PDB-3sqg: Crystal structure of a methyl-coenzyme M reductase purified from ...

ID or keywords:

Entry

Database: PDB / ID: 3sqg

Title

Crystal structure of a methyl-coenzyme M reductase purified from Black Sea mats

Components

(Methyl-coenzyme M reductase, ...Coenzyme-B sulfoethylthiotransferase) x 2
Methyl coenzyme M reductase, alpha subunitCoenzyme-B sulfoethylthiotransferase

Keywords

TRANSFERASE / anaerobic methane oxidation

Function / homology

Function and homology information

coenzyme-B sulfoethylthiotransferase /

coenzyme-B sulfoethylthiotransferase activity /

methanogenesis /

metal ion binding
Similarity search - Function

Biological species

uncultured archaeon (environmental samples)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Shima, S. / Krueger, M. / Weinert, T. / Demmer, U. / Thauer, R.K. / Ermler, U.

Citation

Journal: Nature / Year: 2011
Title: Structure of a methyl-coenzyme M reductase from Black Sea mats that oxidize methane anaerobically.
Authors: Shima, S. / Krueger, M. / Weinert, T. / Demmer, U. / Kahnt, J. / Thauer, R.K. / Ermler, U.

History

Deposition	Jul 5, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 30, 2011	Provider: repository / Type: Initial release
Revision 1.1	Dec 28, 2011	Group: Database references
Revision 1.2	Jan 4, 2012	Group: Database references
Revision 1.3	May 20, 2015	Group: Non-polymer description
Revision 1.4	May 27, 2015	Group: Other
Revision 1.5	Nov 8, 2017	Group: Refinement description / Category: software

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3sqg.cif.gz	1.5 MB	Display	PDBx/mmCIF format
PDB format	pdb3sqg.ent.gz	1.2 MB	Display	PDB format
PDBx/mmJSON format	3sqg.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/sq/3sqg ftp://data.pdbj.org/pub/pdb/validation_reports/sq/3sqg	HTTPS FTP

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Related structure data

Related structure data	1hbn 3m1v 3pot
Similar structure data	3m2v-d 5g0r-d 1mro-d 5a8k-d 3m30-d 5n28-d 1e6v-d 5a8r-2 5n1q-d 5n2a-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	#179 - Nov 2014 Methyl-coenzyme M Reductase similarity (20)

Deposited unit

A: Methyl coenzyme M reductase, alpha subunit

B: Methyl-coenzyme M reductase, beta subunit

C: Methyl-coenzyme M reductase, gamma subunit

D: Methyl coenzyme M reductase, alpha subunit

E: Methyl-coenzyme M reductase, beta subunit

F: Methyl-coenzyme M reductase, gamma subunit

G: Methyl coenzyme M reductase, alpha subunit

H: Methyl-coenzyme M reductase, beta subunit

I: Methyl-coenzyme M reductase, gamma subunit

hetero molecules

433 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Methyl coenzyme M reductase, alpha subunit

B: Methyl-coenzyme M reductase, beta subunit

C: Methyl-coenzyme M reductase, gamma subunit

D: Methyl coenzyme M reductase, alpha subunit

E: Methyl-coenzyme M reductase, beta subunit

F: Methyl-coenzyme M reductase, gamma subunit

hetero molecules

defined by author&software
289 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

G: Methyl coenzyme M reductase, alpha subunit

H: Methyl-coenzyme M reductase, beta subunit

I: Methyl-coenzyme M reductase, gamma subunit

hetero molecules

G: Methyl coenzyme M reductase, alpha subunit

H: Methyl-coenzyme M reductase, beta subunit

I: Methyl-coenzyme M reductase, gamma subunit

hetero molecules

defined by author&software
288 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	128.860, 412.490, 165.510
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	20
Space group name H-M	C222₁

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Protein , 1 types, 3 molecules ADG

#1: Protein	Methyl coenzyme M reductase, alpha subunit / Coenzyme-B sulfoethylthiotransferase Mass: 63862.895 Da / Num. of mol.: 3 / Source method: isolated from a natural source Source: (natural) uncultured archaeon (environmental samples) Strain: ANME-1 References: UniProt: D1JBK4, coenzyme-B sulfoethylthiotransferase

