PDB-6nd3: wild-type choline TMA lyase in complex with betaine aldehyde

ID or keywords:

Entry

Database: PDB / ID: 6nd3

Title

wild-type choline TMA lyase in complex with betaine aldehyde

Components

Choline trimethylamine-lyase

Keywords

LYASE / radical /

barrel

Function / homology

Function and homology information

choline trimethylamine-lyase / carbon-nitrogen lyase activity / choline catabolic process /

choline binding / protein homodimerization activity
Similarity search - Function

Biological species

Desulfovibrio alaskensis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.364 Å

Authors

Funk, M.A. / Drennan, C.L.

Funding support

United States, 1items

Citation

Journal: J.Am.Chem.Soc. / Year: 2019
Title: Structure-Guided Identification of a Small Molecule That Inhibits Anaerobic Choline Metabolism by Human Gut Bacteria.
Authors: Orman, M. / Bodea, S. / Funk, M.A. / Campo, A.M. / Bollenbach, M. / Drennan, C.L. / Balskus, E.P.

History

Deposition	Dec 13, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 16, 2019	Provider: repository / Type: Initial release
Revision 1.1	May 1, 2019	Group: Data collection / Database references / Category: citation Item: _citation.journal_abbrev / _citation.journal_volume ..._citation.journal_abbrev / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year
Revision 1.2	Nov 27, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Oct 11, 2023	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6nd3.cif.gz	2.4 MB	Display	PDBx/mmCIF format
PDB format	pdb6nd3.ent.gz	2 MB	Display	PDB format
PDBx/mmJSON format	6nd3.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/nd/6nd3 ftp://data.pdbj.org/pub/pdb/validation_reports/nd/6nd3	HTTPS FTP

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Related structure data

Related structure data	5fauS S: Starting model for refinement
Similar structure data	5fau-2 4mtj-d 5a0u-2 5a0u-5 6xs4-d 5fau-1 1r8w-d 5a0u-6 1r9d-d 5a0u-3 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) 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

Related structure data

5fauS

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Choline trimethylamine-lyase

B: Choline trimethylamine-lyase

C: Choline trimethylamine-lyase

D: Choline trimethylamine-lyase

E: Choline trimethylamine-lyase

F: Choline trimethylamine-lyase

G: Choline trimethylamine-lyase

H: Choline trimethylamine-lyase

hetero molecules

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

1

A: Choline trimethylamine-lyase

C: Choline trimethylamine-lyase

hetero molecules

defined by author&software
Evidence: gel filtration
190 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Choline trimethylamine-lyase

D: Choline trimethylamine-lyase

hetero molecules

defined by author&software
190 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Choline trimethylamine-lyase

G: Choline trimethylamine-lyase

hetero molecules

defined by author&software
190 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

F: Choline trimethylamine-lyase

H: Choline trimethylamine-lyase

hetero molecules

defined by author&software
190 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

A: Choline trimethylamine-lyase

B: Choline trimethylamine-lyase

C: Choline trimethylamine-lyase

D: Choline trimethylamine-lyase

hetero molecules

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

6

E: Choline trimethylamine-lyase

F: Choline trimethylamine-lyase

G: Choline trimethylamine-lyase

H: Choline trimethylamine-lyase

hetero molecules

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

Unit cell

Length a, b, c (Å)	105.218, 234.700, 159.020
Angle α, β, γ (deg.)	90.00, 109.04, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Choline trimethylamine-lyase / Choline TMA-lyase / Choline utilization protein C / Glycyl radical enzyme CutC / GRE CutC Mass: 95002.961 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Desulfovibrio alaskensis (strain G20) (bacteria) Strain: G20 / Gene: cutC, Dde_3282 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q30W70, choline trimethylamine-lyase
#2: Chemical	ChemComp-BTL / BETAINE ALDEHYDE / [FORMYLMETHYL]TRIMETHYL-AMMONIUM / N,N,N-TRIMETHYL AMMONIUM ACETALDEHYDE / Glycine betaine aldehyde Mass: 102.155 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₅H₁₂NO
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1813 / 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: 2.44 Å³/Da / Density % sol: 49.5 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 16-19% PEG 8000, 0.2-0.4 M LiCl, and 0.1 M Tris pH 8.0

