PDB-7w2f: An open-like conformation of the sigma-1 receptor from Xenopus la...

ID or keywords:

Entry

Database: PDB / ID: 7w2f

Title

An open-like conformation of the sigma-1 receptor from Xenopus laevis complexed with PRE084 by co-crystallization

Components

Sigma non-opioid intracellular receptor 1

Keywords

MEMBRANE PROTEIN /

sigma receptor /

membrane receptor / S1R / ligand entry

Function / homology

Function and homology information

nuclear outer membrane / nuclear inner membrane / lipid transport / cytoplasmic vesicle / endoplasmic reticulum membrane /

membrane
Similarity search - Function

Biological species

Xenopus laevis (African clawed frog)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 3.1 Å

Authors

Meng, F. / Sun, Z. / Zhou, X.

Funding support

China, 1items

Citation

Journal: Nat Commun / Year: 2022
Title: An open-like conformation of the sigma-1 receptor reveals its ligand entry pathway.
Authors: Meng, F. / Xiao, Y. / Ji, Y. / Sun, Z. / Zhou, X.

History

Deposition	Nov 23, 2021	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Mar 16, 2022	Provider: repository / Type: Initial release
Revision 1.1	Mar 23, 2022	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation_author.identifier_ORCID
Revision 1.2	Nov 29, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7w2f.cif.gz	1 MB	Display	PDBx/mmCIF format
PDB format	pdb7w2f.ent.gz	877.7 KB	Display	PDB format
PDBx/mmJSON format	7w2f.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/w2/7w2f ftp://data.pdbj.org/pub/pdb/validation_reports/w2/7w2f	HTTPS FTP

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Related structure data

Related structure data	7w2bC 7w2cC 7w2dC 7w2eC 7w2gC 7w2hC 5hk1S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7w2g-1 7w2g-2 7w2f-2 7w2f-4 7w2h-4 7w2g-3 7w2h-7 7w2h-1 7w2h-2 7w2h-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Sigma non-opioid intracellular receptor 1

B: Sigma non-opioid intracellular receptor 1

C: Sigma non-opioid intracellular receptor 1

D: Sigma non-opioid intracellular receptor 1

E: Sigma non-opioid intracellular receptor 1

F: Sigma non-opioid intracellular receptor 1

G: Sigma non-opioid intracellular receptor 1

H: Sigma non-opioid intracellular receptor 1

I: Sigma non-opioid intracellular receptor 1

J: Sigma non-opioid intracellular receptor 1

K: Sigma non-opioid intracellular receptor 1

L: Sigma non-opioid intracellular receptor 1

hetero molecules

307 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Sigma non-opioid intracellular receptor 1

B: Sigma non-opioid intracellular receptor 1

C: Sigma non-opioid intracellular receptor 1

hetero molecules

defined by author&software
76.6 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: Sigma non-opioid intracellular receptor 1

E: Sigma non-opioid intracellular receptor 1

F: Sigma non-opioid intracellular receptor 1

hetero molecules

defined by author&software
76.6 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

G: Sigma non-opioid intracellular receptor 1

H: Sigma non-opioid intracellular receptor 1

I: Sigma non-opioid intracellular receptor 1

hetero molecules

defined by author&software
76.9 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

J: Sigma non-opioid intracellular receptor 1

K: Sigma non-opioid intracellular receptor 1

L: Sigma non-opioid intracellular receptor 1

hetero molecules

defined by author&software
77.2 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	135.345, 161.041, 202.210
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein

Sigma non-opioid intracellular receptor 1 / Sigma 1-type opioid receptor / Sigma1-receptor / Sigma1R

Mass: 25121.682 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Xenopus laevis (African clawed frog) / Gene: sigmar1, oprs1 / Production host:

Komagataella pastoris (fungus) / References: UniProt: Q6DCU6

#2: Chemical

ChemComp-E84 / 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate / PRE-084 /

PRE-084

Mass: 317.423 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₉H₂₇NO₃ / Feature type: SUBJECT OF INVESTIGATION / Comment: antidepressant, agonist*YM

#3: Sugar

ChemComp-BOG / octyl beta-D-glucopyranoside / Beta-Octylglucoside / octyl beta-D-glucoside / octyl D-glucoside / octyl glucoside /

Octyl glucoside

Type: D-saccharide / Mass: 292.369 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₁₄H₂₈O₆ / Comment: detergent*YM

