PDB-5hej: Pentameric ligand-gated ion channel ELIC mutant F116A

ID or keywords:

Entry

Database: PDB / ID: 5hej

Title

Pentameric ligand-gated ion channel ELIC mutant F116A

Components

Gamma-aminobutyric-acid receptor subunit beta-1

Keywords

TRANSPORT PROTEIN / Pentameric ligand-gated ion channels /

Membrane protein /

Ligand-gated ion channel

Function / homology

Function and homology information

extracellular ligand-gated monoatomic ion channel activity /

regulation of membrane potential / transmembrane signaling receptor activity / neuron projection /

signal transduction /

membrane / identical protein binding
Similarity search - Function

Biological species

Dickeya dadantii (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 3.5 Å

Authors

Bertozzi, C. / Dutzler, R.

Funding support

Switzerland, 1items

Citation

Journal: Plos Biol. / Year: 2016
Title: Signal Transduction at the Domain Interface of Prokaryotic Pentameric Ligand-Gated Ion Channels.
Authors: Bertozzi, C. / Zimmermann, I. / Engeler, S. / Hilf, R.J. / Dutzler, R.

History

Deposition	Jan 6, 2016	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Mar 2, 2016	Provider: repository / Type: Initial release
Revision 1.1	Mar 16, 2016	Group: Database references
Revision 1.2	Sep 11, 2019	Group: Data collection / Refinement description / Category: refine_ls_shell / Item: _refine_ls_shell.R_factor_R_free
Revision 1.3	May 8, 2024	Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5hej.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb5hej.ent.gz	1.1 MB	Display	PDB format
PDBx/mmJSON format	5hej.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/he/5hej ftp://data.pdbj.org/pub/pdb/validation_reports/he/5hej	HTTPS FTP

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Related structure data

Related structure data	5hegC 5hehC 5heoC 5heuC 5hewC 2vl0 C: citing same article (ref.)
Similar structure data	5lid-2 5heo-1 2yoe-2 3rqu-1 3uq4-2 4twh-2 5heu-2 3uq4-1 3uq5-2 4a97-1 3rqu-2 5hew-2 4twd-2 5hew-1 3uq7-1 2yoe-1 6v0b-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (5) #71 - Nov 2005 Acetylcholine Receptor similarity (5)

Deposited unit

A: Gamma-aminobutyric-acid receptor subunit beta-1

B: Gamma-aminobutyric-acid receptor subunit beta-1

C: Gamma-aminobutyric-acid receptor subunit beta-1

D: Gamma-aminobutyric-acid receptor subunit beta-1

E: Gamma-aminobutyric-acid receptor subunit beta-1

F: Gamma-aminobutyric-acid receptor subunit beta-1

G: Gamma-aminobutyric-acid receptor subunit beta-1

H: Gamma-aminobutyric-acid receptor subunit beta-1

I: Gamma-aminobutyric-acid receptor subunit beta-1

J: Gamma-aminobutyric-acid receptor subunit beta-1

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

1

A: Gamma-aminobutyric-acid receptor subunit beta-1

B: Gamma-aminobutyric-acid receptor subunit beta-1

C: Gamma-aminobutyric-acid receptor subunit beta-1

D: Gamma-aminobutyric-acid receptor subunit beta-1

E: Gamma-aminobutyric-acid receptor subunit beta-1

defined by author&software
184 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

F: Gamma-aminobutyric-acid receptor subunit beta-1

G: Gamma-aminobutyric-acid receptor subunit beta-1

H: Gamma-aminobutyric-acid receptor subunit beta-1

I: Gamma-aminobutyric-acid receptor subunit beta-1

J: Gamma-aminobutyric-acid receptor subunit beta-1

defined by author&software
184 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	105.168, 266.994, 111.002
Angle α, β, γ (deg.)	90.00, 110.25, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Gamma-aminobutyric-acid receptor subunit beta-1 Mass: 36802.902 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Dickeya dadantii (strain 3937) (bacteria) Strain: 3937 / Gene: Dda3937_00520 / Production host: Escherichia coli (E. coli) / References: UniProt: E0SJQ4

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 3.97 Å³/Da / Density % sol: 69.04 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 6.5 / Details: PEG 4000, Ammonium sulfate

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 0.98 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Feb 28, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.98 Å / Relative weight: 1
Reflection	Resolution: 3.5→50 Å / Num. obs: 71671 / % possible obs: 99.4 % / Redundancy: 3.4 % / R_merge(I) obs: 0.09 / Net I/σ(I): 14.2
Reflection shell	Resolution: 3.5→3.6 Å / Redundancy: 3.6 % / R_merge(I) obs: 0.77 / Mean I/σ(I) obs: 2