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.9795 Å
Detector	Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Mar 1, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 2.35→50 Å / Num. obs: 293583 / % possible obs: 99.7 % / Redundancy: 6.8 % / CC_1/2: 0.79 / Net I/σ(I): 10.4
Reflection shell	Resolution: 2.35→2.39 Å / Mean I/σ(I) obs: 2.1 / % possible all: 99.7

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Processing

Software

Name	Version	Classification
PHENIX	(1.13_2998: ???)	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5FAU

5fau

Resolution: 2.364→49.73 Å / SU ML: 0.27 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 27.43

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2157	8775	2.99 %	random
R_work	0.1858	-	-	-
obs	0.1867	293033	98.82 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.364→49.73 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	50188	0	0	1813	52001

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	51470
X-RAY DIFFRACTION	f_angle_d	0.544	69768
X-RAY DIFFRACTION	f_dihedral_angle_d	13.299	30950
X-RAY DIFFRACTION	f_chiral_restr	0.039	7502
X-RAY DIFFRACTION	f_plane_restr	0.003	9078

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 (%)
2.3638-2.3906	0.3513	231	0.2796	7670	X-RAY DIFFRACTION	80
2.3906-2.4188	0.3041	298	0.2732	9459	X-RAY DIFFRACTION	100
2.4188-2.4483	0.296	293	0.2723	9625	X-RAY DIFFRACTION	100
2.4483-2.4793	0.308	286	0.2709	9460	X-RAY DIFFRACTION	100
2.4793-2.5119	0.2888	298	0.2584	9518	X-RAY DIFFRACTION	100
2.5119-2.5463	0.2699	273	0.2489	9531	X-RAY DIFFRACTION	100
2.5463-2.5827	0.2762	304	0.2503	9546	X-RAY DIFFRACTION	100
2.5827-2.6212	0.2882	293	0.2476	9576	X-RAY DIFFRACTION	100
2.6212-2.6622	0.2666	288	0.2419	9488	X-RAY DIFFRACTION	100
2.6622-2.7058	0.2647	304	0.2361	9544	X-RAY DIFFRACTION	99
2.7058-2.7525	0.2688	276	0.2379	9568	X-RAY DIFFRACTION	100
2.7525-2.8025	0.2627	294	0.2275	9472	X-RAY DIFFRACTION	99
2.8025-2.8564	0.2815	301	0.2379	9515	X-RAY DIFFRACTION	99
2.8564-2.9147	0.27	316	0.2204	9504	X-RAY DIFFRACTION	100
2.9147-2.9781	0.2547	292	0.2139	9538	X-RAY DIFFRACTION	100
2.9781-3.0473	0.2458	293	0.2136	9554	X-RAY DIFFRACTION	100
3.0473-3.1235	0.2413	280	0.218	9573	X-RAY DIFFRACTION	100
3.1235-3.208	0.2805	281	0.2182	9557	X-RAY DIFFRACTION	100
3.208-3.3024	0.2368	291	0.218	9598	X-RAY DIFFRACTION	100
3.3024-3.4089	0.2494	316	0.2067	9491	X-RAY DIFFRACTION	100
3.4089-3.5307	0.2269	337	0.1931	9476	X-RAY DIFFRACTION	99
3.5307-3.6721	0.2202	278	0.1798	9472	X-RAY DIFFRACTION	99
3.6721-3.8391	0.1817	306	0.1668	9515	X-RAY DIFFRACTION	99
3.8391-4.0414	0.1747	285	0.1563	9631	X-RAY DIFFRACTION	100
4.0414-4.2945	0.1782	319	0.1405	9555	X-RAY DIFFRACTION	100
4.2945-4.6259	0.1729	278	0.1439	9600	X-RAY DIFFRACTION	100
4.6259-5.091	0.1604	289	0.144	9578	X-RAY DIFFRACTION	100
5.091-5.8267	0.1847	285	0.158	9550	X-RAY DIFFRACTION	99
5.8267-7.3372	0.1869	320	0.1662	9581	X-RAY DIFFRACTION	100
7.3372-49.7412	0.1667	270	0.1378	9513	X-RAY DIFFRACTION	97