#4: Water

ChemComp-HOH / water /

Water

Mass: 18.015 Da / Num. of mol.: 155 / Source method: isolated from a natural source / Formula: H₂O

Has ligand of interest

Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.66 Å³/Da / Density % sol: 66.35 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 6.5 / Details: 0.1M Na+-HEPES pH 6.5, 28% PEG 300, 0.4mM PRE084

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

SSRF

/ Beamline: BL18U1 / Wavelength: 0.97915 Å

Detector

Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Sep 19, 2021

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97915 Å / Relative weight: 1

Reflection

Resolution: 3.1→47.357 Å / Num. obs: 80396 / % possible obs: 99.5 % / Redundancy: 5.2 % / B_iso Wilson estimate: 73.66 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.135 / R_pim(I) all: 0.065 / R_rim(I) all: 0.151 / Net I/σ(I): 8.1 / Num. measured all: 418467

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. measured all	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Net I/σ(I) obs	% possible all
3.1-3.153	5.4	0.931	21462	3993	0.794	0.441	1.033	1.6	99.8
8.399-47.357	4.7	0.041	19771	4207	0.999	0.021	0.046	22.6	97.9

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
XDS	BUILT 20210323	data reduction
Aimless	0.7.4	data scaling
PHASER		phasing
PHENIX	1.13_2998	refinement
PDB_EXTRACT	3.27	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5HK1

5hk1

Resolution: 3.1→47.357 Å / SU ML: 0.41 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 35.62 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2878	3922	4.9 %
R_work	0.2558	76197	-
obs	0.2574	80119	99.2 %

Solvent computation

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

Displacement parameters

B_iso max: 244.96 Å² / B_iso mean: 80.5425 Å² / B_iso min: 24 Å²

Refinement step

Cycle: final / Resolution: 3.1→47.357 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20333	0	416	155	20904
B_iso mean	-	-	95.84	58.11	-
Num. residues	-	-	-	-	2583

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	% reflection obs (%)
3.1-3.1374	0.3612	138	0.3251	2713	100
3.1374-3.1771	0.3527	130	0.3145	2694	100
3.1771-3.2189	0.3324	139	0.3017	2727	100
3.2189-3.263	0.3214	140	0.2984	2669	100
3.263-3.3096	0.3482	134	0.299	2743	100
3.3096-3.359	0.3956	161	0.3024	2682	100
3.359-3.4114	0.3509	142	0.3	2677	100
3.4114-3.4674	0.3246	128	0.2999	2700	99
3.4674-3.5271	0.3192	143	0.2774	2683	100
3.5271-3.5912	0.3179	140	0.2682	2734	100
3.5912-3.6603	0.2927	146	0.2516	2709	100
3.6603-3.735	0.2507	137	0.2433	2712	100
3.735-3.8162	0.2583	153	0.2472	2692	100
3.8162-3.9049	0.2582	141	0.2483	2705	100
3.9049-4.0025	0.2759	129	0.2448	2731	100
4.0025-4.1107	0.2491	144	0.2337	2733	99
4.1107-4.2315	0.2973	127	0.2281	2720	100
4.2315-4.368	0.2493	144	0.2246	2729	100
4.368-4.524	0.2146	156	0.2133	2650	98
4.524-4.705	0.2465	147	0.2261	2737	99
4.705-4.9189	0.2525	147	0.2146	2724	100
4.9189-5.178	0.2396	128	0.2262	2765	100
5.178-5.5019	0.2999	134	0.2487	2744	100
5.5019-5.926	0.3192	130	0.28	2771	100
5.926-6.521	0.3249	137	0.2841	2760	99
6.521-7.4614	0.2688	148	0.2582	2743	98
7.4614-9.3886	0.2399	136	0.232	2821	99
9.3886-47.357	0.3581	143	0.2894	2729	92