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Processing

Software

Name	Version	Classification
PHENIX	(1.10_2155: ???)	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Resolution: 3.5→29.999 Å / SU ML: 0.5 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 29.58 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2545	3615	5.05 %
R_work	0.2133	-	-
obs	0.2155	71528	99.36 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 3.5→29.999 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	24880	0	0	0	24880

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	25530
X-RAY DIFFRACTION	f_angle_d	0.543	34780
X-RAY DIFFRACTION	f_dihedral_angle_d	13.633	14940
X-RAY DIFFRACTION	f_chiral_restr	0.044	3880
X-RAY DIFFRACTION	f_plane_restr	0.004	4430

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 (%)
3.5002-3.5462	0.3355	166	0.3291	2442	X-RAY DIFFRACTION	94
3.5462-3.5947	0.3775	81	0.3042	2636	X-RAY DIFFRACTION	100
3.5947-3.6459	0.3133	207	0.287	2557	X-RAY DIFFRACTION	99
3.6459-3.7003	0.4545	69	0.2817	2703	X-RAY DIFFRACTION	99
3.7003-3.758	0.3157	220	0.2847	2527	X-RAY DIFFRACTION	100
3.758-3.8195	0.3259	52	0.2668	2683	X-RAY DIFFRACTION	100
3.8195-3.8852	0.3107	237	0.2674	2527	X-RAY DIFFRACTION	99
3.8852-3.9557	0.3371	17	0.2625	2741	X-RAY DIFFRACTION	99
3.9557-4.0316	0.3284	269	0.2486	2454	X-RAY DIFFRACTION	99
4.0316-4.1137	0.7979	2	0.2458	2758	X-RAY DIFFRACTION	99
4.1137-4.2029	0.2914	287	0.2348	2446	X-RAY DIFFRACTION	99
4.2029-4.3004		0	0.2195	2736	X-RAY DIFFRACTION	99
4.3004-4.4076	0.2691	287	0.21	2481	X-RAY DIFFRACTION	100
4.4076-4.5264		0	0.1904	2755	X-RAY DIFFRACTION	100
4.5264-4.6591	0.2376	288	0.1789	2477	X-RAY DIFFRACTION	100
4.6591-4.8089		0	0.1749	2775	X-RAY DIFFRACTION	100
4.8089-4.98	0.2444	288	0.1823	2463	X-RAY DIFFRACTION	100
4.98-5.1785		0	0.1966	2752	X-RAY DIFFRACTION	100
5.1785-5.4128	0.2763	287	0.1935	2473	X-RAY DIFFRACTION	100
5.4128-5.6964		0	0.1944	2762	X-RAY DIFFRACTION	100
5.6964-6.0506	0.245	287	0.2035	2466	X-RAY DIFFRACTION	100
6.0506-6.5133		0	0.2168	2801	X-RAY DIFFRACTION	100
6.5133-7.1607	0.2691	270	0.2281	2478	X-RAY DIFFRACTION	100
7.1607-8.1785	0.3251	18	0.2111	2768	X-RAY DIFFRACTION	100
8.1785-10.2355	0.1792	157	0.1585	2613	X-RAY DIFFRACTION	99
10.2355-29.9997	0.1675	126	0.2112	2639	X-RAY DIFFRACTION	98