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	0.8382	0.1037	-0.0923	1.3151	0.7336	0.7489	0.0914	0.3109	-0.1552	-0.6395	-0.116	0.6136	-0.4756	-0.3959	0.1375	-0.0167	-0.0229	-0.1461	0.4567	-0.1349	0.4714	82.0599	-36.8776	129.9273
2	1.1271	0.1982	-0.669	1.8167	0.3722	1.0656	0.2064	0.1142	0.11	-0.3939	-0.0997	0.2268	-0.3821	-0.1738	-0.0423	0.4755	0.0866	-0.0904	0.4742	-0.0002	0.3657	91.6954	-21.054	120.1297
3	0.4175	0.4487	-0.2927	2.2273	0.0765	0.2134	0.1116	-0.0587	-0.1187	0.3772	-0.0877	0.1084	-0.0779	-0.0464	-0.048	0.2446	-0.0013	0.0259	0.4054	-0.0244	0.2895	92.9019	-33.0587	146.5915
4	0.7256	-0.1692	-0.5777	1.6052	0.3254	1.0024	-0.018	0.0748	-0.3374	-0.0174	-0.0316	0.1739	0.0763	-0.096	0.017	0.1819	-0.0345	-0.0472	0.4038	-0.0434	0.4295	96.4737	-51.4548	134.5512
5	0.612	-0.1393	-0.7898	1.1743	0.0585	2.3147	0.1144	0.1406	-0.0209	-0.5901	-0.0177	-0.0945	-0.1879	0.1807	-0.0624	0.4445	-0.0417	0.0273	0.4253	-0.0462	0.2828	111.0752	-30.6666	116.5664
6	1.3498	-0.3698	-0.3073	1.4991	0.5997	2.1756	0.094	0.3071	-0.2139	-0.7499	-0.0084	-0.0614	0.0386	-0.0425	-0.0712	0.6805	-0.0471	0.0439	0.5164	-0.0757	0.4171	113.1706	-40.7507	104.9737
7	2.4781	-0.1379	0.2676	2.8698	-1.1496	1.2576	0.0449	0.3235	-0.368	-0.6206	0.1477	0.3747	0.2055	-0.234	-0.1418	0.5218	-0.045	-0.0734	0.5684	-0.1501	0.5431	101.6473	-55.8578	113.6191
8	0.7205	0.2929	0.4078	0.4148	-0.2207	0.6306	-0.1366	-0.4463	0.044	0.7078	0.2802	-0.8002	-0.0894	0.5528	-0.1163	0.5723	-0.0692	-0.3002	0.5733	-0.2049	0.6084	149.7913	-9.3053	179.3614
9	1.2146	0.2087	0.9089	1.4873	0.1856	0.7382	0.0777	-0.2316	0.0791	-0.0393	0.1334	-0.6084	0.0838	0.1756	-0.0694	0.3218	-0.0658	-0.0635	0.5382	-0.1904	0.8237	156.2837	-12.2023	160.0672
10	0.5331	0.0275	-0.1187	1.1166	0.6062	0.9858	0.0338	-0.1875	-0.1646	0.5472	-0.0056	-0.2345	-0.0017	0.0459	-0.1471	0.4902	-0.019	-0.097	0.511	-0.038	0.4366	131.9675	-18.2739	174.8151
11	0.4681	-0.1085	0.0336	1.6046	0.249	0.7496	-0.026	-0.3803	0.2346	0.4892	0.1099	-0.2717	-0.2541	0.1729	0.0169	0.7891	-0.0216	-0.1019	0.6009	-0.1658	0.458	132.7238	3.947	180.1612
12	0.7828	-0.7662	-0.061	1.1181	0.5809	0.8757	0.0728	-0.0652	0.2704	-0.0946	0.1063	-0.5688	-0.3567	0.1735	-0.0533	0.4282	-0.1442	0.0244	0.3957	-0.1447	0.6295	144.4588	3.3142	150.1108
13	0.9906	-0.047	-0.3709	0.083	0.1179	0.6101	0.1051	-0.066	0.5216	-0.1399	0.1146	-0.695	-0.6393	0.2868	0.2244	0.7486	-0.2454	0.0963	0.4691	-0.1807	0.9006	148.5253	18.2729	150.5709
14	1.4186	-0.3859	-0.684	0.4507	0.4984	1.7305	-0.1322	-0.3522	0.4018	0.2362	0.203	-0.5359	-0.4517	0.257	-0.0717	0.8211	-0.1498	-0.115	0.5878	-0.2778	0.8503	143.8198	20.6994	170.6421
15	0.7611	0.367	-0.0104	3.6797	0.3027	0.2979	0.0499	0.0377	0.1347	-0.6047	-0.0181	0.2947	-0.3496	-0.1145	-0.0449	0.5697	0.0258	-0.0032	0.4626	0.0194	0.3389	92.6738	12.7678	128.8821