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	3.5775	0.4771	1.3703	2.5011	-2.1693	2.7347	-0.2476	0.6789	-1.0036	-0.5622	-0.5756	0.2671	0.7947	0.9123	0.6662	0.8081	-0.7705	0.4305	0.9441	0.1139	1.08	54.2919	-47.5707	-55.5257
2	1.2553	-0.7477	-0.1828	3.871	-0.4998	3.8549	0.4417	0.3223	-0.5546	-0.3395	0.14	0.6244	0.5212	-0.3829	-0.5385	0.7795	-0.06	-0.3472	0.7424	0.0065	0.7756	62.2491	-41.5305	-88.8881
3	1.4344	0.7238	0.6466	2.4871	0.4867	1.661	0.014	-0.0256	-0.0498	-0.0079	0.1241	0.372	0.3735	-0.0869	-0.1608	0.4704	-0.0226	-0.0778	0.5497	0.0127	0.624	68.2642	-34.7094	-76.7953
4	1.1048	0.441	-1.6112	4.4083	-0.1473	3.9028	-0.5709	0.7089	-0.1962	-0.2758	-0.1674	0.3737	1.0646	-0.8622	0.3828	0.4324	-0.0624	-0.1406	0.8788	-0.0893	0.964	48.6734	-36.7823	-82.1305
5	5.8909	2.8006	-0.0736	1.6641	0.8356	2.5339	0.3637	1.2693	1.6436	-0.2684	0.4473	0.8206	-1.2759	0.2674	-0.4771	0.2028	0.2342	-0.2798	0.8312	0.2371	1.7871	37.4576	-8.5224	-80.6145
6	5.5527	-1.9331	-3.0232	3.322	1.6619	6.782	0.2862	0.2857	-0.4826	-1.0097	0.0743	1.4941	-0.4847	-0.591	-0.3308	0.6769	-0.0576	-0.2437	0.6237	0.2581	1.0514	66.3831	4.4372	-89.9324
7	4.1607	2.1408	0.2588	2.6111	-1.2579	4.5511	-0.1482	0.28	0.8953	0.1754	-0.0773	0.0119	-0.9169	-0.2631	0.2441	0.6666	0.098	-0.2326	0.6224	0.1006	0.9492	69.3016	3.7529	-77.9221
8	2.2441	1.829	-0.4057	3.247	0.9579	3.1495	-0.0855	0.9254	0.5116	-0.6069	-0.0417	0.6308	0.022	-0.4182	0.1279	0.5952	-0.0038	-0.2133	0.6997	0.0902	0.7318	67.9951	-12.4964	-86.8101
9	2.8742	-1.8639	-3.7081	6.3166	1.569	4.9188	0.3699	2.3522	0.759	-0.3159	-0.7526	0.6648	0.0655	0.3878	0.5529	0.5733	0.0865	-0.2056	0.7592	0.1128	0.7944	67.2427	-13.5604	-84.3298
10	1.0925	1.1936	-0.9497	1.556	-1.9188	3.1256	0.1223	0.2819	0.4407	-0.1099	0.2971	0.7786	-0.2589	0.0308	-0.4762	0.5084	0.0451	0.0096	0.5712	0.1165	0.7834	62.874	-7.4783	-74.4245
11	1.5508	-0.2282	-0.7365	3.2928	1.1038	0.6496	0.0843	0.0524	1.0195	-0.5617	0.0754	0.0193	-0.0209	-1.6421	-0.1076	0.4731	0.249	0.1495	0.8638	-0.1088	0.8287	59.8154	7.021	-69.9348
12	6.6012	0.093	-1.1506	2.6353	-0.8588	0.4338	0.7755	0.6024	-1.1782	-1.1867	-0.8926	-0.531	0.2703	-1.189	-0.0286	1.1573	0.502	-0.285	0.8417	0.0905	0.5751	15.745	-48.4492	-51.194
13	3.6915	1.1095	0.292	3.4559	-4.4077	6.7146	-0.639	0.1793	0.0525	0.1334	0.0895	-0.0402	-0.1741	-1.2754	0.4707	0.6474	0.1413	-0.0743	0.6605	-0.2154	0.9149	31.443	-76.2242	-42.4835
