PDB-8fc0: Crystal structure of a metagenome-derived GH5 endo-beta-1,4-glucanase

ID or keywords:

Entry

Database: PDB / ID: 8fc0

Title

Crystal structure of a metagenome-derived GH5 endo-beta-1,4-glucanase

Components

CelE2 (Fragment)

Keywords

HYDROLASE / endoglucanase / metagenome / Glycosyl hydrolase family 5 / Lignocellulosic biomass

Function / homology

Function and homology information

cell communication / cellulase / polysaccharide catabolic process / hydrolase activity, hydrolyzing O-glycosyl compounds / membrane
Similarity search - Function

Biological species

metagenome (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Liberato, M.V. / Squina, F.

Funding support

Brazil, 3items

Organization	Grant number	Country
Sao Paulo Research Foundation (FAPESP)	2014/04105-4	Brazil
Sao Paulo Research Foundation (FAPESP)	2015/14009-5	Brazil
Brazilian National Council for Scientific and Technological Development (CNPq)	306279/2020-7	Brazil

Citation

Journal: Enzyme.Microb.Technol. / Year: 2023
Title: Structural and functional insights of the catalytic GH5 and Calx-beta domains from the metagenome-derived endoglucanase CelE2.
Authors: Pimentel, A.C. / Liberato, M.V. / Franco Cairo, J.P.L. / Tomazetto, G. / Gandin, C.A. / de Oliveira Neto, M. / Alvarez, T.M. / Squina, F.M.

History

Deposition	Dec 1, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 15, 2023	Provider: repository / Type: Initial release
Revision 1.1	May 22, 2024	Group: Data collection / Category: chem_comp_atom / chem_comp_bond

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8fc0.cif.gz	1.1 MB	Display	PDBx/mmCIF format
PDB format	pdb8fc0.ent.gz	950.3 KB	Display	PDB format
PDBx/mmJSON format	8fc0.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	8fc0_validation.pdf.gz	485.9 KB	Display	wwPDB validaton report
Full document	8fc0_full_validation.pdf.gz	502.8 KB	Display
Data in XML	8fc0_validation.xml.gz	116 KB	Display
Data in CIF	8fc0_validation.cif.gz	168.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/fc/8fc0 ftp://data.pdbj.org/pub/pdb/validation_reports/fc/8fc0	HTTPS FTP

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Related structure data

Similar structure data	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	#122 - Feb 2010 Enhanceosome similarity (1) #220 - Apr 2018 Dehalogenases similarity (1)

Deposited unit

A: CelE2 (Fragment)

B: CelE2 (Fragment)

C: CelE2 (Fragment)

D: CelE2 (Fragment)

E: CelE2 (Fragment)

F: CelE2 (Fragment)

G: CelE2 (Fragment)

H: CelE2 (Fragment)

hetero molecules

335 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: CelE2 (Fragment)

hetero molecules

defined by author
Evidence: SAXS
42 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: CelE2 (Fragment)

hetero molecules

defined by author
42 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: CelE2 (Fragment)

hetero molecules

defined by author
42 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: CelE2 (Fragment)

hetero molecules

defined by author
41.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: CelE2 (Fragment)

hetero molecules

defined by author
41.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: CelE2 (Fragment)

hetero molecules

defined by author
41.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: CelE2 (Fragment)

hetero molecules

defined by author
42 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: CelE2 (Fragment)

hetero molecules

defined by author
41.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	97.559, 97.823, 100.198
Angle α, β, γ (deg.)	66.05, 69.68, 70.02
Int Tables number	1
Space group name H-M	P1

#1: Protein	CelE2 (Fragment) Mass: 41803.770 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) metagenome (others) / Gene: cele2 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A193DQY0
#2: Chemical	ChemComp-BR / BROMIDE ION Mass: 79.904 Da / Num. of mol.: 12 / Source method: isolated from a natural source / Formula: Br
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2071 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.37 Å³/Da / Density % sol: 48.01 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 20% PEG3350, 0.2 M sodium bromide, and 0.1 M de BIS-TRIS propane, pH 6,5