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	1.8163	0.6646	0.644	1.5004	-0.2892	0.2745	0.7462	-0.2317	-0.0391	0.5468	0.31	0.5063	1.0311	-0.316	1.3407	0.6106	-0.1803	-0.3911	0.7709	-0.0526	0.3694	-118.39	-61.8754	-65.3789
2	0.8066	0.2235	0.0779	0.693	-0.797	0.9531	0.3475	-0.0937	-0.5159	-0.2408	0.0605	0.244	0.0715	-0.4625	0.0068	0.8029	-0.0817	-0.2128	0.8467	-0.0303	0.6407	-119.0392	-57.9038	-65.6991
3	4.1308	-1.8834	-1.56	0.8675	0.7124	0.5849	-0.5867	-0.9387	0.3429	0.4441	-0.0386	-1.1792	0.9192	0.3497	-0.0496	1.8235	-0.4229	-0.3267	0.8512	0.0363	1.4299	-119.2766	-67.1857	-42.7307
4	0.9178	-0.6274	-0.227	1.1221	0.0293	1.0613	-0.5483	-0.435	0.2611	0.6727	-0.3597	1.2739	-1.1834	-0.5996	-0.104	0.9483	0.0986	-0.4424	1.0644	-0.0524	1.1866	-132.0047	-51.4886	-63.8318
5	0.362	0.4207	-0.0441	1.4602	-0.0947	0.0012	0.2393	0.1929	0.1998	0.3613	0.0122	1.1104	0.4787	0.0109	-0.4082	0.8657	-0.0803	-0.0165	0.9263	0.2054	0.6951	-124.2397	-55.2363	-45.0484
6	0.0354	0.0277	-0.06	0.1319	-0.0237	0.2504	-0.0475	-0.1726	-0.3534	0.6901	0.0444	0.5304	-0.3021	0.1004	-0.0002	1.1091	-0.0435	0.1983	0.9301	0.0033	0.6035	-117.5516	-39.9875	-14.5034
7	1.2612	0.6064	-1.0194	1.0528	0.5573	2.2837	-0.0168	0.1157	-1.0498	0.6409	-0.2114	0.1942	0.7567	-0.7307	0.1986	0.6652	-0.0885	0.0652	1.2007	0.0522	0.3507	-124.1403	-36.3257	-21.7111
8	0.4049	-0.3013	-0.0213	0.1823	-0.0109	0.0546	-0.1645	-0.3081	-0.1666	0.1047	-0.5542	0.3416	-0.2032	-0.0205	0.1019	2.0741	0.5941	0.3033	1.2351	0.0388	0.739	-131.9896	-38.6261	-8.7006
9	0.9587	-0.5556	-0.5529	1.1452	0.0058	0.7334	0.2441	-0.3401	0.5341	-0.3352	0.7841	0.5143	-0.03	0.0387	1.5379	1.1618	0.1511	0.2786	-1.1465	-1.0095	-0.1272	-93.2314	-68.2559	-61.1727
10	1.5639	0.2329	-0.537	2.0868	-0.005	0.334	0.0601	0.09	-0.0278	-0.406	-0.0236	-0.2359	-0.2277	-0.0899	0.0002	0.7909	0.0417	-0.0473	0.4973	-0.0913	0.4199	-97.2507	-67.5263	-61.0908
11	0.4367	0.6236	-0.7241	0.8922	-1.0413	1.2276	-0.4404	-0.4818	0.6233	-0.5842	-0.871	-1.2892	-0.6524	-0.1356	-0.3163	1.1197	-0.2164	-0.3553	1.2404	-0.2568	1.4312	-85.3053	-65.3126	-39.5318
12	1.3114	-0.0639	-1.135	0.8228	0.0026	0.9677	-0.3169	0.2401	-0.1553	0.6638	-0.0989	0.7841	0.3073	-0.2678	-0.0195	0.9686	0.0494	0.0096	0.7534	-0.0566	1.1635	-107.0323	-76.4751	-55.3831
13	-0.0865	-0.1182	0.1545	0.7028	0.2001	0.0696	-0.3344	-0.4279	0.0209	0.5153	0.0118	0.4224	0.5547	-0.6621	0.0869	1.0416	0.156	-0.2681	0.8608	-0.1127	0.5938	-98.3911	-66.1432	-39.7699
14	0.3979	-0.1187	0.5167	0.6672	1.0244	2.7967	-0.1793	-0.2054	-0.2493	1.3391	-0.3377	-0.1706	-0.337	1.252	-0.0804	1.5664	0.0674	0.0372	0.5555	0.048	0.3722	-106.1942	-47.3527	-11.5486
15	1.4346	-0.1866	0.4125	0.0473	-0.0903	0.1064	-0.2656	-0.4938	-0.3434	0.0617	0.1557	-0.1281	-0.7218	-0.0369	0.0129	1.1609	0.2241	0.0216	0.9301	0.0519	0.4459	-112.7633	-53.8772	-16.4542
16	1.2202	0.4312	0.0775	0.198	-0.0649	0.1505	0.2923	-2.2224	-0.6994	1.57	0.0875	0.4472	-0.3425	-0.745	-0.1045	2.499	0.4238	0.0524	1.5668	-0.2864	1.4383	-111.2734	-58.5367	-1.817