16	1.4205	0.4293	0.2454	3.8697	-0.3355	3.1951	-0.0478	0.0963	0.0382	-0.1888	-0.0355	0.3864	0.3372	-0.3853	0.0268	0.2873	-0.0198	0.0517	0.3983	-0.0433	0.4035	85.8803	-3.6541	139.8389
17	0.4217	0.0721	-0.223	2.2896	0.4487	0.2202	0.052	0.0923	0.0013	-0.431	0.0664	-0.2401	-0.16	0.0913	-0.0994	0.5575	-0.0612	0.1481	0.5017	-0.0225	0.3459	110.1966	3.0936	125.5282
18	0.4529	0.1443	-0.0482	1.7799	0.0052	0.7302	0.0848	0.1204	0.2077	-0.2203	0.0535	-0.1195	-0.2983	0.0383	-0.1305	0.5418	-0.0443	0.1708	0.3948	-0.0189	0.3849	109.3378	22.1612	138.2202
19	0.8469	-0.0634	-0.4899	1.7597	0.5154	1.6571	0.0806	-0.1124	0.0211	0.5021	-0.0614	0.2275	0.0724	-0.0521	-0.0042	0.4814	-0.0498	0.1348	0.3485	-0.0204	0.271	97.4908	-0.4969	158.0005
20	0.7376	0.381	0.341	0.464	0.054	0.6946	0.0348	-0.2988	0.2357	0.7407	-0.1132	0.3925	-0.0398	-0.1126	-0.1514	0.7529	-0.0633	0.2479	0.4061	-0.0782	0.3704	93.3815	9.9826	168.5839
21	1.4273	0.2741	0.2249	2.4949	0.1714	0.8879	0.0424	-0.1348	0.4056	0.256	0.0053	0.269	-0.1378	-0.1265	-0.0596	0.5397	-0.0492	0.1677	0.3375	-0.0591	0.3938	98.0201	26.5264	156.8173
22	0.3641	-0.1524	-0.3428	1.1497	0.8787	0.9059	-0.2093	-0.1496	-0.3034	0.5801	0.5226	-1.036	0.6889	0.8495	0.2056	-0.2472	-0.1014	-0.1003	0.6161	-0.2534	1.0826	160.1458	-42.2382	142.2163
23	0.3992	0.3923	0.104	0.6572	0.1215	0.0811	0.0941	-0.2662	0.0742	0.7721	0.2097	-0.788	-0.0753	0.3929	1.0213	0.1849	-0.0153	-0.2828	0.5623	-0.1533	0.847	150.6129	-38.4828	160.631
24	0.4902	-0.5814	-0.5279	0.9719	0.9194	1.1548	0.1677	0.052	0.0401	-0.5898	0.0856	-0.4623	-0.4889	0.1934	0.0685	0.1968	-0.1359	0.0937	0.434	-0.1041	0.6348	149.2211	-27.3865	133.9164
25	0.8786	0.1909	-0.1341	1.0938	0.6149	0.7614	0.0097	0.1318	-0.2177	-0.1116	0.135	-0.3791	0.0157	0.194	0.0283	0.2297	-0.0485	0.0505	0.4687	-0.1032	0.6553	146.4185	-49.2787	127.7021
26	0.9296	0.7795	-0.7857	2.7211	-0.6867	1.8186	-0.0186	-0.1276	-0.0602	0.4005	0.1105	-0.0624	0.1239	-0.0539	-0.1216	0.2252	0.0224	-0.0604	0.3677	-0.0089	0.4298	131.1022	-47.696	156.2856
27	0.507	0.6001	-0.3369	2.9317	0.1227	0.9757	-0.0468	-0.0602	-0.3201	0.4551	0.0076	-0.0742	0.52	0.0208	0.0539	0.4489	0.0034	-0.0068	0.4472	0.0214	0.6082	128.9925	-63.0227	156.6633
28	1.2103	-0.0481	0.2137	0.873	0.4793	2.6148	-0.0029	0.0651	-0.2826	0.1501	0.0261	-0.2521	0.6115	0.4494	0.0701	0.3493	0.0537	-0.0203	0.4686	-0.0528	0.7148	140.4097	-67.0676	139.8385
29	0.5441	0.3097	-0.3967	5.5657	-0.7542	0.3447	-0.0035	0.082	-0.0479	-0.1724	-0.0037	0.7389	0.0294	-0.2016	0.0033	0.5583	-0.0349	0.0267	0.5654	-0.0065	0.5384	56.2471	-40.5887	204.8264
30	3.2933	0.2649	-1.1474	1.7934	0.4049	0.896	0.231	0.103	0.0874	-0.1273	0.0414	0.2412	-0.2914	-0.1097	-0.3528	0.6422	0.0298	0.0142	0.5075	0.0708	0.4405	65.9782	-24.7193	195.2359