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: LNLS / Beamline: W01B-MX2 / Wavelength: 1.4586 Å
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Nov 8, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.4586 Å / Relative weight: 1
Reflection	Resolution: 2→49.19 Å / Num. obs: 196668 / % possible obs: 94.3 % / Redundancy: 3.4 % / CC_1/2: 0.991 / R_merge(I) obs: 0.143 / R_pim(I) all: 0.091 / R_rim(I) all: 0.17 / Χ²: 0.48 / Net I/σ(I): 5.4 / Num. measured all: 676536
Reflection shell	Resolution: 2→2.03 Å / % possible obs: 91.9 % / Redundancy: 2.9 % / R_merge(I) obs: 1.615 / Num. measured all: 27537 / Num. unique obs: 9457 / CC_1/2: 0.217 / R_pim(I) all: 1.169 / R_rim(I) all: 2.01 / Χ²: 0.49 / Net I/σ(I) obs: 0.5

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1	refinement
Aimless	1.10.28	data scaling
XDS		data reduction
PHASER	2.8.3	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.1→29 Å / SU ML: 0.25 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 24.67 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2274	8320	4.88 %	RANDOM
R_work	0.1856	-	-	-
obs	0.1877	170544	94.67 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.1→29 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	22330	0	12	2071	24413

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	23005
X-RAY DIFFRACTION	f_angle_d	0.704	31448
X-RAY DIFFRACTION	f_dihedral_angle_d	4.975	13012
X-RAY DIFFRACTION	f_chiral_restr	0.043	3201
X-RAY DIFFRACTION	f_plane_restr	0.005	4157

