PDB-7w2d: The closed conformation of the sigma-1 receptor from Xenopus laev...

ID or keywords:

Entry

Database: PDB / ID: 7w2d

Title

The closed conformation of the sigma-1 receptor from Xenopus laevis complexed with S1RA

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: 3.471 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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PDBx/mmCIF format	7w2d.cif.gz	1022.8 KB	Display	PDBx/mmCIF format
PDB format	pdb7w2d.ent.gz	867.7 KB	Display	PDB format
PDBx/mmJSON format	7w2d.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/w2/7w2d ftp://data.pdbj.org/pub/pdb/validation_reports/w2/7w2d	HTTPS FTP

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Related structure data

Related structure data	7w2bC 7w2cC 7w2eC 7w2fC 7w2gC 7w2hC 5hk1S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#107 - Nov 2008 Mechanosensitive Channels similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1)

Deposited unit

A: Sigma non-opioid intracellular receptor 1

C: Sigma non-opioid intracellular receptor 1

E: Sigma non-opioid intracellular receptor 1

B: Sigma non-opioid intracellular receptor 1

D: 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

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

1

A: Sigma non-opioid intracellular receptor 1

C: Sigma non-opioid intracellular receptor 1

E: Sigma non-opioid intracellular receptor 1

hetero molecules

defined by author&software
77.6 kDa, 3 polymers

2

B: Sigma non-opioid intracellular receptor 1

D: Sigma non-opioid intracellular receptor 1

F: Sigma non-opioid intracellular receptor 1

hetero molecules

defined by author&software
77.6 kDa, 3 polymers

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
77.6 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
77.6 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	86.299, 147.888, 171.395
Angle α, β, γ (deg.)	90.000, 91.670, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	(chain A and (resid 5 through 19 or resid 31 through 501))
2	1	(chain B and (resid 5 through 19 or resid 31 through 501))
3	1	(chain C and (resid 5 through 19 or resid 31 through 501))
4	1	(chain D and (resid 5 through 19 or resid 31 through 501))
5	1	(chain E and (resid 5 through 19 or resid 31 through 501))
6	1	(chain F and (resid 5 through 19 or resid 31 through 501))
7	1	(chain G and resid 5 through 501)
8	1	(chain H and (resid 5 through 19 or resid 31 through 501))
9	1	(chain I and (resid 5 through 19 or resid 31 through 501))
10	1	(chain J and (resid 5 through 19 or resid 31 through 501))
11	1	(chain K and (resid 5 through 19 or resid 31 through 501))
12	1	(chain L and (resid 5 through 19 or resid 31 through 501))

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID	Auth seq-ID
1	1	1	(chain A and (resid 5 through 19 or resid 31 through 501))	A	5 - 19
1	2	1	(chain A and (resid 5 through 19 or resid 31 through 501))	A	31 - 501
2	1	1	(chain B and (resid 5 through 19 or resid 31 through 501))	B	5 - 19
2	2	1	(chain B and (resid 5 through 19 or resid 31 through 501))	B	31 - 501
3	1	1	(chain C and (resid 5 through 19 or resid 31 through 501))	C	5 - 19
3	2	1	(chain C and (resid 5 through 19 or resid 31 through 501))	C	31 - 501
4	1	1	(chain D and (resid 5 through 19 or resid 31 through 501))	D	5 - 19
4	2	1	(chain D and (resid 5 through 19 or resid 31 through 501))	D	31 - 501
5	1	1	(chain E and (resid 5 through 19 or resid 31 through 501))	E	5 - 19
5	2	1	(chain E and (resid 5 through 19 or resid 31 through 501))	E	31 - 501
6	1	1	(chain F and (resid 5 through 19 or resid 31 through 501))	F	5 - 19
6	2	1	(chain F and (resid 5 through 19 or resid 31 through 501))	F	31 - 501
7	1	1	(chain G and resid 5 through 501)	G	5 - 501
8	1	1	(chain H and (resid 5 through 19 or resid 31 through 501))	H	5 - 19
8	2	1	(chain H and (resid 5 through 19 or resid 31 through 501))	H	31 - 501
9	1	1	(chain I and (resid 5 through 19 or resid 31 through 501))	I	5 - 19
9	2	1	(chain I and (resid 5 through 19 or resid 31 through 501))	I	31 - 501
10	1	1	(chain J and (resid 5 through 19 or resid 31 through 501))	J	5 - 19
10	2	1	(chain J and (resid 5 through 19 or resid 31 through 501))	J	31 - 501
11	1	1	(chain K and (resid 5 through 19 or resid 31 through 501))	K	5 - 19
11	2	1	(chain K and (resid 5 through 19 or resid 31 through 501))	K	31 - 501
12	1	1	(chain L and (resid 5 through 19 or resid 31 through 501))	L	5 - 19
12	2	1	(chain L and (resid 5 through 19 or resid 31 through 501))	L	31 - 501