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Methyl-coenzyme M reductase, ... , 2 types, 6 molecules BEHCFI

#2: Protein	Methyl-coenzyme M reductase, beta subunit / Coenzyme-B sulfoethylthiotransferase Mass: 46030.004 Da / Num. of mol.: 3 / Source method: isolated from a natural source Source: (natural) uncultured archaeon (environmental samples) Strain: ANME-1 References: UniProt: D1JBK2, coenzyme-B sulfoethylthiotransferase
#3: Protein	Methyl-coenzyme M reductase, gamma subunit / Coenzyme-B sulfoethylthiotransferase Mass: 31576.955 Da / Num. of mol.: 3 / Source method: isolated from a natural source Source: (natural) uncultured archaeon (environmental samples) Strain: ANME-1 References: UniProt: D1JBK3, coenzyme-B sulfoethylthiotransferase

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Non-polymers , 11 types, 2041 molecules

#4: Chemical	ChemComp-TP7 / Coenzyme B / 7-MERCAPTOHEPTANOYLTHREONINEPHOSPHATE / Coenzyme B Mass: 343.334 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₁₁H₂₂NO₇PS
#5: Chemical	ChemComp-COM / 1-THIOETHANESULFONIC ACID Mass: 142.197 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₆O₃S₂
#6: Chemical	ChemComp-M43 / (17[2]S)-17[2]-methylthio-coenzyme F43 Mass: 952.672 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₄₃H₅₃N₆NiO₁₃S
#7: Chemical	ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400 / Polyethylene glycol Mass: 238.278 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₀H₂₂O₆ / Comment: precipitant*YM
#8: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL / Polyethylene glycol Mass: 150.173 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#9: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: SO₄
#10: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#11: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Ca
#12: Chemical	ChemComp-P6G / HEXAETHYLENE GLYCOL / POLYETHYLENE GLYCOL PEG400 / Polyethylene glycol Mass: 282.331 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₂H₂₆O₇ / Comment: precipitant*YM
#13: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#14: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 2005 / Source method: isolated from a natural source / Formula: H₂O

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Details

Compound details	PURIFIED FROM BLACK SEA MATS. REFERENCE: KRUGER, M. ET AL. A CONSPICUOUS NICKEL PROTEIN IN ...PURIFIED FROM BLACK SEA MATS. REFERENCE: KRUGER, M. ET AL. A CONSPICUOUS NICKEL PROTEIN IN MICROBIAL MATS THAT OXIDIZE METHANE ANAEROBICALLY. NATURE 426, 878-881

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.59 Å³/Da / Density % sol: 52.53 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 25% PEG 400, 0.2 M Li2SO4, 0.1 M Tris pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1 Å
Detector	Type: PSI PILATUS 6M / Detector: PIXEL / Date: Feb 23, 2010
Radiation	Monochromator: double crystal monochromator, sagitally focussing Si(111) Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.1→50 Å / Num. all: 255103 / Num. obs: 243043 / % possible obs: 95.3 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / R_sym value: 0.107 / Net I/σ(I): 9.43
Reflection shell	Resolution: 2.1→2.2 Å / Redundancy: 3.8 % / Mean I/σ(I) obs: 2.04 / R_sym value: 0.618 / % possible all: 96.3

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Processing

Software

Name	Version	Classification
PHASER		phasing
PHENIX	(phenix.refine: 1.7.1_743)	refinement
XDS		data reduction
XSCALE		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.1→47.583 Å / SU ML: 0.6 / σ(F): 1.35 / Phase error: 21.78 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.206	12180	5.01 %	RANDOM
R_work	0.161	-	-	-
obs	0.1632	242909	95.25 %	-

Solvent computation

Shrinkage radii: 1.13 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 61.799 Å² / k_sol: 0.4 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-10.8367 Å²	-0 Å²	0 Å²
2-	-	-0.8088 Å²	0 Å²
3-	-	-	11.6456 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→47.583 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	29607	0	511	2005	32123