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 (%)
2.1-2.12	0.3126	236	0.2819	5386	X-RAY DIFFRACTION	92
2.12-2.15	0.3229	258	0.2638	5237	X-RAY DIFFRACTION	93
2.15-2.18	0.2947	270	0.2583	5378	X-RAY DIFFRACTION	93
2.18-2.2	0.3113	264	0.262	5278	X-RAY DIFFRACTION	93
2.2-2.23	0.3208	250	0.2868	5338	X-RAY DIFFRACTION	94
2.23-2.26	0.3226	257	0.2666	5397	X-RAY DIFFRACTION	93
2.26-2.29	0.2985	251	0.2393	5354	X-RAY DIFFRACTION	93
2.29-2.33	0.3015	248	0.2337	5425	X-RAY DIFFRACTION	94
2.33-2.36	0.2751	226	0.2229	5295	X-RAY DIFFRACTION	94
2.37-2.4	0.2805	263	0.2319	5421	X-RAY DIFFRACTION	94
2.4-2.45	0.3192	253	0.2267	5441	X-RAY DIFFRACTION	94
2.45-2.49	0.2752	278	0.2182	5322	X-RAY DIFFRACTION	94
2.49-2.54	0.2401	270	0.2196	5326	X-RAY DIFFRACTION	94
2.54-2.59	0.2625	310	0.2129	5398	X-RAY DIFFRACTION	94
2.59-2.65	0.262	330	0.2067	5353	X-RAY DIFFRACTION	94
2.65-2.71	0.2697	296	0.2069	5461	X-RAY DIFFRACTION	95
2.71-2.77	0.2548	317	0.2026	5301	X-RAY DIFFRACTION	94
2.77-2.85	0.2475	274	0.2071	5415	X-RAY DIFFRACTION	95
2.85-2.93	0.2697	304	0.2042	5359	X-RAY DIFFRACTION	95
2.93-3.03	0.2287	313	0.1978	5418	X-RAY DIFFRACTION	95
3.03-3.14	0.2541	289	0.1961	5439	X-RAY DIFFRACTION	95
3.14-3.26	0.2202	288	0.1765	5444	X-RAY DIFFRACTION	95
3.26-3.41	0.2001	316	0.1718	5351	X-RAY DIFFRACTION	95
3.41-3.59	0.2083	295	0.1617	5454	X-RAY DIFFRACTION	95
3.59-3.81	0.1962	277	0.1523	5417	X-RAY DIFFRACTION	95
3.81-4.11	0.1706	276	0.141	5406	X-RAY DIFFRACTION	95
4.11-4.52	0.166	267	0.1344	5558	X-RAY DIFFRACTION	97
4.52-5.17	0.1701	313	0.135	5566	X-RAY DIFFRACTION	98
5.17-6.5	0.186	272	0.1572	5627	X-RAY DIFFRACTION	98
6.5-29	0.1828	259	0.1632	5659	X-RAY DIFFRACTION	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	1.0149	-0.005	0.6407	0.6024	0.0758	2.2661	-0.0114	0.1189	0.1219	-0.0346	0.0117	-0.0318	0.0033	0.0028	0.0104	0.1865	-0.0111	0.0003	0.1646	0.0347	0.2134	-49.7987	60.4955	-97.2824
2	5.3234	1.1389	-2.8564	1.1716	0.0127	3.9967	0.0796	0.088	0.2551	0.093	-0.019	0.1769	-0.2233	-0.2258	-0.0483	0.1764	0.0312	-0.0185	0.1515	0.0311	0.2009	-64.1733	65.308	-94.2782
3	2.3274	0.1243	-0.0264	3.7375	-0.1365	1.44	-0.0104	0.0921	-0.0624	-0.0682	-0.0357	0.2199	-0.0017	-0.415	0.022	0.1322	-0.0038	-0.0085	0.3041	0.0276	0.1624	-71.8507	58.0873	-103.5024
4	2.2674	-1.5604	1.4353	3.0402	-0.5398	2.3548	0.1258	-0.0741	-0.3751	-0.2775	0.0803	0.3104	0.5711	-0.3793	-0.1933	0.2681	-0.127	-0.0109	0.2994	0.0066	0.2518	-67.0961	39.5847	-102.8275
5	2.1385	-1.1351	1.9666	2.5333	-1.7528	3.6827	0.1144	0.1678	-0.2499	0.0246	0.0739	0.184	0.3393	-0.1472	-0.1649	0.2299	-0.0799	0.0048	0.2489	-0.0224	0.1816	-61.463	42.8863	-106.7877
6	3.3546	0.0405	1.0181	2.1108	-0.066	3.4954	0.0234	0.4424	-0.2173	-0.2779	0.0911	-0.0684	0.5735	-0.2047	-0.2118	0.2664	-0.0479	0.0386	0.2643	-0.0435	0.1798	-56.2574	44.9993	-109.4105
7	1.485	-0.6614	1.7088	1.8292	-0.8418	2.775	0.065	0.1233	-0.1524	0.0988	0.0425	0.0506	0.1539	0.1491	-0.1303	0.2424	-0.0067	-0.0002	0.178	-0.032	0.2379	-47.5588	43.8472	-98.6681
8	1.0373	0.3841	-0.6882	1.1906	-0.386	0.8967	-0.0455	0.0862	0.0766	-0.0659	0.0981	0.0191	0.0063	-0.0764	-0.0601	0.1912	-0.0349	-0.0287	0.119	-0.008	0.1838	-42.0567	24.7125	-70.7234
9	0.9398	0.001	-0.0454	1.7321	-0.2194	0.9175	-0.1685	0.366	-0.1954	-0.695	0.1116	-0.1717	0.2955	-0.1207	0.0325	0.4112	-0.1082	0.0424	0.2708	-0.0437	0.2283	-37.436	11.9279	-85.8131
10	0.5693	-0.0101	-0.2751	1.8186	-0.2782	2.1326	-0.0866	-0.0161	-0.0999	-0.2641	0.0076	-0.4316	0.115	0.2422	0.079	0.2031	-0.003	0.0489	0.1431	-0.0487	0.3392	-29.2906	9.2393	-71.3509