#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-AU / GOLD ION Mass: 196.967 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Au
#3: Chemical	ChemComp-88E / 4-[2-(5-methyl-1-naphthalen-2-yl-pyrazol-3-yl)oxyethyl]morpholine / S1RA / E-52862 Mass: 337.416 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₂₀H₂₃N₃O₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: antagonist*YM
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: 3.63 Å³/Da / Density % sol: 66.08 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 5.2 Details: 0.1M NaCl, 0.1M Na+-citrate pH 5.2, 26% PEG 400, 10mM KAu(CN)2, 0.4mM S1RA soaking

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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: May 8, 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: 3.471→48.269 Å / Num. obs: 53754 / % possible obs: 96.5 % / Redundancy: 3.4 % / B_iso Wilson estimate: 100.23 Å² / CC_1/2: 0.988 / R_merge(I) obs: 0.147 / R_pim(I) all: 0.094 / R_rim(I) all: 0.175 / Net I/σ(I): 6.7 / Num. measured all: 184286

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
3.471-3.53	3.3	0.786	9085	2755	0.652	0.513	0.942	1.7	99.9
9.399-48.269	3.1	0.072	8546	2783	0.986	0.049	0.087	16.1	97

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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: 3.471→48.269 Å / SU ML: 0.44 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 27.93 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2665	2702	5.04 %
R_work	0.2394	50957	-
obs	0.2407	53659	96.32 %

Solvent computation

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

Displacement parameters

B_iso max: 204.42 Å² / B_iso mean: 104.5118 Å² / B_iso min: 55.62 Å²

Refinement step

Cycle: final / Resolution: 3.471→48.269 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20269	0	324	0	20593
B_iso mean	-	-	92.28	-	-
Num. residues	-	-	-	-	2565

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	11558	X-RAY DIFFRACTION	7.044	TORSIONAL
1	2	B	11558	X-RAY DIFFRACTION	7.044	TORSIONAL
1	3	C	11558	X-RAY DIFFRACTION	7.044	TORSIONAL
1	4	D	11558	X-RAY DIFFRACTION	7.044	TORSIONAL
1	5	E	11558	X-RAY DIFFRACTION	7.044	TORSIONAL
1	6	F	11558	X-RAY DIFFRACTION	7.044	TORSIONAL
1	7	G	11558	X-RAY DIFFRACTION	7.044	TORSIONAL
1	8	H	11558	X-RAY DIFFRACTION	7.044	TORSIONAL
1	9	I	11558	X-RAY DIFFRACTION	7.044	TORSIONAL
1	10	J	11558	X-RAY DIFFRACTION	7.044	TORSIONAL
1	11	K	11558	X-RAY DIFFRACTION	7.044	TORSIONAL
1	12	L	11558	X-RAY DIFFRACTION	7.044	TORSIONAL

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 (%)
3.471-3.5337	0.3388	145	0.3064	2760	100
3.5337-3.6017	0.2863	142	0.3011	2778	100
3.6017-3.6751	0.3042	130	0.2831	2191	81
3.6751-3.755	0.316	150	0.2769	2783	100
3.755-3.8423	0.3435	127	0.2692	2762	100
3.8423-3.9384	0.3084	70	0.2698	1669	59
3.9384-4.0448	0.2835	159	0.2539	2734	100
4.0448-4.1638	0.2352	145	0.2329	2761	100
4.1638-4.2981	0.2443	155	0.2253	2796	100
4.2981-4.4516	0.2455	145	0.2079	2748	100
4.4516-4.6297	0.222	113	0.2117	2823	100
4.6297-4.8402	0.2672	148	0.2086	2743	100
4.8402-5.0952	0.2515	128	0.2266	2827	100
5.0952-5.414	0.2559	174	0.2449	2761	100
5.414-5.8314	0.3077	177	0.2763	2727	100
5.8314-6.417	0.2732	176	0.2454	2758	100
6.417-7.3427	0.2581	134	0.2363	2807	100
7.3427-9.2404	0.2314	138	0.1951	2809	99
9.2404-48.269	0.2628	146	0.2502	2720	95