31	0.084	0.4498	0.0037	2.6359	-0.0308	0.709	0.0603	-0.0496	-0.0043	0.6163	-0.0905	0.161	-0.0775	-0.0723	0.0667	0.7654	-0.0164	0.1279	0.5262	-0.0155	0.3931	66.8766	-36.8599	221.6325
32	1.0119	-0.2359	-0.1956	1.5484	0.2621	0.4086	-0.0168	0.0156	-0.178	0.068	0.0017	0.2031	0.0345	-0.0686	0.0209	0.6491	-0.0509	0.0894	0.4982	-0.005	0.4425	69.7582	-56.2513	209.8035
33	0.6459	0.1087	-0.4548	1.2806	0.1372	1.5682	-0.0236	0.0539	0.0267	-0.1609	0.0452	-0.1193	-0.1564	0.1337	-0.0546	0.5757	-0.0726	0.0596	0.4989	-0.0199	0.377	85.4492	-34.3636	191.8071
34	0.6264	-0.2864	-0.4645	1.4363	0.0419	1.2868	0.0126	0.144	-0.0708	-0.3748	-0.0061	-0.0674	0.1601	-0.0237	-0.0432	0.7366	-0.0655	0.0807	0.5422	-0.0349	0.4454	87.7818	-44.4396	180.2056
35	1.6597	0.0743	0.5987	4.6487	-1.4757	2.1425	0.0857	0.2137	-0.2211	-0.5314	0.1642	0.5502	0.3808	-0.2857	-0.2467	0.6568	-0.1059	0.0373	0.5826	-0.042	0.4971	76.0747	-59.5525	188.5089
36	0.5424	-0.3253	0.1834	2.0447	0.6764	1.1249	-0.0937	-0.1775	0.2708	0.4648	0.1782	-0.6665	-0.1031	0.1754	-0.1816	0.9773	0.0236	-0.2623	0.6573	-0.1921	0.8177	123.3948	-13.382	255.1615
37	1.8308	-0.6797	0.8636	0.826	-1.3816	3.6437	-0.1843	0.0226	0.335	0.2201	0.1112	-0.7441	-0.0855	0.2632	0.0959	0.8295	-0.1114	-0.1668	0.5989	-0.1565	1.145	130.1306	-16.0493	235.8939
38	0.7656	-0.1939	0.0757	1.8648	1.3637	1.4679	-0.0902	-0.2418	0.1133	0.4237	0.1908	-0.0741	0.1737	0.0457	-0.1044	0.8988	0.0465	-0.091	0.589	-0.0678	0.5756	105.6708	-22.3314	250.3135
39	0.3883	-0.3701	0.0566	1.2557	0.0808	1.1994	-0.1354	-0.2455	0.2831	0.4586	0.1948	-0.3609	-0.2109	0.0921	0.0321	1.2043	0.048	-0.2179	0.6514	-0.2025	0.7035	106.2262	-0.1704	255.9166
40	0.979	0.0468	-0.4474	2.8545	-0.2188	1.1048	-0.0208	0.0615	0.432	-0.0173	0.1004	-0.9937	-0.4933	0.2051	-0.0242	1.0308	-0.2122	-0.0665	0.5997	-0.0908	1.0789	121.0145	5.4632	224.7852
41	0.7733	-0.7954	-1.048	1.4021	0.7574	1.6324	-0.1233	-0.2846	0.5187	0.0815	0.2983	-0.7793	-0.5451	0.327	-0.1813	1.1782	-0.1253	-0.2432	0.6473	-0.1942	1.1912	117.8597	13.8726	240.1041
42	0.5801	-0.05	0.0603	2.2822	0.277	0.5964	0.0251	0.0924	0.0573	-0.0647	0.0226	0.2993	-0.1727	-0.1152	-0.049	0.6996	0.0013	0.1385	0.5209	-0.0097	0.3532	66.7483	9.0449	204.2873
43	1.2061	-0.3961	0.5759	2.8932	0.1061	2.0365	-0.0495	0.0491	0.0587	0.3301	-0.1657	0.3882	0.158	-0.4441	0.1416	0.6693	-0.0805	0.1814	0.5675	-0.0678	0.4742	59.8837	-7.455	215.1036
44	0.0464	-0.0235	-0.1366	2.6559	0.664	0.3724	0.1194	0.092	0.035	-0.0329	-0.0127	-0.3767	-0.1355	0.0026	-0.0784	0.6856	-0.0514	0.1532	0.547	-0.0297	0.397	84.3195	-0.5742	200.9463
45	0.2595	0.3356	-0.0517	1.9011	0.5665	0.7501	0.0929	0.0309	0.1339	0.161	0.0485	-0.2215	-0.1789	0.0205	-0.1318	0.7651	-0.0385	0.1441	0.4847	-0.0465	0.428	83.3857	18.3638	213.7785
46	0.9456	0.2771	-0.3061	1.1182	0.3369	0.9781	0.1259	-0.104	-0.1701	0.8039	-0.1464	-0.016	0.0576	-0.0919	-0.0121	1.1772	-0.068	0.1681	0.4858	0.0273	0.3076	71.3392	-4.3421	233.3076