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.01	30785
X-RAY DIFFRACTION	f_angle_d	1.078	41603
X-RAY DIFFRACTION	f_dihedral_angle_d	15.357	11498
X-RAY DIFFRACTION	f_chiral_restr	0.073	4416
X-RAY DIFFRACTION	f_plane_restr	0.005	5421

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 (%)
2.1-2.1239	0.3374	380	0.2884	7550	X-RAY DIFFRACTION	94
2.1239-2.1489	0.3204	435	0.2656	7643	X-RAY DIFFRACTION	96
2.1489-2.1751	0.2992	416	0.2457	7821	X-RAY DIFFRACTION	98
2.1751-2.2026	0.3108	427	0.2464	7783	X-RAY DIFFRACTION	98
2.2026-2.2316	0.2921	414	0.2429	7889	X-RAY DIFFRACTION	98
2.2316-2.2621	0.32	413	0.24	7752	X-RAY DIFFRACTION	97
2.2621-2.2945	0.2781	428	0.2249	7791	X-RAY DIFFRACTION	98
2.2945-2.3287	0.2635	414	0.2031	7829	X-RAY DIFFRACTION	97
2.3287-2.3651	0.2557	419	0.2001	7813	X-RAY DIFFRACTION	97
2.3651-2.4039	0.2528	388	0.1979	7807	X-RAY DIFFRACTION	97
2.4039-2.4453	0.2491	423	0.1905	7766	X-RAY DIFFRACTION	97
2.4453-2.4898	0.2437	407	0.1824	7695	X-RAY DIFFRACTION	96
2.4898-2.5377	0.2374	402	0.1787	7642	X-RAY DIFFRACTION	95
2.5377-2.5895	0.2347	394	0.1785	7470	X-RAY DIFFRACTION	93
2.5895-2.6458	0.2218	400	0.1659	7652	X-RAY DIFFRACTION	95
2.6458-2.7073	0.2264	424	0.1631	7762	X-RAY DIFFRACTION	97
2.7073-2.775	0.2174	401	0.1631	7764	X-RAY DIFFRACTION	96
2.775-2.85	0.216	407	0.1617	7749	X-RAY DIFFRACTION	96
2.85-2.9339	0.2299	399	0.1707	7746	X-RAY DIFFRACTION	96
2.9339-3.0286	0.1979	407	0.1587	7715	X-RAY DIFFRACTION	96
3.0286-3.1368	0.2177	404	0.1655	7739	X-RAY DIFFRACTION	95
3.1368-3.2623	0.2028	398	0.1628	7598	X-RAY DIFFRACTION	94
3.2623-3.4108	0.1966	384	0.158	7397	X-RAY DIFFRACTION	91
3.4108-3.5905	0.1799	408	0.1447	7695	X-RAY DIFFRACTION	95
3.5905-3.8154	0.1666	399	0.1332	7682	X-RAY DIFFRACTION	95
3.8154-4.1098	0.1496	405	0.117	7631	X-RAY DIFFRACTION	94
4.1098-4.5232	0.1344	396	0.1098	7580	X-RAY DIFFRACTION	93
4.5232-5.177	0.171	385	0.12	7453	X-RAY DIFFRACTION	91
5.177-6.5198	0.1906	404	0.1451	7657	X-RAY DIFFRACTION	93
6.5198-47.5955	0.1749	399	0.1508	7658	X-RAY DIFFRACTION	90