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	1.186	-1.2935	0.7144	2.215	-0.1603	0.679	-0.0328	-0.7368	-0.1027	0.5715	0.0025	-1.0354	0.2101	-0.0204	0.1531	0.5066	-0.2796	0.2607	0.6914	0.0286	0.6183	-28.9449	-48.28	15.3697
2	6.19	-0.3079	1.5777	3.9986	0.8955	4.9846	0.1357	-2.1437	-0.4754	0.8628	0.0346	0.2585	-0.1601	-0.2654	-0.1562	0.7518	0.0412	0.0511	1.0658	0.0668	0.9009	-11.7416	-48.2175	45.6098
3	4.095	1.717	-0.0069	7.2097	-0.1386	4.0243	0.6609	-0.9103	0.1683	0.5284	-0.917	-0.5777	-0.5034	1.4845	-0.0106	0.8864	-0.129	-0.0108	0.8875	0.2146	0.8544	-1.7866	-52.5656	46.4837
4	2.2495	1.0613	0.3281	3.5572	-0.755	2.1484	0.4649	-0.0563	-0.2244	0.6388	-0.8352	0.0708	0.2193	0.4529	0.2937	0.4947	0.0915	0.0439	0.6184	-0.03	0.8462	-3.7787	-49.98	33.8267
5	3.2516	-0.3197	0.9158	1.4174	-0.3101	2.5068	0.6367	-0.103	-2.169	-0.0423	0.1587	0.2603	0.2207	-0.1592	-0.8426	0.7887	0.0154	-0.0344	0.6493	0.0959	1.3311	-8.5453	-35.9329	29.6825
6	1.3966	-0.3658	0.3277	1.527	-1.1257	1.9776	0.4224	-0.2039	0.1581	0.7035	-0.7006	0.2329	-0.2995	-0.0653	0.1038	0.5018	0.0308	0.1523	0.8046	-0.1258	1.0152	-10.3862	-31.5103	39.1714
7	2.1615	0.5099	-0.6313	0.169	-0.4609	3.0955	-0.4649	-0.4406	0.2074	0.3064	-0.0593	-0.0075	0.0019	-0.1951	0.5045	0.6028	0.0652	-0.0304	0.7356	-0.1218	0.7006	-8.1432	-39.8725	31.2867
8	4.1152	0.4505	1.0924	4.3033	0.5092	3.6209	0.0688	-0.2901	-1.2161	0.1138	-0.3088	-0.725	1.0668	0.2119	0.1918	0.6772	0.0927	-0.0042	0.5476	-0.0856	0.8089	-5.4618	-57.9334	27.5468
9	1.631	1.3716	0.1677	1.2894	-0.3104	1.0319	0.2	1.534	-1.9798	0.2616	0.8175	-1.1231	-0.437	0.6382	-0.7171	1.3308	0.1086	-0.1077	1.1167	-0.2822	1.8406	10.1944	-54.1989	0.77
10	5.2607	2.0772	0.9841	3.8816	-0.1025	3.2984	-0.0266	0.1824	-0.1259	-0.1626	-0.1241	-0.4231	0.1118	0.2776	0.1557	0.7344	0.0614	-0.0338	0.7135	0.0736	0.9701	22.505	-28.3133	16.5271
11	2.0404	0.3897	-0.6733	2.4667	-1.0046	1.2311	-0.2876	-0.5324	-0.1031	0.3104	0.1459	-0.2101	0.2071	0.3067	0.0896	0.7068	0.1563	-0.001	0.727	-0.0281	0.9465	16.9895	-36.2591	29.5005
12	0.841	0.7051	0.3183	2.7038	1.3476	2.5146	-0.5206	-0.0863	0.0388	-0.2806	0.2904	0.0176	-0.2728	0.3381	0.2424	0.6996	-0.0185	-0.0369	0.8239	0.0141	0.6711	14.23	-30.5497	11.3409
13	0.1696	-0.6336	-0.5916	3.6918	3.5531	3.3378	0.1754	0.0823	-0.261	-0.1457	-1.0882	0.6182	0.8338	0.7366	0.638	2.6703	0.2375	-0.487	1.4035	0.1289	1.3019	-9.8387	-20.5294	-8.4477
14	2.5893	0.7308	-0.974	3.4399	-0.1053	3.1747	-0.2374	0.2115	0.9242	0.2451	0.5375	-0.0968	-0.646	-0.7048	-0.0677	0.8861	0.1139	-0.0732	0.9035	0.0214	1.4233	-17.5369	-7.826	23.4062
