-0.3155	-0.0527	1.3316	0.0372	0.9215	-0.1455	0.1672	1.1215	-0.0754	0.0197	0.0693	-0.2968	0.0412	0.1172	0.2777	-0.0224	-0.0623	0.8522	0.0408	1.1135	59.6547	17.1388	61.0946
28	3.292	-0.0512	0.0367	0.8036	-0.1104	0.7628	-0.0142	0.015	0.4054	-0.001	0	0.0633	-0.0951	0.0011	0.0139	0.184	-0.0123	-0.03	0.7501	-0.0282	0.8104	52.7354	7.6257	63.7416
29	6.4105	0.1077	1.0291	1.5739	-0.1935	0.1934	0.0957	0.6964	0.267	-0.1845	0.2938	-0.3917	-0.139	0.2563	-0.3826	0.2744	0.0183	0.0003	0.9145	0.056	1.1623	47.0434	13.1801	58.0168
30	2.7751	-2.8996	3.0086	7.3813	-0.155	5.3142	-0.0951	0.2699	0.2149	-0.9162	0.1166	-1.8439	-0.1621	1.7846	-0.0252	0.6836	-0.1197	0.0086	1.6188	0.19	1.244	43.9208	7.0673	36.1592
31	3.2007	-0.923	-0.1081	1.0304	0.1926	0.8409	-0.1202	0.4017	0.6939	-0.11	0.1236	0.1342	-0.2006	0.1266	-0.0059	0.3013	-0.0168	-0.0384	0.9426	0.1471	1.2135	39.6768	15.2784	56.6071
32	2.8	-0.362	0.7879	0.7114	-0.2206	0.8164	-0.0264	-0.1062	1.0805	0.017	-0.0465	0.0216	-0.3055	-0.1403	0.045	0.4445	0.0738	-0.0685	1.0297	0.0059	1.8397	18.0144	28.5056	62.1501
33	2.24	-0.1995	-0.0436	0.3925	0.1369	0.5616	-0.0792	0.2283	0.5073	-0.0551	-0.031	0.1141	-0.1617	-0.1686	0.0909	0.2346	0.0179	-0.045	0.9939	0.039	1.1165	17.1467	11.4882	61.3794
34	5.8789	-0.2395	0.8664	1.5366	-0.6225	0.3535	-0.0597	-0.5125	0.7553	0.121	0.0856	0.4083	-0.2977	-0.5164	-0.0312	0.2932	0.0019	-0.0252	0.9899	-0.0098	1.291	25.812	15.1186	64.9694
35	1.9433	2.4178	1.0298	4.1448	-1.812	8.9635	-0.2745	-1.4458	0.4905	0.7566	0.2594	2.2119	-1.0974	-2.4159	0.0151	0.764	0.1752	0.0186	1.7141	-0.4723	1.6184	28.8523	20.3345	86.3323
36	2.4094	-0.1226	0.5268	0.5548	-0.1048	1.0192	-0.1001	-0.0511	0.8745	0.0274	0.049	0.0041	-0.2582	-0.2178	0.0417	0.303	0.043	-0.0077	0.9028	-0.0364	1.2802	33.2613	17.3629	65.039
37	0.4197	0.3833	-0.156	0.8487	-0.1806	0.3978	0.1437	-0.2512	-0.3471	0.3083	-0.1667	-0.3965	0.1792	0.0791	0.0359	0.9524	-0.4479	-0.2298	0.4943	0.2101	1.0524	16.0673	1.7082	11.0877
38	2.3721	1.7704	-0.7534	3.6218	-1.4197	1.6304	-0.1339	0.0163	-0.6423	-0.1989	0.0492	-0.7484	0.7011	-0.0245	0.0818	0.9082	-0.3231	-0.2061	0.4465	0.1273	1.147	25.5978	10.9313	5.088
39	0.7424	1.2362	-0.43	2.2133	-0.5015	0.5444	0.3539	-0.4642	-0.3014	0.5667	-0.323	-0.494	0.0791	0.1633	-0.0182	1.0326	-0.4794	-0.3779	0.7677	0.3303	1.0592	38.8129	27.7585	19.2687
40	1.9083	1.0157	-0.0669	0.8252	0.1892	1.8214	0.5591	-0.8305	-0.0473	1.3163	-0.4922	-0.3259	-0.1941	0.1803	-0.0687	1.5924	-0.7926	-0.3561	1.2349	0.266	1.0643	38.6821	36.6816	28.033
41	1.2529	1.1034	-0.2579	2.452	-0.0475	0.5222	0.1402	-0.2657	-0.2932	0.3778	-0.1947	-0.4069	0.0432	0.1329	0.034	0.7224	-0.3357	-0.1586	0.4197	0.1192	0.771	31.7763	37.1465	7.9061
42	4.3911	3.4508	-0.8322	5.4241	-1.8283	0.666	0.3622	-0.4065	0.5849	0.7556	-0.1037	-0.2232	-0.0235	0.0705	-0.2498	0.8746	-0.356	-0.2927	0.5126	0.1544	0.8225	26.5772	29.8329	12.5783
43	8.9832	-3.2767	-0.6693	3.63	-1.8243	5.0046	-0.4383	-0.383	1.7355	-0.2088	0.2532	-0.8803	-1.7063	1.137	0.1858	1.3855	-0.4505	0.124	1.2361	-0.0771	1.0428	11.4603	34.9816	28.6485
44	0.5063	0.4255	-0.0561	3.3667	0.1123	0.5968	0.2212	-0.3475	-0.2634	0.5608	-0.2568	-0.1344	0.1328	0.021	0.0292	0.9282	-0.4166	-0.2278	0.5827	0.1591	0.8632	23.7882	22.9081	14.6803

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 6 through 61)
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 62 through 182)
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 183 through 207)
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 208 through 222)
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 223 through 262)
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 5 through 76)
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 77 through 207)
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 208 through 262)
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 6 through 61)
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 62 through 182)
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 183 through 207)
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 208 through 222)
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 223 through 262)
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 6 through 19)
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 20 through 182)
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 183 through 206)
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 207 through 262)
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 6 through 61)
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 62 through 182)
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 183 through 262)
21	X-RAY DIFFRACTION	21	chain 'F' and (resid 5 through 61)
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 62 through 207)
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 208 through 262)
24	X-RAY DIFFRACTION	24	chain 'G' and (resid 6 through 19)
25	X-RAY DIFFRACTION	25	chain 'G' and (resid 20 through 37)
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 38 through 61)
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 62 through 113)
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 114 through 182)
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 183 through 207)
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 208 through 222)
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 223 through 262)
32	X-RAY DIFFRACTION	32	chain 'H' and (resid 6 through 61)
33	X-RAY DIFFRACTION	33	chain 'H' and (resid 62 through 182)
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 183 through 207)
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 208 through 222)
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 223 through 262)
37	X-RAY DIFFRACTION	37	chain 'I' and (resid 6 through 182)
38	X-RAY DIFFRACTION	38	chain 'I' and (resid 183 through 262)
39	X-RAY DIFFRACTION	39	chain 'J' and (resid 6 through 37)
40	X-RAY DIFFRACTION	40	chain 'J' and (resid 38 through 61)
41	X-RAY DIFFRACTION	41	chain 'J' and (resid 62 through 182)
42	X-RAY DIFFRACTION	42	chain 'J' and (resid 183 through 207)
43	X-RAY DIFFRACTION	43	chain 'J' and (resid 208 through 222)
44	X-RAY DIFFRACTION	44	chain 'J' and (resid 223 through 262)

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