17	2.5709	0.7995	-0.2322	0.5328	-0.9109	1.0149	0.7669	-0.395	0.0478	-0.1704	-0.2845	-0.9609	-0.9763	0.2288	0.0733	0.607	0.2339	0.2608	0.4368	-0.0167	0.5917	-78.6695	-46.698	-64.5055
18	0.473	0.2228	0.7575	1.8596	-0.2247	1.0501	-0.079	-0.1255	-0.089	-0.2838	-0.077	-0.4495	0.2621	-0.395	0.0013	0.8393	0.0523	0.1433	0.5958	-0.0276	0.6934	-80.6195	-50.0484	-63.3022
19	0.1192	0.0247	-0.0331	0.1052	-0.0775	0.0619	0.0249	0.7402	0.2459	0.7616	-0.1976	0.694	-0.9137	-0.0589	-0.0008	1.9254	-0.3724	0.6161	0.8956	-0.1748	1.7155	-75.7837	-33.2336	-45.8325
20	0.6927	-0.0995	0.1671	3.5786	0.6964	2.442	-0.5487	-0.6558	-0.7512	1.061	-0.9049	1.1247	1.2273	0.3575	-0.2511	0.9368	0.1844	0.2414	0.6489	0.0576	1.1767	-74.4316	-60.6764	-55.5627
21	0.6363	-0.0235	-0.6677	0.57	0.1856	0.6639	-0.0435	-0.8034	-0.6032	1.1405	0.3616	-0.2648	0.9921	0.839	-0.092	0.9253	0.0668	0.075	0.9029	-0.108	1	-79.1676	-45.4695	-42.3829
22	0.5469	0.4293	-0.3683	0.7527	-0.0978	0.3594	-0.3455	-0.6562	-0.2595	0.5559	0.3787	-0.4279	0.1012	0.3161	-0.0126	0.858	0.2503	-0.1311	0.9213	-0.0575	0.3049	-95.2586	-39.161	-12.2282
23	0.9561	0.2692	0.0923	0.4057	-0.0661	0.0646	0.2386	-0.1554	-0.2548	0.534	-0.0245	-0.5127	-0.4403	0.6924	0.0107	1.0429	0.0522	-0.295	1.0582	0.0808	0.5728	-91.9276	-48.5503	-15.4325
24	0.1575	-0.3042	0.0818	0.4534	-0.2291	0.1191	-0.9591	-0.0501	-0.8438	0.1849	-0.2646	0.3285	-0.6655	0.6347	0.0025	1.0175	0.1295	0.077	2.1827	-0.0729	1.1753	-85.0383	-45.2701	-2.1077
25	0.6364	0.4387	-0.0199	1.2888	-0.5809	2.4117	0.0697	-0.061	0.2154	0.2292	-0.3507	-0.4351	-0.4249	-0.5631	-0.5324	0.5424	0.0471	0.0851	0.5486	0.1242	0.3392	-94.8412	-26.9118	-70.6164
26	1.0816	0.0633	0.367	1.3981	0.0493	1.1709	0.0634	-0.0316	0.2097	-0.0863	-0.0901	-0.1214	0.4131	-0.2175	-0.029	0.7764	0.1582	0.129	0.5118	0.0907	0.4088	-92.137	-29.5318	-69.0855
27	2.7752	-0.5594	-2.766	1.227	-0.8663	4.4624	-0.1848	-0.513	-0.7593	-0.1442	0.005	1.333	0.2582	-0.8432	-0.2676	0.3616	0.6032	-0.1581	1.792	0.4808	1.0485	-103.8984	-15.0904	-52.7945
28	0.4705	0.6073	0.2609	4.1809	-1.7386	1.2923	0.3286	0.0909	0.2376	1.7062	-0.1635	-0.4548	-0.2566	0.3679	0.1861	0.5701	0.1022	-0.1661	0.9013	0.0671	0.9321	-79.1043	-25.7226	-63.9136
29	0.3844	0.4949	0.0126	0.7619	-0.0072	0.365	0.5249	-0.3469	0.7558	0.2605	0.6586	-0.6303	-0.6682	0.1683	1.7113	1.0322	0.1739	0.2465	0.7286	0.0134	0.9172	-93.0142	-21.544	-49.2229
30	0.4399	0.0466	0.57	0.0679	0.0352	0.6103	-0.2584	-1.0523	0.5196	1.6165	-0.3969	0.5827	-0.0615	-0.5994	-2.2771	2.444	-0.2091	0.6037	0.7279	-0.1781	0.1868	-99.7688	-26.5324	-15.5143
31	0.5506	-0.6784	0.2224	0.6857	-0.1282	0.11	0.1315	-0.8522	0.4112	-0.5423	0.4407	-0.5134	-0.2509	0.0691	0.0082	0.9912	-0.185	-0.0363	1.1154	-0.2178	0.7865	-90.3668	-27.5534	-19.9352
32	0.7259	0.3691	0.3093	0.1365	0.1038	0.1254	-0.1134	-0.8773	0.1654	-0.115	0.0736	-0.0244	-0.2297	0.912	0.0002	1.4258	-0.2624	0.1266	1.4307	-0.0797	1.2086	-89.3844	-16.8282	-8.9324
33	2.9313	0.1007	1.6107	0.4518	0.3359	1.2214	-0.0413	-0.6363	1.0004	-0.326	-0.0151	0.649	-0.0011	-1.3398	-0.1439	0.909	0.0747	-0.194	0.6403	0.2563	0.454	-119.3964	-36.2284	-71.2644