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	0.3454	-0.0992	-0.0316	0.7691	-0.161	0.3454	0.0381	-0.0356	-0.0034	0.0691	-0.0684	-0.0068	-0.0634	-0.0311	0.0265	0.1757	-0.0125	0.0024	0.1829	-0.0211	0.159	41.7007	-73.3966	46.4851
2	0.4087	-0.006	-0.0629	0.1978	-0.0973	0.2397	0.045	0.1031	-0.1878	-0.0605	-0.0708	0.0025	0.0471	-0.0121	0.024	0.1762	0.0272	-0.0039	0.1537	-0.0638	0.1726	56.4678	-85.5576	22.1303
3	0.5371	-0.047	0.0384	0.3951	-0.2426	0.3069	0.0722	-0.0004	0.0122	0.061	-0.0689	-0.033	-0.0964	0.0186	-0.0196	0.2112	0.008	0.0138	0.1802	-0.0214	0.1131	59.5431	-66.4467	33.2733
4	0.0467	0.1118	-0.055	0.8065	0.0638	0.2301	0.0038	0.1083	-0.1006	-0.0979	-0.0229	0.0903	0.0358	-0.2119	0.0256	0.3016	0.0354	-0.1304	0.4808	-0.1889	0.3408	18.5752	-89.8417	-4.5675
5	0.4306	0.2885	0.4824	0.1958	0.3213	0.5464	0.0273	0.0491	0.0234	-0.1457	-0.0222	0.213	-0.123	-0.1868	0.0287	0.2909	0.1318	-0.0611	0.453	-0.0087	0.2532	24.5052	-54.9241	-4.212
6	0.3544	0.0453	0.1419	0.1662	-0.0016	0.0622	-0.0063	0.1731	-0.0692	-0.2121	0.024	0.1629	-0.0024	-0.1129	-0.0074	0.3247	0.1073	-0.1202	0.5616	-0.1214	0.2534	24.8564	-69.4808	-14.9428
7	0.1131	-0.0354	0.0126	0.2283	0.0351	0.1685	0.0414	0.1109	-0.1718	-0.0719	-0.0382	0.1184	0.0739	-0.0955	0.0792	0.2081	0.0085	-0.0828	0.2765	-0.1815	0.3177	22.6945	-93.6162	12.2166
8	0.5056	-0.0234	0.0872	1.2337	0.3679	0.8713	0.0285	0.0586	-0.1102	-0.125	0.0097	0.1462	0.0899	-0.1904	0.0307	0.3106	0.0744	-0.1446	0.546	-0.1904	0.3676	14.114	-85.6642	-2.518
9	0.0404	-0.0389	-0.1096	0.4324	0.1182	0.3005	0.0335	0.114	-0.2359	0.0268	0.0319	0.1201	0.0996	-0.1123	-0.0657	0.1969	-0.0381	-0.0028	0.2535	-0.0832	0.4626	13.2641	-97.218	40.3736
10	0.5478	0.0016	0.1173	1.1178	0.6041	0.9849	0.1113	0.2907	-0.1041	-0.2444	-0.0567	0.2817	-0.1215	-0.2055	-0.0412	0.241	0.0192	-0.0465	0.3893	-0.0966	0.4324	2.7162	-80.5887	20.8473
11	0.4908	-0.1177	0.0344	0.2609	-0.2013	0.2357	0.0434	0.0321	-0.2106	-0.0086	-0.0273	0.1384	0.0339	-0.1029	-0.0187	0.1744	-0.0192	0.0049	0.2234	-0.0576	0.3439	18.0121	-85.1056	40.8979
12	0.2517	-0.1831	0.0588	0.3027	-0.0308	0.3282	0.0546	-0.0084	-0.211	0.0209	0.0442	0.0958	0.1472	-0.0457	-0.1168	0.2217	-0.0484	-0.0061	0.1696	-0.0442	0.4266	28.7948	-103.1192	39.4258
13	0.0985	-0.1308	-0.1563	0.3339	-0.0046	1.6492	-0.0298	0.1301	-0.3087	-0.0788	-0.0508	0.0833	0.2239	-0.0153	0.0311	0.2761	-0.023	-0.0052	0.2213	-0.1034	0.444	40.0358	-112.5096	29.2167
14	0.2839	-0.167	0.0975	0.4837	-0.0912	0.1787	0.0525	0.1262	0.0988	0.0006	-0.0434	-0.0487	-0.0829	-0.0174	-0.019	0.2381	0.0375	0.0722	0.2354	0.0538	0.2084	72.5479	-47.4764	11.0758