14	5.7624	-2.7075	3.8755	5.6298	-1.782	9.5839	0.3315	0.2419	-0.845	-0.1558	0.6556	-0.4512	-0.0416	0.8878	-0.7542	0.534	-0.005	0.1243	0.5694	-0.0397	0.6892	42.5668	-78.0077	-40.5677
15	3.5094	-0.3353	-0.6781	4.155	1.3165	5.3474	0.1172	0.3885	0.1355	0.0644	-0.005	0.1925	-0.1215	0.0342	-0.1692	0.5503	0.0294	0.0406	0.5078	-0.0419	0.5171	32.331	-66.4863	-33.3783
16	0.5378	-0.7467	-0.2544	2.4716	0.0686	0.196	0.0724	-0.0397	-0.24	-0.4809	0.1908	-0.7792	0.4299	0.1048	-0.206	0.7106	0.0483	0.0806	0.4742	0.0995	0.4683	35.867	-51.6881	-33.2913
17	2.5569	-0.4458	0.3535	6.0148	0.5774	7.2222	-0.3667	0.6903	0.1665	-2.3738	-0.2098	0.1385	-0.7894	0.1083	0.4831	1.0312	-0.1497	0.1668	0.6168	0.0827	0.7079	42.7962	-59.2632	-48.1319
18	5.4632	0.2507	-2.0672	1.9219	1.565	4.1806	0.202	-1.6353	-0.8704	1.2186	0.1022	-0.1085	0.6982	1.0741	-0.6268	0.6719	-0.8726	-0.2107	0.9096	-0.0895	0.9466	62.8585	-39.6433	-35.9949
19	4.6525	0.2518	0.7148	1.1826	0.2223	5.4878	0.4508	-0.6065	0.2474	0.705	-0.126	-0.1896	0.2639	0.5243	-0.3668	1.0668	-0.1098	-0.134	0.8274	-0.2363	0.7234	53.9688	-48.2461	-5.1979
20	1.9859	-0.8651	1.0539	0.8918	1.3675	7.2906	0.209	-0.1106	0.2858	0.1899	-0.0405	0.2892	0.4403	0.8563	-0.2315	0.7694	-0.1016	0.0134	0.6808	-0.2715	0.8083	48.5443	-57.2272	-16.8807
21	8.8498	1.5369	2.5946	6.3633	-2.3127	8.151	0.2835	0.4057	0.0578	0.8045	-0.185	-0.6927	0.4694	0.089	-0.1281	0.7204	0.0687	0.0494	0.791	-0.112	0.5391	49.4826	-67.4586	-20.3334
22	0.2589	-0.4572	0.5935	1.8974	0.4141	3.2069	-0.2359	-0.3963	0.624	0.714	0.2217	-0.1955	0.4142	1.2493	-0.0921	0.8601	-0.0439	-0.2074	0.7728	-0.1214	0.9753	51.5214	-56.0348	-14.7796
23	1.3669	0.4852	1.3125	1.4221	0.0559	3.5211	-0.1079	0.5423	0.7628	0.8515	0.5364	-0.3004	-0.7786	-0.1115	-0.4286	0.9771	0.0534	0.1844	0.3684	0.0785	0.8	40.7488	-43.3071	-20.0341
24	3.7507	1.2744	0.1544	1.8852	-0.3053	2.1383	0.4276	-0.2269	0.7189	0.8978	-0.5917	0.5639	-0.1711	0.033	0.1233	1.0081	-0.1659	0.0486	0.5307	-0.1071	0.6966	51.6752	-34.369	-9.0963
25	4.6436	5.1819	2.5535	7.416	1.0734	3.1165	0.1565	-0.3727	0.9363	1.4367	-0.0597	0.474	0.5005	-0.7027	-0.0411	1.1399	0.0886	0.1284	0.5468	-0.1928	1.0153	23.764	-22.0026	-9.9981
26	3.6544	-2.9495	0.1716	2.9775	0.6606	2.72	-0.6203	-0.8461	0.214	0.9858	0.6045	1.0414	-0.1008	-0.1019	-0.0814	1.2852	-0.1386	0.368	0.9465	-0.2648	0.8773	9.5757	-52.2466	-1.9451
27	1.1328	0.6294	0.2744	2.346	-0.924	0.7002	0.2688	0.1467	-0.0092	0.8212	-0.3248	0.8682	-0.1315	-0.4578	0.013	0.8559	-0.0422	0.3848	0.7386	-0.261	1.024	10.0296	-53.6428	-14.0883