34	2.3421	-0.2465	0.6887	1.2724	-0.8875	0.6485	-0.2271	0.142	-0.0392	-0.0665	0.2358	0.6196	0.4307	0.1318	-0.0155	0.7304	0.1112	-0.1206	0.8678	0.1188	0.4797	-115.8882	-34.3074	-70.6954
35	2.1635	-2.8869	-1.0265	3.9117	1.4382	0.667	0.3998	0.187	-1.6344	-0.2098	-0.7554	0.1511	0.4822	-0.2449	-0.7594	1.6789	-0.292	0.4511	1.4799	0.6533	1.5331	-130.9503	-35.9584	-51.1505
36	1.0136	0.4019	0.2809	0.8479	0.3487	1.1769	0.6884	-0.5177	0.5285	0.5443	-0.0718	0.7379	-0.7562	0.7603	0.0551	1.0091	0.159	-0.018	1.0401	0.1967	0.7377	-114.6055	-19.9024	-69.137
37	0.1333	-0.3718	0.024	0.8204	-0.2658	0.3847	-0.1197	0.3828	0.4585	0.0525	-0.0509	0.0531	-0.2706	-1.4593	0.0333	0.865	0.0127	0.1803	1.0169	0.0493	0.8089	-120.953	-27.4775	-51.0076
38	0.4493	-0.1569	0.3211	0.0347	-0.193	0.4687	-0.0319	-0.1983	0.0227	1.0407	-0.2017	0.7684	0.0929	-0.5682	-0.0556	1.1591	0.2868	-0.0256	0.8097	-0.0112	0.3469	-113.6748	-27.0213	-17.0077
39	1.8165	-0.3896	0.2542	0.6561	-0.3862	0.3268	0.0012	-0.2285	-0.343	1.0114	0.0342	0.3302	0.1425	-0.0727	-0.0006	1.3391	0.017	0.1877	0.7308	0.0067	0.6613	-110.3451	-20.0084	-23.9073
40	0.382	0.1968	-0.1342	0.5503	-0.0955	0.0596	0.0423	0.4257	-0.3563	0.9623	-0.1381	0.0619	-0.2358	0.4778	0.0004	1.4415	-0.0788	-0.0836	1.6353	0.0762	0.6219	-118.5825	-12.6714	-13.102
41	-0.0629	0.4351	-0.2038	2.7912	-0.9477	1.452	-0.2937	0.0385	-0.4303	0.8955	0.2586	-0.4104	-0.0202	-0.1212	-0.1723	0.594	-0.0611	0.2188	0.8253	0.0612	0.5312	-99.3977	-129.4674	-20.015
42	0.5428	-0.6212	0.0884	1.2505	0.454	1.6665	-0.3224	0.1953	0.0566	0.2258	0.3582	0.1345	-0.0164	-0.012	-0.0174	0.6483	0.1037	0.1423	0.5636	0.1642	0.7127	-99.6796	-125.505	-19.1943
43	1.5935	0.1869	0.743	0.1044	0.076	0.3369	0.6255	0.5131	0.1401	-1.3523	0.6845	0.2436	0.4502	0.6197	0.1072	2.1983	-0.6803	0.5543	1.6347	-0.1971	1.1023	-76.8533	-134.9215	-20.5749
44	1.9354	0.4314	0.1679	2.2107	0.549	0.1904	-0.1471	-0.084	-0.7643	0.8796	-0.2914	-0.5298	-0.4552	-0.3207	0.1322	1.5772	0.1507	0.2729	1.4014	0.3418	0.5469	-97.1328	-119.6502	-6.1072
45	0.1299	-0.0763	-0.1477	0.5425	0.0759	0.3506	-0.307	-0.7076	0.0977	1.9882	-0.2111	-0.207	-0.4266	0.4454	-0.1952	0.8693	0.1589	-0.0956	1.0614	0.2583	1.0777	-78.7861	-123.088	-14.9884
46	0.1786	-0.1013	-0.2513	0.3436	-0.0011	0.3905	0.0083	0.1248	0.2897	0.1242	-0.1404	-0.878	0.1154	0.2608	-0.0903	0.6095	-0.1117	-0.3632	1.0245	0.3128	1.4534	-48.6277	-107.6329	-22.6512
47	0.3521	-0.1978	-0.2145	0.5834	-0.4006	1.0341	-0.1437	-1.1393	0.0012	0.2388	0.0431	0.1703	0.297	0.4724	-0.0032	0.6494	-0.0262	-0.2396	1.1403	-0.0109	1.0324	-55.4661	-104.2306	-15.488
48	0.0162	0.0331	-0.144	0.1871	0.3912	0.8376	0.6869	-0.4638	0.7932	0.7592	-0.7404	-0.0094	0.0886	1.218	0.0016	1.2131	-0.1823	-0.0519	1.4083	0.052	1.114	-42.071	-106.8396	-8.4471
49	0.9067	0.6386	1.1519	2.4174	0.8079	2.5956	-0.3431	0.9985	-0.0235	-0.2109	0.6167	-0.2511	-0.1172	0.3961	1.1047	0.4695	0.0236	-0.0096	0.3454	0.1633	0.8442	-96.6665	-134.9206	-45.6251