15	0.2481	0.0473	-0.0233	0.3832	-0.0412	0.165	0.0627	0.0566	0.0594	-0.039	-0.0684	0.0945	-0.0129	-0.019	0.01	0.1816	0.0415	-0.0067	0.1872	-0.0195	0.1394	38.5116	-55.645	23.3585
16	0.8109	-0.1908	0.1389	0.751	-0.1112	0.4506	0.0505	0.0917	0.0412	-0.0927	-0.0133	0.1249	-0.0328	-0.0888	-0.0254	0.1892	0.0514	-0.0093	0.2008	-0.0195	0.1268	32.5175	-51.1113	16.057
17	0.2689	0.031	-0.0833	0.2827	-0.1037	0.2011	0.0654	0.2024	0.0139	-0.0903	-0.0425	0.0817	-0.0226	-0.0879	-0.0262	0.2284	0.0755	-0.002	0.2618	-0.0072	0.1462	41.7766	-55.4536	8.9781
18	0.0783	-0.0342	-0.0698	0.0152	0.0304	0.0623	0.0981	0.222	0.0709	-0.126	-0.0813	0.0165	-0.0527	-0.102	-0.0015	0.3164	0.1254	0.0053	0.3836	0.0444	0.1467	48.3643	-49.4684	-6.1323
19	0.2105	-0.1004	-0.1729	0.7369	-0.2625	0.4458	0.0157	-0.0374	0.0595	0.0504	-0.0632	-0.0705	-0.1107	-0.0141	0.0552	0.191	0.0071	0.0111	0.1618	-0.005	0.1484	55.8322	-52.7227	26.1944
20	0.3696	-0.1958	0.3477	0.4462	-0.3481	1.2579	0.0154	0.2529	-0.0713	-0.1839	-0.0443	0.0159	0.0523	0.034	-0.0797	0.4234	0.1057	-0.0564	0.6127	-0.2201	0.2951	46.417	-87.8596	-22.1925
21	0.0161	0.0251	0.0182	0.0391	0.0283	0.0207	0.0173	0.192	-0.1718	-0.2041	-0.0458	0.0525	0.1494	-0.0971	-0.0362	0.4032	0.0425	-0.0185	0.3789	-0.2162	0.3399	48.4034	-102.8371	-4.4176
22	0.1243	0.0321	-0.0222	0.0703	-0.0472	0.2164	0.0125	0.2201	-0.0433	-0.1425	-0.0475	0.0025	0.0341	-0.0369	-0.0987	0.3106	0.1046	-0.0333	0.4238	-0.1366	0.1372	49.032	-79.2884	-16.8131
23	0.0851	0.0623	-0.0459	0.0744	0.0282	0.1613	0.0362	0.1553	-0.0123	-0.0967	-0.0311	0.0022	-0.0002	-0.0658	0.0424	0.3534	0.1442	0.0129	0.4626	-0.0752	0.1419	57.3494	-69.1506	-18.3291
24	0.7187	0.0161	0.3605	0.4824	0.29	0.8208	-0.021	0.1843	-0.0687	-0.1033	-0.029	0.0685	0.023	-0.0798	0.0243	0.4066	0.1061	-0.0219	0.5169	-0.1926	0.2678	52.3369	-90.2293	-21.7012
25	0.0512	-0.0335	0.0623	0.1001	-0.0787	0.0948	-0.0122	0.1177	-0.0045	-0.131	-0.0231	-0.0526	-0.016	0.0815	0.0591	0.3963	0.1168	0.0798	0.5233	0.0708	0.1777	75.7632	-52.6595	-26.1185
26	1.3764	0.3272	1.162	0.2663	0.1341	1.1224	0.0583	0.1823	-0.2673	-0.1716	-0.0767	-0.0365	0.1582	-0.0206	-0.0216	0.3945	0.1489	0.0869	0.5558	-0.1335	0.3302	77.0437	-80.1175	-22.7787
27	0.1366	-0.0676	0.0173	0.3378	0.0645	0.1262	0.0295	0.2604	0.0113	-0.1636	-0.0351	-0.0921	-0.0271	0.0143	-0.0035	0.3547	0.139	0.0972	0.4599	0.07	0.2083	76.4867	-56.4272	-14.7677
28	0.0259	-0.0247	0.0729	0.3477	-0.1035	0.2062	0.0127	0.1892	0.0842	-0.1696	-0.0508	-0.055	-0.0611	-0.0524	0.1083	0.3473	0.1553	0.0684	0.4403	0.0985	0.1746	62.3634	-45.1312	-18.6088