28	4.0087	2.3477	0.7837	3.1242	2.2169	3.3624	0.252	-0.4858	0.3676	1.1214	-0.4931	0.6182	-0.0814	-0.2258	0.2613	1.1757	-0.1035	0.2674	0.7525	-0.2601	0.7808	26.3946	-53.4976	-5.4869
29	5.6115	0.9127	2.8034	6.053	-0.7353	3.1922	1.1375	-0.511	0.8675	0.9564	-0.9788	1.5534	1.2059	-0.072	-0.3557	1.3505	-0.3641	0.2532	0.8473	-0.0827	0.713	27.4207	-52.5654	-7.9281
30	1.1121	0.8318	0.5589	1.6263	1.6827	1.8442	0.1656	0.0691	-0.0218	0.1405	-0.2174	0.0087	-0.4155	-0.6382	0.0066	0.8231	0.0868	0.3429	0.6797	-0.0684	0.8141	21.34	-47.3318	-17.4067
31	5.1332	-3.4868	1.6001	3.3521	-0.8569	0.8352	-0.0437	-0.5639	-0.0013	1.3803	0.5285	1.4551	-0.6412	-0.2889	-0.2885	0.8974	0.137	0.4945	0.7193	0.1162	1.5219	6.8341	-43.7059	-21.4259
32	5.7141	-0.5174	-1.0597	0.3377	0.4023	0.4571	0.9889	0.2448	1.0687	-1.0839	-0.5248	-0.2366	0.5427	1.3591	-0.4034	1.3471	0.6128	0.4833	1.1419	-0.0889	0.3783	51.8324	11.1551	-51.3259
33	2.7542	-1.1716	-0.1114	6.3017	-0.4867	3.8529	0.0783	0.2715	0.137	-0.6266	0.0367	0.2822	-0.3266	-0.3644	-0.1697	0.4428	0.0023	-0.0582	0.573	0.0417	0.5772	29.3286	32.9857	-40.4974
34	5.1028	-2.0823	0.1301	7.981	-1.6599	4.212	0.1267	0.7052	-0.0886	-0.2681	0.3642	-0.5498	0.0693	0.3432	-0.3923	0.4621	-0.0093	-0.0502	0.7733	0.0136	0.3982	38.154	26.6709	-31.7161
35	9.7174	-4.3925	3.2956	5.411	-2.8274	4.2764	-0.416	0.4346	0.3171	0.1597	-0.0136	-1.2966	-0.6443	0.4802	0.43	0.4854	0.0238	-0.0708	0.4122	0.0749	0.733	43.6455	32.2911	-25.586
36	2.9303	-1.5285	-2.154	3.8994	-0.431	2.7378	0.1186	0.4573	-0.0994	-0.3118	-0.1	0.2875	0.178	0.0587	0.0478	0.3593	0.0003	-0.1086	0.5234	-0.0407	0.4513	35.5091	22.1379	-33.0756
37	2.1126	0.142	0.0088	2.9258	2.1435	7.1145	-0.1709	0.6836	-0.3768	-0.5948	-0.1738	0.1423	-0.4408	-0.1835	0.4577	0.7773	-0.0524	-0.2287	0.54	-0.1096	0.6728	25.0179	21.2203	-48.3155
38	3.6575	1.7343	1.6102	6.8329	-2.9405	2.9745	0.0979	-0.8079	0.3951	1.7585	0.2568	0.2695	-0.5029	-1.0422	0.2934	0.4919	-0.8478	-0.1644	0.8713	-0.2098	0.9148	5.3272	1.7586	-36.9115
39	5.8287	1.8198	-1.4604	4.9803	-0.904	5.1143	0.3643	-0.1491	0.1002	0.9848	-0.1497	0.7092	-0.0213	-0.482	-0.1737	0.7245	0.03	0.1452	0.5503	0.1167	0.5598	13.6048	10.0039	-5.5924
40	3.1265	-2.3427	0.6973	2.3129	-2.4491	8.017	0.1513	0.3582	0.0577	0.2049	0.2858	0.4914	-0.5483	-0.4794	-0.3525	0.4656	-0.0022	0.0776	0.4844	0.0589	0.6724	18.9188	21.8857	-18.0364