15	2.0395	-0.4349	1.2076	1.7327	-0.1834	1.4066	-0.1513	0.3359	0.1695	0.0565	0.1097	0.1126	-0.148	0.0282	0.0168	0.6792	0.1131	-0.0628	0.6789	-0.0612	0.8773	-9.0657	-16.6174	19.3024
16	4.1332	3.0949	4.324	2.2695	3.0666	4.6739	-1.6544	1.104	0.5178	-0.0376	-0.6526	1.5999	0.723	1.5357	0.843	0.5167	0.21	0.1218	0.6837	0.011	0.8286	64.5516	-49.4761	60.859
17	6.7613	-1.9468	2.6066	4.2957	-1.1424	4.0384	0.5613	0.8181	-0.5298	-0.4764	-0.5868	-0.6843	-0.1044	0.9224	-0.1451	0.7735	-0.0248	-0.02	0.6494	0.0067	0.8457	46.159	-48.2943	31.3121
18	5.4523	-2.9505	1.5885	7.3072	-1.35	4.9463	-0.5956	0.4296	-0.0284	-0.8933	0.2906	-0.2617	-0.9063	-0.7762	0.2198	0.6714	-0.0931	0.1185	0.7995	-0.2389	0.95	36.2793	-52.9196	30.7541
19	3.8318	0.8626	1.5426	1.5006	0.7349	2.7429	0.1944	-0.5823	-0.4553	0.086	-0.4922	-0.0154	0.4947	-0.4308	0.2316	0.5877	0.0082	0.0214	0.6613	0.0543	0.7427	38.9897	-51.0092	43.3599
20	1.2353	-0.0721	0.6651	2.3853	1.7645	3.4843	0.2998	0.1292	-0.3413	-0.1106	-0.1151	0.3081	0.0228	-0.0059	-0.1225	0.5739	0.0242	0.0919	0.6924	0.0592	0.7837	44.2927	-33.598	41.5775
21	0.96	1.3927	-0.0457	3.4218	0.4603	3.1096	-0.6628	0.36	0.1348	0.2273	0.3042	0.5216	-1.298	0.227	0.3376	0.7049	0.0194	-0.1021	0.7509	0.0539	0.5937	44.091	-38.6483	39.851
22	1.4464	0.3472	-0.1537	3.2942	0.7371	1.9838	-0.0969	-0.2337	-0.2253	-0.3781	-0.0586	0.1703	0.0155	-0.1334	0.1403	0.7285	-0.0041	-0.0488	0.7012	0.2026	0.7115	41.4193	-53.1476	52.0172
23	3.9276	-3.4301	0.3787	3.0244	0.4076	3.514	1.0209	-2.9052	-2.4423	1.3081	-0.1446	1.6305	-0.3713	0.4322	-0.2186	1.163	-0.044	0.032	2.2026	0.5414	1.6722	27.4791	-57.4186	77.4376
24	3.8482	2.3574	0.5591	3.6831	0.8037	2.88	0.1827	-0.3359	-0.3368	0.1908	-0.5462	0.4003	-0.115	-0.4474	0.3169	0.5538	0.0946	-0.0018	0.8214	-0.1934	0.7742	13.235	-31.4551	63.602
25	3.7505	0.1502	0.82	2.9788	-0.1903	1.1922	-0.0651	-0.2087	-0.9608	-0.566	-0.0985	0.5434	0.0821	-0.1019	0.1518	0.6766	0.0186	-0.0658	0.7845	-0.0903	0.9637	18.2005	-38.4906	49.8597
26	2.0621	-0.3884	1.2103	1.1141	-0.7693	2.3263	0.058	-0.4143	0.0033	-0.0419	-0.2916	0.3744	-0.2361	-1.2383	0.2381	0.6596	0.0637	0.0233	0.9805	-0.0744	0.6652	21.8324	-33.5896	68.0874
27	1.9823	1.0873	-0.6902	2.0137	-1.83	2.0449	0.5697	-0.2322	-0.6661	1.3181	0.2026	-0.9907	1.0262	-1.304	-0.9794	2.4739	0.0319	-0.3174	1.3675	0.0803	1.0995	46.7884	-23.6111	86.8155
28	3.5388	1.093	-0.5058	3.6457	-0.1939	3.6526	0.0853	-0.2437	-0.0055	0.1193	0.0092	-0.4427	-0.0931	0.4065	-0.0239	0.6323	-0.0074	0.1918	0.5473	-0.0011	0.6672	51.0579	-11.0991	56.1024