29	0.4589	-0.0504	0.1695	0.3154	-0.0124	0.4485	0.0717	-0.0004	0.0537	0.011	-0.0178	0.0789	0.0104	-0.017	-0.03	0.1997	0.0011	0.028	0.1552	-0.0146	0.2383	37.4811	-34.966	38.811
30	0.1272	0.0053	0.1282	0.2735	0.0004	0.1336	0.0284	0.1398	0.2557	-0.057	-0.0511	0.0352	-0.0426	-0.0017	0.0224	0.2027	0.03	0.0341	0.1604	0.0852	0.32	57.9737	-17.0248	23.5796
31	0.6686	-0.1342	0.2448	0.2514	0.1276	0.6219	0.1001	0.015	-0.0142	-0.0049	-0.0371	0.0027	0.0267	-0.0366	-0.0592	0.2081	0.0108	0.0263	0.1573	0.0154	0.2565	60.366	-36.6786	34.7621
32	0.1003	-0.0784	-0.0099	0.274	0.0706	0.1176	0.0285	-0.0229	0.1635	-0.0753	0.0586	0.1521	-0.0887	-0.0313	-0.0668	0.3375	-0.0095	0.0167	0.2191	-0.0653	0.8278	49.6326	21.2058	48.6826
33	0.0126	-0.0738	-0.0097	0.4313	0.0571	0.0077	-0.0569	-0.0449	0.1694	0.1577	-0.0583	-0.0384	-0.0964	-0.0777	0.0531	0.3022	-0.0076	-0.0029	0.2445	-0.1756	0.657	66.7884	14.7446	63.2868
34	0.2729	-0.1615	-0.0514	0.4203	-0.0059	0.0852	-0.0154	-0.0537	0.23	0.0114	0	0.0926	-0.0615	-0.0616	-0.0318	0.25	0.0161	0.0255	0.1504	-0.068	0.6173	54.8895	11.5336	49.002
35	0.0859	-0.1273	0.1498	0.4194	-0.2079	0.2619	-0.0503	-0.0107	0.1251	-0.0074	-0.0265	0.0453	-0.1297	-0.0571	0.0457	0.2629	0.0647	-0.0065	0.2282	0.037	0.727	22.9313	12.1572	29.5505
36	0.3461	-0.1117	0.089	0.2767	0.0003	0.027	0.0043	0.0084	0.2826	0.0022	-0.0338	0.0823	-0.0984	-0.0801	0.0022	0.2686	0.0446	0.0375	0.2083	-0.0516	0.6422	37.1668	4.152	42.3787
37	0.3117	0.0956	-0.0085	1.1825	-0.7533	1.0684	0.0512	-0.0098	0.2099	0.166	0.0186	0.1311	-0.1583	-0.0168	-0.0406	0.3603	0.0001	0.0436	0.2802	-0.1782	0.8375	47.2079	19.4379	54.4241
38	0.3267	-0.0704	0.0734	0.394	-0.0703	0.025	-0.0221	-0.0058	0.1906	0.0081	-0.1475	0.1765	-0.0838	-0.1461	0.107	0.2656	0.0214	0.0719	0.2673	-0.0466	0.6836	13.5461	-6.3745	41.2006
39	0.2151	-0.2377	-0.0604	0.9501	-0.7212	0.9198	0.0121	-0.1354	0.2069	0.282	-0.018	-0.056	-0.3165	0.01	-0.0011	0.4568	0.0099	0.1006	0.3855	-0.22	0.7115	26.932	4.4845	62.848
40	0.0199	0.0047	0.0407	0.2892	-0.0247	0.0898	0.0074	-0.1341	0.1634	0.0278	0.0362	0.1421	-0.0942	-0.0586	0.0036	0.2386	0.0424	0.0741	0.2215	-0.0846	0.5289	22.9711	-7.0594	47.4405
41	0.3906	-0.0964	-0.02	0.2589	0.1277	0.61	0.1075	-0.1181	0.2056	0.1032	-0.0568	0.2384	-0.0017	-0.1493	-0.0129	0.2368	0.0042	0.0763	0.2223	-0.0517	0.3946	19.5468	-23.9128	46.6908
42	0.6993	0.5204	-0.6172	0.6622	-0.1979	2.6942	0.0559	0.0321	0.2349	-0.0409	0.001	0.2623	0.0077	-0.2442	-0.0529	0.2311	0.0423	0.0386	0.3166	-0.0407	0.5254	9.7463	-18.9895	38.8644
43	0.2341	0.3534	-0.0326	0.5412	-0.0171	0.192	-0.0139	0.1155	0.2157	-0.1001	-0.0207	0.0121	-0.0978	-0.0103	0.0441	0.252	0.0558	-0.0205	0.2239	0.1126	0.5461	28.1172	-4.0876	18.1907