47	0.5922	0.2437	-0.4003	0.3425	0.3459	1.7496	0.1337	-0.138	0.0338	1.243	-0.2193	0.127	0.2849	-0.2206	-0.2284	1.4877	-0.1465	0.2957	0.5613	-0.085	0.3969	67.1625	6.1152	243.9231
48	1.6874	0.2561	0.4153	2.3517	0.815	0.8962	0.1455	-0.1436	0.3294	0.4864	-0.0814	0.0982	-0.0275	-0.0905	-0.1101	1.0341	-0.0573	0.2065	0.5065	-0.0453	0.3952	71.9739	22.6445	232.2924
49	0.7329	0.1312	0.1924	2.4224	1.347	1.9533	-0.1181	0.0722	0.0796	0.1645	0.3966	-0.682	-0.0447	0.6205	-0.3508	0.5498	-0.075	-0.0368	0.7297	-0.1047	0.8413	134.249	-46.0006	217.5896
50	1.5973	-0.302	-1.7625	2.7568	0.4995	2.1529	-0.0445	-0.4043	0.4614	0.5779	0.2232	-0.2894	-0.02	0.5052	-0.1634	0.6937	-0.013	-0.1739	0.6239	-0.1051	0.5883	124.6383	-42.3803	236.0145
51	0.5031	-0.6472	-0.1024	2.3622	1.2995	1.4258	0.0289	0.1056	0.318	-0.42	0.1748	-0.2999	-0.4314	0.2893	-0.1953	0.7662	-0.2365	0.0414	0.6147	0.0029	0.733	123.3712	-31.0678	209.3917
52	0.955	0.0689	-0.1457	1.2588	0.346	1.045	-0.055	0.1365	0.0116	-0.1009	0.1832	-0.3015	-0.0975	0.2746	-0.0856	0.6194	-0.1225	0.0935	0.6208	-0.0513	0.586	120.7092	-52.8698	202.9217
53	0.8554	0.7688	-0.5015	2.7502	-0.7677	1.397	-0.1008	-0.0452	0.0978	0.4192	0.064	-0.0543	-0.0403	-0.0221	0.0608	0.6462	-0.0164	0.0132	0.4986	-0.0362	0.4681	105.1637	-51.5306	231.4994
54	0.7383	0.4593	-0.0637	2.8495	-0.0078	0.8975	-0.0696	-0.0459	-0.1592	0.2411	0.0417	-0.1662	0.2055	-0.0094	0.0045	0.7458	-0.0267	0.0548	0.5104	-0.0053	0.4387	103.0815	-66.8651	231.7424
55	2.4548	-0.8487	0.259	1.8856	0.9197	3.4989	-0.0893	0.076	-0.2223	0.1661	0.1521	-0.3319	0.3392	0.4807	-0.0202	0.6201	-0.0387	0.0637	0.5189	-0.0109	0.5472	114.591	-70.7403	214.8961

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 52 through 161 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 162 through 207 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 208 through 284 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 285 through 504 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 505 through 625 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 626 through 736 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 737 through 846 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 53 through 161 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 162 through 207 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 208 through 284 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 285 through 504 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 505 through 625 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 626 through 736 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 737 through 846 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 52 through 161 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 162 through 207 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 208 through 284 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 285 through 504 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 505 through 625 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 626 through 736 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 737 through 846 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 51 through 161 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 162 through 207 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 208 through 284 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 285 through 504 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 505 through 625 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 626 through 736 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 737 through 846 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 52 through 161 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 162 through 207 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 208 through 284 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 285 through 504 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 505 through 625 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 626 through 736 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 737 through 846 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 53 through 161 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 162 through 207 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 208 through 284 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 285 through 504 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 505 through 665 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 666 through 846 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 52 through 161 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 162 through 207 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 208 through 284 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 285 through 504 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 505 through 625 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 626 through 736 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 737 through 846 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 51 through 161 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 162 through 207 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 208 through 284 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 285 through 504 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 505 through 625 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 626 through 736 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 737 through 846 )

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