41	5.9469	4.771	-0.2535	8.7798	0.7545	3.5238	0.4342	-0.1413	-0.6207	0.6643	-0.4207	-0.0463	-0.5015	-1.0571	0.0289	0.702	0.165	0.2154	0.6433	0.0553	0.5429	16.215	17.9015	-14.9855
42	3.6833	2.6546	-0.0182	1.9798	0.2657	1.8272	0.1331	-0.2199	-0.7359	0.3728	-0.2178	-0.2235	0.5333	0.0067	0.066	0.7166	-0.0439	-0.0609	0.3267	0.0658	0.5701	20.4803	-0.3555	-13.4706
43	6.9792	2.5906	-0.4872	9.2172	-0.3145	2.4106	0.2858	0.4354	-1.1922	1.9947	-0.1122	0.0639	-0.1388	0.3745	-0.1263	1.1553	0.1294	0.0139	0.4909	0.0788	0.8103	45.0657	-15.1297	-9.7963
44	1.0775	-1.2452	0.0731	3.5283	0.1179	0.488	-0.2911	-0.3597	-0.0907	1.3173	0.3771	-0.8795	0.0472	0.0731	0.0713	1.3038	0.0891	-0.523	0.8295	0.2418	0.9689	58.1106	14.321	-1.9718
45	2.9853	0.458	1.6874	3.4887	-0.9104	3.4777	0.1273	0.1435	-0.6984	0.0304	-0.2137	-1.1073	-0.0076	0.5152	0.0992	0.593	0.0403	-0.1894	0.7537	0.222	0.8949	57.7006	15.8356	-14.1931
46	2.8988	2.3028	-0.0993	2.29	-0.4449	3.2241	0.236	-0.2143	-0.7065	0.5169	-0.1739	-1.1561	0.4803	-0.17	-0.1684	0.8788	0.1154	-0.1608	0.5387	0.1385	0.7152	40.3716	14.3777	-7.1454
47	3.4182	1.5872	1.6532	2.061	1.8904	2.0419	0.5018	-1.0019	-0.5435	1.4082	-0.2686	-0.8233	-0.7459	-0.911	-0.1604	1.3105	-0.1358	-0.2661	0.6984	0.0635	0.676	42.8096	14.8678	-2.1379
48	2.1787	-0.0734	0.2227	1.6368	-0.7545	2.48	0.1081	0.1866	-0.0725	0.1962	-0.2011	-0.4805	0.4557	0.5666	0.0913	0.6583	0.1283	-0.1412	0.5107	-0.0896	0.7545	52.1535	9.2335	-18.5047
49	3.436	-1.3267	0.0032	1.7279	0.511	0.1977	0.9702	-0.2966	-1.1253	-0.2194	-0.1705	0.6768	0.2478	-0.4723	-0.6885	0.8973	0.1884	-0.0805	0.9687	0.2709	0.4719	5.767	-36.2502	-40.8734
50	6.2909	-1.7471	0.5937	8.6014	-2.1331	6.8033	-0.307	-0.4575	-0.1241	0.3111	0.3282	0.069	0.1504	-0.2148	-0.0218	0.4908	0.0834	0.0015	0.5887	-0.0437	0.3633	-25.9246	-14.7225	-52.5103
51	7.3407	1.5263	-3.6295	7.3627	-5.0319	4.5339	0.2951	-0.6654	0.6973	2.2298	-0.445	-0.2659	-1.8982	-1.1514	-0.0846	1.0498	-0.0518	0.0897	0.6917	-0.1895	0.5732	-18.2468	-5.4514	-47.0238
52	2.9483	-0.4806	-0.2864	3.6617	1.0808	1.8781	0.0628	-0.0845	-0.2553	-0.1449	-0.0251	-0.1062	0.124	0.0702	-0.0491	0.4607	-0.0578	-0.0049	0.5616	-0.0113	0.5137	-13.1017	-17.8554	-60.6694
53	5.1029	-2.3999	-2.554	1.3584	2.3193	5.7355	-0.1507	0.2189	-0.2826	-0.0374	-0.026	0.0464	0.6125	-0.9477	0.2172	0.4534	-0.0496	0.0116	0.5578	-0.0274	0.741	-17.771	-28.7184	-65.4914
54	1.5382	-0.7988	-0.3477	0.8018	-0.329	0.3766	0.2218	-0.206	0.1954	0.2737	0.0164	-0.1981	-0.0183	0.0796	-0.197	0.5128	-0.0686	-0.0725	0.598	-0.1316	0.4676	-8.3655	-17.4378	-60.4636