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq 2:73)
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 74:533)
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 534:579)
4	X-RAY DIFFRACTION	4	chain 'B' and (resseq 3:56)
5	X-RAY DIFFRACTION	5	chain 'B' and (resseq 57:78)
6	X-RAY DIFFRACTION	6	chain 'B' and (resseq 79:156)
7	X-RAY DIFFRACTION	7	chain 'B' and (resseq 157:403)
8	X-RAY DIFFRACTION	8	chain 'B' and (resseq 404:433)
9	X-RAY DIFFRACTION	9	chain 'C' and (resseq 2:40)
10	X-RAY DIFFRACTION	10	chain 'C' and (resseq 41:73)
11	X-RAY DIFFRACTION	11	chain 'C' and (resseq 74:198)
12	X-RAY DIFFRACTION	12	chain 'C' and (resseq 199:249)
13	X-RAY DIFFRACTION	13	chain 'C' and (resseq 250:280)
14	X-RAY DIFFRACTION	14	chain 'D' and (resseq 2:73)
15	X-RAY DIFFRACTION	15	chain 'D' and (resseq 74:195)
16	X-RAY DIFFRACTION	16	chain 'D' and (resseq 196:233)
17	X-RAY DIFFRACTION	17	chain 'D' and (resseq 234:385)
18	X-RAY DIFFRACTION	18	chain 'D' and (resseq 386:533)
19	X-RAY DIFFRACTION	19	chain 'D' and (resseq 534:579)
20	X-RAY DIFFRACTION	20	chain 'E' and (resseq 3:56)
21	X-RAY DIFFRACTION	21	chain 'E' and (resseq 57:121)
22	X-RAY DIFFRACTION	22	chain 'E' and (resseq 122:294)
23	X-RAY DIFFRACTION	23	chain 'E' and (resseq 295:403)
24	X-RAY DIFFRACTION	24	chain 'E' and (resseq 404:433)
25	X-RAY DIFFRACTION	25	chain 'F' and (resseq 2:40)
26	X-RAY DIFFRACTION	26	chain 'F' and (resseq 41:73)
27	X-RAY DIFFRACTION	27	chain 'F' and (resseq 74:177)
28	X-RAY DIFFRACTION	28	chain 'F' and (resseq 178:280)
29	X-RAY DIFFRACTION	29	chain 'G' and (resseq 2:83)
30	X-RAY DIFFRACTION	30	chain 'G' and (resseq 84:533)
31	X-RAY DIFFRACTION	31	chain 'G' and (resseq 534:579)
32	X-RAY DIFFRACTION	32	chain 'H' and (resseq 3:56)
33	X-RAY DIFFRACTION	33	chain 'H' and (resseq 57:121)
34	X-RAY DIFFRACTION	34	chain 'H' and (resseq 122:254)
35	X-RAY DIFFRACTION	35	chain 'H' and (resseq 255:294)
36	X-RAY DIFFRACTION	36	chain 'H' and (resseq 295:403)
37	X-RAY DIFFRACTION	37	chain 'H' and (resseq 404:433)
38	X-RAY DIFFRACTION	38	chain 'I' and (resseq 2:40)
39	X-RAY DIFFRACTION	39	chain 'I' and (resseq 41:73)
40	X-RAY DIFFRACTION	40	chain 'I' and (resseq 74:139)
41	X-RAY DIFFRACTION	41	chain 'I' and (resseq 140:198)
42	X-RAY DIFFRACTION	42	chain 'I' and (resseq 199:213)
43	X-RAY DIFFRACTION	43	chain 'I' and (resseq 214:280)

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