11	1.0426	0.2403	0.3312	2.9171	2.1228	5.0454	-0.104	-0.235	0.0521	0.1643	0.125	0.1667	-0.0357	0.1357	0.0215	0.1275	0.0295	0.0038	0.1968	-0.0069	0.2257	-19.2608	74.6557	-55.1916
12	1.497	0.2792	0.2467	0.0996	0.0731	1.3004	-0.0361	0.0296	0.0017	-0.1172	0.0452	0.0493	-0.0022	-0.0662	-0.0142	0.2274	-0.0127	0.0038	0.1235	-0.0058	0.2491	-25.7228	68.3037	-68.8765
13	2.4709	-0.4519	0.59	1.7218	-0.2206	2.2545	0.0368	-0.1225	0.0395	-0.1266	0.0099	-0.1625	-0.0068	0.1906	-0.0366	0.146	-0.0148	0.0268	0.129	-0.0277	0.2393	-4.7875	72.2479	-63.1176
14	1.9492	0.7789	0.6569	2.9782	-0.0892	2.0191	0.0408	-0.356	-0.3239	0.3099	0.0693	-0.3274	0.3132	0.2825	-0.105	0.2051	0.0668	-0.0172	0.3027	0.0382	0.2421	-9.2014	58.6287	-48.2203
15	4.1365	0.4347	0.87	4.5817	-0.2857	3.701	-0.074	-0.889	0.0311	0.7681	0.016	-0.0924	-0.0347	0.0949	0.0114	0.2352	0.0491	0.0255	0.3571	0.0175	0.2676	-16.8513	64.6337	-45.1235
16	2.4322	2.3451	0.5023	2.8286	2.1588	5.5759	-0.0089	-0.1632	0.001	0.1578	-0.095	0.1461	0.4045	-0.1578	0.0982	0.1906	0.0342	-0.0117	0.1667	0.0647	0.2101	-25.8485	57.3098	-54.436
17	1.5775	0.3387	-0.8265	1.6564	-0.6153	1.2414	0.1022	-0.1284	0.0181	0.1779	0.0264	-0.0442	-0.2248	0.0835	-0.1358	0.2123	0.0276	-0.0097	0.1247	-0.0034	0.1977	-54.2633	54.8401	-62.7195
18	1.1632	1.3574	0.6231	3.1135	2.3608	2.1515	0.0873	-0.0194	-0.0458	0.2793	-0.0074	-0.2867	0.1362	0.0993	-0.0979	0.2416	0.0296	0.0119	0.1927	0.0153	0.2988	-47.1108	47.4143	-66.917
19	0.8136	0.577	-0.1275	0.7492	0.1658	1.5301	0.017	0.0543	0.0057	0.0989	0.0732	0.1799	0.0826	-0.2958	-0.0691	0.1845	0.0371	0.0369	0.1929	0.0456	0.2706	-69.1616	49.1846	-67.0859
20	1.6041	-0.4115	-0.0617	1.2826	0.385	0.6584	0.0178	-0.087	0.3671	0.3309	0.1367	0.3676	-0.3984	-0.278	-0.1447	0.3963	0.121	0.1213	0.2876	0.0076	0.4177	-73.2563	67.1013	-60.484
21	3.1445	-1.5972	0.4015	2.7954	0.8447	0.608	-0.0881	-0.6522	0.5371	0.7951	0.2359	0.5425	-0.8736	-0.5484	-0.0231	0.7141	0.1182	0.224	0.3891	-0.0808	0.5192	-67.2863	68.6858	-49.1536
22	0.7138	0.5987	-0.7729	1.0679	-1.1188	2.4623	0.1354	0.0063	0.4749	0.0896	0.0201	-0.046	-0.4451	-0.1011	-0.1154	0.3065	0.037	0.0503	0.1859	-0.0263	0.3304	-53.8511	69.0529	-63.1142
23	0.9917	-0.1302	-0.6996	1.5139	0.1056	1.5434	0.0816	-0.0964	0.188	0.325	0.0738	0.1103	-0.5818	-0.1373	-0.14	0.4833	0.1049	0.0358	0.2123	0.0077	0.2269	-62.3377	37.3864	-32.4318
24	0.5772	-0.3032	0.3067	1.2623	0.0701	0.3806	0.1221	-0.5296	0.0549	0.6469	0.2871	0.2536	-0.8266	-0.2636	0.0542	1.1015	0.2214	0.1737	0.3156	-0.1521	0.2101	-65.1782	41.2728	-15.3824
25	0.9107	-0.6474	-0.1696	1.174	0.4171	0.1639	0.1789	-0.2558	0.0066	0.4604	0.1481	0.4627	-0.6721	-0.4941	0.0497	0.6657	0.3092	0.222	0.4302	0.0464	0.3075	-75.3831	29.9995	-15.7951
26	0.0792	-0.2742	-0.1767	1.4578	0.9838	0.6681	0.0518	-0.0428	-0.015	0.4084	0.0215	0.7168	-0.4445	-0.7314	-0.0371	0.5443	0.267	0.2306	0.5553	0.0891	0.4942	-78.7461	32.2965	-21.2106
27	0.9158	-1.9836	0.3102	4.6103	-0.7324	0.2146	-0.0514	-0.1712	-0.2195	0.1228	0.2223	0.3739	-0.3804	-0.3772	-0.1704	0.2605	0.0623	0.0521	0.2835	0.0292	0.2352	-71.4759	22.89	-29.6528
28	2.0978	-0.354	-0.4626	0.9795	-0.6638	1.3468	0.0468	0.2432	-0.1329	-0.1591	-0.0701	-0.0878	-0.0524	0.0477	0.032	0.1705	-0.0319	0.0283	0.138	-0.0361	0.238	-19.6757	46.6753	-90.1605
29	2.2119	-1.0881	-2.043	1.9756	-1.2687	5.7403	-0.14	0.1666	-0.6253	0.0864	-0.1184	0.0137	0.2736	-0.3492	0.2642	0.1907	-0.0222	0.0477	0.1561	-0.0315	0.3332	-26.7988	42.7603	-82.9882