50	0.2898	-0.3857	0.4291	2.3671	-0.1639	1.9297	-0.1619	-0.2527	0.2082	-0.2024	-0.0106	0.1488	0.2053	-0.1737	-0.014	0.6361	-0.1242	0.0605	0.6613	-0.0824	0.7472	-96.3707	-134.3584	-41.6295
51	0.0889	0.1661	0.0381	0.399	0.0898	0.0553	0.0409	1.3037	0.6722	-0.8171	-1.5362	0.0583	-0.9924	-0.156	-0.0231	1.8772	-0.2461	0.1082	1.7221	0.3513	1.2793	-75.4109	-131.8061	-54.5461
52	1.5595	-0.0188	1.4988	0.1727	-0.101	1.8578	0.4078	-0.6627	-0.7081	0.4931	-0.3563	-0.9038	-0.4472	0.3686	-0.0009	1.1516	-0.0306	0.2818	0.6754	0.0742	0.9822	-90.1796	-143.6859	-32.2968
53	1.57	-0.0557	-0.0706	0.7297	0.2612	0.0784	-0.4753	0.3963	-0.0531	0.4549	0.7881	0.3021	0.1413	0.1242	0.0712	0.6129	-0.0767	0.2475	0.7543	-0.0106	0.886	-74.9786	-133.0634	-41.4185
54	0.0879	0.2337	-0.0352	0.4923	0.0179	0.4321	-0.0209	0.2699	0.4687	0.2761	-0.0582	0.4167	0.367	0.6318	-0.0008	0.4914	0.1621	-0.0279	0.7339	0.0821	1.2673	-46.3842	-114.6251	-34.4174
55	0.4389	-0.3299	-0.7787	0.686	0.7762	1.4579	0.0935	-0.3532	0.3899	-0.4842	-0.3242	-0.2261	0.1853	0.1861	-0.0036	0.4833	0.0778	-0.0485	0.697	0.0899	1.0864	-50.9604	-121.3397	-27.862
56	0.0713	0.0341	-0.155	0.0173	-0.1081	0.4063	0.0485	-0.5563	-0.5667	0.3536	-0.1606	0.2179	0.0818	1.0969	-0.0021	1.4625	-0.3664	0.1882	1.4327	-0.0549	2.3829	-36.4848	-125.9777	-30.3178
57	0.0228	0.2191	0.0455	0.8998	0.0484	2.2027	-0.3856	0.6552	0.5605	-0.4457	0.1574	0.0554	-0.106	0.5127	0.0001	0.746	-0.053	-0.1839	0.5579	-0.1164	0.5899	-100.672	-112.9503	-59.2411
58	1.5665	-0.8277	-0.1158	2.3499	-0.8529	1.4513	-0.3185	-0.3181	-0.5017	-0.3779	0.2006	0.3786	0.1223	0.0043	-0.0363	0.6389	-0.1274	-0.065	0.5604	-0.0645	0.7527	-99.3689	-116.3468	-57.4904
59	0.0961	0.0086	0.0992	0.0743	0.0828	0.1376	-0.1141	-0.3828	0.1113	1.7409	-0.3024	-0.5788	0.0717	-0.6101	0.0003	1.2995	-0.1403	-0.0254	1.0925	-0.2773	1.7419	-82.2175	-99.3471	-62.5519
60	1.4065	-1.0588	0.0375	0.7715	-0.1636	0.508	0.8004	0.7557	-0.6938	0.8914	-0.3629	-0.8135	0.1834	0.1989	0.129	1.0081	-0.1981	-0.1805	1.004	-0.3483	0.8327	-91.9637	-126.7583	-64.4221
61	0.2882	0.0111	0.1703	0.5894	-0.1809	0.0915	-0.516	0.592	-0.0073	-1.0166	0.1177	-0.3368	0.6094	0.5408	0.0497	0.9055	-0.043	-0.0348	0.6396	0.1629	0.8652	-78.5672	-111.6995	-59.8329
62	1.3668	-0.4077	-0.1897	0.1145	0.0438	0.2037	0.1609	0.8376	0.072	0.0899	0.3312	-1.8955	-0.69	0.0455	0.0347	0.64	-0.0019	0.0672	1.0627	0.0992	1.6309	-45.1538	-103.5119	-50.0711
63	0.1446	-0.0936	0.124	0.4777	-0.215	0.1926	0.1807	-0.4695	0.3248	0.4177	-0.4919	-0.3866	0.0832	-0.2574	-0.0002	0.8306	0.081	0.0145	0.8141	0.0329	1.1386	-49.4772	-107.6897	-41.3716
64	0.0262	0.0719	-0.0703	0.5146	-0.4184	2.2448	0.0536	-1.0219	-0.0056	-0.1506	-0.0926	-1.0426	-0.2652	0.0661	-0.0015	0.4569	-0.0844	-0.0848	0.7051	-0.1347	1.1816	-51.0448	-115.1716	-48.5059
65	0.887	-1.6297	-0.9716	3.4608	2.0877	1.2774	0.0329	0.6227	0.5979	-1.5157	1.1532	-1.1244	1.5124	0.6956	0.7518	1.41	-0.536	-0.2999	1.8914	0.5351	1.3656	-38.045	-111.6407	-56.0353
66	1.5469	0.2775	-0.2236	1.1988	-0.463	0.7993	-0.3847	-0.3211	0.6735	-0.3544	0.298	-0.6094	0.075	0.1546	0.1855	0.2501	0.1214	-0.0357	0.5039	0.1545	1.0495	-105.9075	-93.7906	-41.9614