55	2.2611	0.264	0.045	2.1015	-1.0151	5.879	-0.412	-0.4702	-0.1682	-0.0484	0.098	-0.1915	0.0942	-1.2067	0.2414	0.6518	-0.0244	-0.082	0.8435	-0.2258	0.5209	-8.5823	-8.2404	-45.216
56	0.7104	-0.8565	-1.6877	2.7865	-0.5357	7.3077	0.1981	0.1883	0.8852	-0.8415	-0.2941	-1.105	-0.6859	-0.9799	0.4673	0.2667	-0.6578	-0.283	0.8123	-0.2594	0.8616	13.3729	10.0633	-56.125
57	3.4543	-0.543	-0.5724	3.4086	-0.5149	5.8529	0.2878	0.4774	0.7976	-0.4985	-0.1136	-0.7143	-0.7343	0.3412	-0.1847	0.8489	-0.0001	0.3034	0.6171	-0.0319	0.7534	5.3005	3.398	-89.4061
58	1.922	0.0727	-0.1439	1.7539	-0.6425	1.0928	0.1631	-0.2695	0.1368	-0.1799	-0.0042	-0.1909	-0.4218	0.0665	-0.1624	0.6354	-0.0613	0.178	0.556	-0.0944	0.701	-0.5687	-3.2684	-77.0317
59	1.011	-1.163	1.3612	5.7164	0.3265	3.4243	-0.4909	0.4194	0.5011	-0.0943	0.2919	-0.9299	-0.8859	0.5803	0.0908	0.4307	-0.1701	0.1925	0.862	-0.1125	0.8773	18.9926	-1.1886	-82.4804
60	3.9446	0.965	-1.4211	0.481	-1.1025	2.8333	-0.1315	1.1694	-0.816	-0.1342	0.5614	-0.8494	1.0327	0.0143	0.0683	0.1543	0.3176	0.3412	0.9216	-0.1534	1.8894	30.2188	-29.3736	-80.8074
61	3.253	1.3242	-0.3635	4.0259	1.1072	3.3694	-0.0947	0.3925	-0.5542	-0.3225	0.2645	-0.5734	0.5273	0.3896	-0.1212	0.5527	0.0462	0.0915	0.4704	-0.1093	0.7965	-0.7078	-41.9095	-81.4928
62	0.9813	-0.1296	0.2025	3.3906	0.3864	1.9769	-0.0697	0.1407	-0.3027	-0.3981	0.116	-0.8152	-0.1	0.5113	-0.0425	0.4159	0.0092	0.116	0.6141	-0.1096	0.6333	1.4634	-26.9972	-82.6209
63	4.6836	-4.3626	-0.4669	8.7364	0.8528	3.9957	0.8274	0.3841	-0.9476	-0.4935	-0.5016	-0.8351	-0.0714	0.8417	-0.2059	0.4241	0.0283	-0.0869	0.6993	-0.0446	0.9809	7.9977	-44.949	-70.1037
64	0.2802	0.4022	-0.5929	4.2969	1.4808	2.6141	-0.2148	-0.651	-0.149	0.7235	0.3496	-1.0232	-0.1219	0.2859	-0.4488	0.8293	0.2534	0.1517	1.3567	-0.3236	0.0468	66.5937	-3.3091	-41.1384
65	5.6054	0.3258	1.8711	4.5048	1.1473	5.8362	-0.2415	-0.4122	0.0906	0.6707	0.2888	0.2384	0.1338	0.4245	-0.0929	0.469	0.0859	0.0337	0.4646	0.0197	0.384	90.0126	-25.9331	-52.7692
66	2.9165	-0.6025	1.9874	2.4593	0.2844	2.0601	-0.0611	-0.082	0.3544	-0.001	0.1608	0.0092	-0.0441	-0.2057	-0.1057	0.4237	-0.0184	0.0457	0.5604	-0.0125	0.4167	80.5655	-17.5276	-61.2627
67	0.8174	-0.0208	0.1159	1.569	0.1739	5.6599	-0.3119	-0.2599	0.139	0.1167	-0.0953	0.1149	0.3868	0.3112	0.5448	0.4503	-0.1677	0.123	0.7933	0.1535	0.5676	76.4779	-29.6222	-45.0136