30	2.6506	-0.2422	-0.4615	0.9965	-0.2446	1.7853	-0.0252	-0.0455	-0.1038	-0.0928	-0.0006	-0.2937	-0.0337	0.4552	0.0375	0.1601	-0.0098	0.0552	0.2734	-0.0343	0.3641	-2.6901	43.9126	-86.2114
31	1.0655	-0.8109	0.3878	3.1869	0.4588	0.628	-0.1166	0.0901	0.2681	-0.5863	0.2432	-0.5425	-0.211	0.2883	-0.0589	0.3503	-0.1129	0.1451	0.4528	0.0153	0.4675	0.5181	60.2861	-99.4656
32	1.6789	-1.0835	0.0007	2.119	0.3123	1.3519	0.0527	0.3683	0.1199	-0.5939	-0.0569	-0.3691	-0.1432	0.1342	-0.0035	0.3568	-0.016	0.1669	0.3332	0.0376	0.3367	-4.5584	55.4094	-102.4256
33	4.3547	0.7056	0.8504	1.6334	-1.362	2.0066	0.0055	0.8613	0.0215	-1.0005	-0.0509	-0.3561	-0.2208	0.4414	-0.0161	0.5069	-0.0302	0.1571	0.3718	0.0128	0.3326	-9.179	51.5618	-105.7982
34	4.5993	-2.7154	-2.4088	5.6329	0.0282	4.387	0.2605	0.5598	0.2968	-0.5863	-0.2318	-0.0081	-0.4897	-0.1534	-0.0331	0.2695	-0.0269	-0.0052	0.245	0.0123	0.2182	-19.9905	59.5557	-98.8137
35	1.1668	-0.0462	1.2109	0.633	-0.1816	1.6902	0.0009	0.173	0.0468	0.0734	-0.0742	-0.1282	-0.1669	0.4911	0.0765	0.1948	-0.0412	-0.0468	0.2679	0.0225	0.1979	-34.2963	19.4985	-33.2575
36	6.4854	0.1299	-0.0591	0.7459	-0.5413	0.4131	-0.1744	-0.0025	-0.4557	0.0785	0.113	0.004	0.0853	0.1593	0.0555	0.2437	-0.0144	-0.0402	0.1705	-0.0069	0.1679	-41.9558	12.6459	-35.9402
37	1.9392	-0.2569	1.0412	0.8205	-0.9557	2.3778	-0.0233	-0.1416	0.0458	0.2577	-0.0188	0.0146	-0.2571	-0.0058	0.0315	0.3416	-0.0692	-0.0725	0.2157	-0.0187	0.1788	-38.1517	19.9571	-19.9547
38	1.0421	0.2874	0.4886	0.6184	0.857	2.1932	-0.1117	-0.1968	0.2133	0.2824	-0.058	-0.348	-0.5364	0.3455	0.1113	0.5072	-0.1042	-0.1736	0.4053	0.0169	0.2756	-27.5483	25.0479	-13.0105
39	0.2536	0.2062	0.3004	0.1575	0.2261	0.3178	-0.0793	-0.0355	0.2397	-0.0614	-0.0724	-0.0623	-0.414	0.0598	0.1303	0.8347	-0.5747	-0.3078	0.5814	0.018	0.4924	-20.3445	38.9002	-20.7771
40	0.0626	0.0318	-0.0736	0.3907	0.452	0.7211	-0.1217	0.0689	0.4111	-0.0282	-0.1172	-0.55	-0.5262	0.709	0.1812	0.4161	-0.3047	-0.1822	0.5815	0.1453	0.4627	-22.3093	32.1133	-29.292
41	3.1048	-1.7572	1.4279	2.6914	-1.1949	0.8047	-0.169	0.5347	0.5648	0.0979	-0.2025	-0.3556	-0.2566	0.648	0.4272	0.3992	-0.1879	-0.0744	0.5167	0.068	0.3047	-28.091	31.59	-39.9537
42	2.6032	0.6999	0.4351	1.1524	0.4527	1.6812	0.0595	-0.0331	0.0554	0.1059	-0.0426	0.4075	0.0902	-0.3739	-0.013	0.1522	-0.0139	0.0174	0.1906	0.0366	0.3175	-75.5341	12.6415	-56.7461
43	3.7121	1.5458	1.3384	1.6686	1.888	4.5675	-0.0093	0.1477	-0.2799	0.0914	0.1837	0.0171	0.2355	0.1026	-0.1896	0.1824	-0.0136	-0.023	0.0939	0.0435	0.1931	-59.9485	10.4533	-58.2525
44	1.5684	-1.1252	0.6993	2.1541	0.5633	1.1967	0.1462	-0.0461	-0.2861	0.1295	0.0151	0.0227	0.2009	-0.0648	-0.1785	0.2908	-0.0465	-0.0236	0.156	0.0296	0.2103	-62.9354	8.3151	-50.6496
45	1.4101	-0.1056	0.3088	1.6817	0.3932	2.1319	-0.0254	0.4458	-0.2196	-0.2467	0.0855	0.2423	0.2778	-0.0895	-0.0853	0.2446	-0.0753	-0.074	0.3214	-0.0568	0.298	-72.2935	3.4166	-72.3807
46	1.7815	0.2155	0.7807	0.9597	0.7265	0.7678	-0.1922	0.6188	0.3984	-0.5632	0.2005	0.466	-0.1091	-0.2179	0.0124	0.2941	-0.0431	-0.1358	0.5499	0.1454	0.4663	-82.4118	20.4568	-74.9538
47	3.2507	1.6015	0.1884	1.7803	0.6432	3.8067	-0.0518	0.0957	0.354	-0.231	-0.0464	0.8409	-0.2163	-0.8165	0.0385	0.2849	-0.0249	-0.0626	0.4829	0.0565	0.8014	-91.5594	18.5075	-67.5892
48	4.9663	0.3716	0.5165	2.2549	1.1347	2.2502	-0.149	0.4481	0.4113	-0.0322	0.0321	0.5347	-0.2242	-0.2816	0.0772	0.1946	0.0342	0.0058	0.2156	0.067	0.3622	-74.7568	25.4693	-60.1098

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 19 through 134 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 135 through 178 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 179 through 250 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 251 through 284 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 285 through 321 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 322 through 349 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 350 through 379 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 18 through 183 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 184 through 284 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 285 through 380 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 17 through 54 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 55 through 134 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 135 through 250 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 251 through 321 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 322 through 349 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 350 through 380 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 16 through 102 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 103 through 123 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 124 through 224 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 225 through 321 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 322 through 344 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 345 through 380 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 16 through 153 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 154 through 284 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 285 through 322 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 323 through 349 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 350 through 379 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 19 through 102 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 103 through 123 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 124 through 250 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 251 through 284 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 285 through 321 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 322 through 349 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 350 through 378 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 18 through 102 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 103 through 123 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 124 through 183 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 184 through 259 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 260 through 290 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 291 through 349 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 350 through 380 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 17 through 77 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 78 through 102 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 103 through 123 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 124 through 250 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 251 through 321 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 322 through 344 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 345 through 380 )

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