67	0.5176	-0.1857	0.3001	1.2048	0.4696	0.7452	-0.212	-0.473	-0.0668	-0.1435	0.0792	-0.0487	-0.1286	0.0726	-0.0217	0.4595	0.0163	-0.048	0.5368	0.0093	0.9415	-104.5356	-96.2998	-44.8577
68	1.1638	1.0257	0.213	2.2515	-0.8698	2.2026	0.4298	-1.3783	0.3939	1.0309	0.3629	-0.1817	0.1991	0.6422	1.7236	0.8589	0.4923	0.003	2.2998	-0.6564	0.224	-87.7157	-82.3124	-33.3791
69	1.7189	1.3754	-1.0094	1.2192	-1.0113	0.7662	0.2239	0.6978	-0.6665	-0.4455	0.3697	-1.9466	0.8685	0.4361	-0.1539	0.6993	-0.0054	-0.3706	0.6921	-0.0113	0.9636	-100.0111	-92.0021	-57.9576
70	0.083	0.096	0.1343	0.4715	-0.1549	0.0888	-0.5595	-0.1943	0.5743	-0.7096	0.2369	-0.2677	-0.1682	-0.0911	-0.3874	0.6683	-0.0028	-0.316	0.739	-0.1553	1.1691	-84.6681	-88.3296	-44.6584
71	2.4002	0.0578	0.9416	0.07	0.2192	1.0465	-0.1765	-0.079	0.6284	0.1734	-0.2632	-0.9584	-0.4825	1.0176	-0.482	0.5281	-0.0342	-0.1624	0.7062	0.3962	2.1739	-49.2447	-87.5115	-39.6025
72	0.4236	-0.2086	0.0112	0.1999	-0.2223	0.3911	-0.1357	-0.442	-0.6888	0.4658	0.3649	0.0516	-0.0897	0.3062	0.1652	-0.0007	0.3051	-0.3729	0.7051	0.6361	2.4825	-51.6364	-97.8266	-40.1013
73	0.0487	-0.1438	0.1343	1.1775	0.2244	0.8642	-0.0757	-0.421	-1.575	-0.1303	0.2366	0.0103	-0.1904	0.5655	0.0086	0.5925	-0.1467	-0.3006	0.9393	0.2111	1.0278	-55.5711	-94.1598	-49.0861
74	0.0384	0.0582	0.0789	0.1126	0.1774	0.7007	-0.6533	1.1689	-0.4159	0.2437	-0.2691	-0.8461	-0.0678	1.1382	0.0009	0.8129	-0.015	-0.249	1.4254	0.1882	1.9656	-44.5857	-83.4071	-50.2164
75	0.3448	-0.0179	-0.6506	0.2546	0.2529	1.7813	-0.1319	-1.1321	0.0734	0.5013	0.0948	-0.0419	-0.6231	0.5178	0.0019	0.492	0.1748	0.0902	0.7324	-0.0288	0.8451	-105.1308	-103.8422	-17.5906
76	0.1414	-0.0183	-0.2493	1.3115	-1.139	1.6295	-0.1775	-0.377	0.3671	0.5165	0.1639	0.3746	0.1022	-0.2365	0.0029	0.5623	0.0462	0.1658	0.727	-0.0687	0.8435	-104.7505	-101.871	-21.1336
77	0.3228	-0.3118	-0.3985	0.364	0.4676	0.6441	-0.1539	0.1353	0.0421	0.1472	-0.9966	-0.5857	1.6846	-0.1715	-0.107	1.4264	0.0375	-0.1056	1.1441	0.4155	1.462	-84.4339	-104.0045	-7.2031
78	4.8203	0.5622	0.8265	1.0383	-1.0048	1.2861	1.2252	1.4955	1.5879	0.4633	0.4461	-0.3524	-0.9391	0.5585	0.4131	1.2209	0.5959	-0.1432	1.3577	-0.2516	1.0907	-103.2743	-87.4669	-22.0428
79	0.8517	0.4231	-0.315	0.8124	-0.3082	0.2653	0.0213	-0.6381	0.2414	-0.0519	-0.2633	-0.1534	-1.0507	0.2078	-0.0124	1.0075	0.1068	-0.0604	1.3027	-0.2255	0.9564	-84.8205	-95.231	-16.9743
80	0.034	0.0625	-0.1656	0.0983	-0.257	0.7512	-0.1287	-0.4451	0.9999	0.0179	-0.2376	-0.5451	0.6409	0.4234	-0.1063	0.6514	-0.0129	-0.2203	1.0936	-0.2833	1.3369	-51.2575	-94.5285	-26.0388
81	0.4305	-0.192	-0.134	0.4008	0.3819	1.5456	-0.3108	-0.0183	0.0706	0.9614	0.1608	-0.3132	-0.285	0.0815	-0.0088	0.6452	-0.0847	-0.2942	0.7688	-0.1067	1.1738	-58.385	-87.3866	-28.7899
82	2.3274	1.4753	0.5333	3.3396	1.4769	0.6545	0.537	-0.2589	-0.678	0.715	1.1157	-1.3436	-1.2757	-1.2378	0.3887	1.3025	0.3605	-0.1032	1.9376	0.5879	1.7918	-47.1083	-80.3825	-20.985