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'K' and (resid 5 through 28 )	K	5 - 28
2	X-RAY DIFFRACTION	2	chain 'K' and (resid 29 through 85 )	K	29 - 85
3	X-RAY DIFFRACTION	3	chain 'K' and (resid 86 through 192 )	K	86 - 192
4	X-RAY DIFFRACTION	4	chain 'K' and (resid 193 through 218 )	K	193 - 218
5	X-RAY DIFFRACTION	5	chain 'L' and (resid 5 through 28 )	L	5 - 28
6	X-RAY DIFFRACTION	6	chain 'L' and (resid 29 through 50 )	L	29 - 50
7	X-RAY DIFFRACTION	7	chain 'L' and (resid 51 through 106 )	L	51 - 106
8	X-RAY DIFFRACTION	8	chain 'L' and (resid 107 through 151 )	L	107 - 151
9	X-RAY DIFFRACTION	9	chain 'L' and (resid 152 through 164 )	L	152 - 164
10	X-RAY DIFFRACTION	10	chain 'L' and (resid 165 through 192 )	L	165 - 192
11	X-RAY DIFFRACTION	11	chain 'L' and (resid 193 through 219 )	L	193 - 219
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 5 through 28 )	A	5 - 28
13	X-RAY DIFFRACTION	13	chain 'A' and (resid 29 through 50 )	A	29 - 50
14	X-RAY DIFFRACTION	14	chain 'A' and (resid 51 through 65 )	A	51 - 65
15	X-RAY DIFFRACTION	15	chain 'A' and (resid 66 through 174 )	A	66 - 174
16	X-RAY DIFFRACTION	16	chain 'A' and (resid 175 through 192 )	A	175 - 192
17	X-RAY DIFFRACTION	17	chain 'A' and (resid 193 through 219 )	A	193 - 219
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 5 through 29 )	B	5 - 29
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 30 through 106 )	B	30 - 106
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 107 through 134 )	B	107 - 134
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 135 through 144 )	B	135 - 144
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 145 through 174 )	B	145 - 174
23	X-RAY DIFFRACTION	23	chain 'B' and (resid 175 through 192 )	B	175 - 192
24	X-RAY DIFFRACTION	24	chain 'B' and (resid 193 through 219 )	B	193 - 219
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 4 through 29 )	C	4 - 29
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 30 through 50 )	C	30 - 50
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 51 through 106 )	C	51 - 106
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 107 through 151 )	C	107 - 151
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 152 through 164 )	C	152 - 164
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 165 through 192 )	C	165 - 192
31	X-RAY DIFFRACTION	31	chain 'C' and (resid 193 through 219 )	C	193 - 219
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 5 through 29 )	D	5 - 29
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 30 through 106 )	D	30 - 106
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 107 through 127 )	D	107 - 127
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 128 through 151 )	D	128 - 151
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 152 through 192 )	D	152 - 192
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 193 through 219 )	D	193 - 219
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 5 through 28 )	E	5 - 28
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 29 through 106 )	E	29 - 106
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 107 through 144 )	E	107 - 144
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 145 through 174 )	E	145 - 174
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 175 through 219 )	E	175 - 219
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 5 through 29 )	F	5 - 29
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 30 through 50 )	F	30 - 50
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 51 through 106 )	F	51 - 106
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 107 through 140 )	F	107 - 140
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 141 through 157 )	F	141 - 157
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 158 through 219 )	F	158 - 219
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 1 through 28 )	G	1 - 28
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 29 through 65 )	G	29 - 65
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 66 through 77 )	G	66 - 77
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 78 through 134 )	G	78 - 134
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 135 through 156 )	G	135 - 156
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 157 through 192 )	G	157 - 192
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 193 through 219 )	G	193 - 219
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 5 through 29 )	H	5 - 29
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 30 through 85 )	H	30 - 85
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 86 through 192 )	H	86 - 192
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 193 through 218 )	H	193 - 218
60	X-RAY DIFFRACTION	60	chain 'I' and (resid 5 through 28 )	I	5 - 28
61	X-RAY DIFFRACTION	61	chain 'I' and (resid 29 through 106 )	I	29 - 106
62	X-RAY DIFFRACTION	62	chain 'I' and (resid 107 through 192 )	I	107 - 192
63	X-RAY DIFFRACTION	63	chain 'I' and (resid 193 through 219 )	I	193 - 219
64	X-RAY DIFFRACTION	64	chain 'J' and (resid 5 through 29 )	J	5 - 29
65	X-RAY DIFFRACTION	65	chain 'J' and (resid 30 through 85 )	J	30 - 85
66	X-RAY DIFFRACTION	66	chain 'J' and (resid 86 through 192 )	J	86 - 192
67	X-RAY DIFFRACTION	67	chain 'J' and (resid 193 through 219 )	J	193 - 219

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