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 11 through 55 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 56 through 146 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 147 through 159 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 160 through 186 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 187 through 208 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 209 through 252 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 253 through 286 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 287 through 317 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 11 through 55 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 56 through 146 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 147 through 159 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 160 through 186 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 187 through 208 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 209 through 252 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 253 through 286 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 287 through 317 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 11 through 55 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 56 through 146 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 147 through 159 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 160 through 186 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 187 through 208 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 209 through 252 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 253 through 286 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 287 through 317 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 11 through 55 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 56 through 146 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 147 through 159 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 160 through 186 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 187 through 208 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 209 through 252 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 253 through 286 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 287 through 317 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 11 through 55 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 56 through 146 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 147 through 159 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 160 through 186 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 187 through 208 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 209 through 252 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 253 through 286 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 287 through 317 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 11 through 55 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 56 through 146 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 147 through 159 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 160 through 186 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 187 through 208 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 209 through 252 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 253 through 286 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 287 through 317 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 11 through 55 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 56 through 146 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 147 through 159 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 160 through 186 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 187 through 208 )
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 209 through 252 )
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 253 through 286 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 287 through 317 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 11 through 55 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 56 through 146 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 147 through 159 )
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 160 through 186 )
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 187 through 208 )
62	X-RAY DIFFRACTION	62	chain 'H' and (resid 209 through 227 )
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 228 through 252 )
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 253 through 286 )
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 287 through 317 )
66	X-RAY DIFFRACTION	66	chain 'I' and (resid 11 through 55 )
67	X-RAY DIFFRACTION	67	chain 'I' and (resid 56 through 146 )
68	X-RAY DIFFRACTION	68	chain 'I' and (resid 147 through 159 )
69	X-RAY DIFFRACTION	69	chain 'I' and (resid 160 through 186 )
70	X-RAY DIFFRACTION	70	chain 'I' and (resid 187 through 208 )
71	X-RAY DIFFRACTION	71	chain 'I' and (resid 209 through 227 )
72	X-RAY DIFFRACTION	72	chain 'I' and (resid 228 through 252 )
73	X-RAY DIFFRACTION	73	chain 'I' and (resid 253 through 286 )
74	X-RAY DIFFRACTION	74	chain 'I' and (resid 287 through 317 )
75	X-RAY DIFFRACTION	75	chain 'J' and (resid 11 through 55 )
76	X-RAY DIFFRACTION	76	chain 'J' and (resid 56 through 146 )
77	X-RAY DIFFRACTION	77	chain 'J' and (resid 147 through 159 )
78	X-RAY DIFFRACTION	78	chain 'J' and (resid 160 through 186 )
79	X-RAY DIFFRACTION	79	chain 'J' and (resid 187 through 208 )
80	X-RAY DIFFRACTION	80	chain 'J' and (resid 209 through 252 )
81	X-RAY DIFFRACTION	81	chain 'J' and (resid 253 through 286 )
82	X-RAY DIFFRACTION	82	chain 'J' and (resid 287 through 317 )

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