29	2.4087	1.1973	-0.3558	3.582	-0.3308	1.446	0.0535	-0.3047	0.1526	-0.0565	-0.1469	0.7307	-1.0278	-0.6464	0.1776	0.7982	0.1628	-0.0376	0.795	-0.0311	0.6671	35.8846	-15.3399	57.2678
30	2.501	0.026	-0.3766	1.2648	-0.2127	5.3191	-0.0267	0.3689	-0.0455	0.1064	-0.0288	0.0447	-0.6119	0.3004	0.1407	0.5712	0.021	-0.078	0.6905	0.1577	0.6711	54.0531	-23.5322	63.3793
31	2.4146	-1.7393	0.6411	2.7469	-0.3653	2.969	1.5393	-0.8871	-1.7961	0.7221	-0.8843	-0.2479	0.2782	0.0541	-0.2987	1.0915	-0.3899	0.1124	0.7832	0.2985	1.0104	32.9024	38.2817	0.0311
32	3.0408	-1.2939	-0.2437	1.5253	1.4324	1.803	0.3592	-0.0009	0.5187	-0.2072	-0.295	-0.2789	-0.4194	0.1677	-0.0805	1.4732	-0.4733	-0.1403	0.9991	0.0772	0.9415	36.3584	36.8975	33.1282
33	-0.0545	-0.7367	-0.1552	3.3784	0.4035	-0.0427	-0.0138	0.1138	-0.2881	-0.0451	0.0386	0.0348	-0.3549	0.1589	-0.0593	1.2407	-0.2742	-0.1167	0.8613	0.2032	0.8449	33.0695	29.5748	23.9341
34	1.4143	0.9835	0.3183	0.795	-0.0485	0.3646	0.509	0.7124	0.151	1.9236	-0.2771	0.4119	-3.3298	-1.7953	0.0138	2.1724	0.5345	0.1385	1.5334	-0.0344	1.7963	-2.3444	43.6427	15.5418
35	4.262	0.0268	-2.1205	2.9393	1.3512	3.8567	0.3769	-0.4085	0.0303	-0.2249	-0.4343	0.2256	-0.4339	-0.2978	0.2185	1.0259	-0.1139	-0.0546	0.9582	-0.131	0.7445	-0.442	17.764	34.9484
36	0.7845	-0.7392	0.2185	1.6944	-0.5202	2.3344	-0.0227	0.0114	0.4305	0.3814	-0.2488	-0.0819	-0.6287	-0.0949	0.2206	1.1404	-0.0081	-0.0914	0.7547	0.0367	0.8305	6.0813	21.8013	30.9745
37	1.0421	-0.6762	0.1218	0.4865	-0.3958	1.1037	-0.2635	0.5299	0.5648	-1.1845	-0.0571	-0.975	-1.0487	0.9956	0.1275	1.5624	-0.2245	-0.4065	0.9847	0.1374	1.7961	3.5447	8.7993	-5.2827
38	2.814	-0.5541	-1.4268	4.0774	1.6196	2.9112	-0.0795	0.3578	-0.3282	-0.2508	-0.0769	0.0766	0.2136	-0.3122	0.1824	0.7415	-0.0397	0.0117	0.9453	0.0704	1.1485	31.361	-4.5049	10.9322
39	1.0782	-0.8456	-1.8827	2.871	1.2245	3.8416	0.4443	0.3708	0.1649	0.2992	-0.4765	-0.5039	0.2282	-0.9232	-0.0578	0.8071	-0.0204	-0.0253	0.9408	0.0137	0.7988	23.7055	5.1861	13.5057
40	1.5248	0.6762	0.8599	2.7114	0.2309	1.5431	0.2771	0.1765	-0.2035	-0.0794	-0.0981	0.1027	-0.1745	-0.3121	-0.0825	0.7061	-0.0307	-0.0886	0.7421	0.1382	0.6132	22.2912	4.6241	14.0485
41	6.6769	0.2193	0.0148	6.1016	0.2164	5.3925	1.6955	1.0447	1.688	-0.7248	-1.751	-0.6054	-0.3379	-0.1804	0.1001	1.2222	0.0049	0.1286	1.3069	0.1989	0.9167	17.1579	35.4725	101.2024
42	2.4356	-0.9075	-2.0794	6.3259	4.2323	3.6181	1.2054	1.4479	-0.9455	-2.0593	-1.5542	2.1443	-1.1194	-0.4938	-0.6182	1.4582	0.7028	0.0188	1.5694	0.0081	1.2891	-1.5955	35.614	71.033
43	1.9432	0.3659	-0.3277	3.4518	0.5561	6.7413	-0.3887	-1.0369	1.0065	0.4309	1.3672	0.002	0.7933	-1.0247	-1.0592	1.5182	0.7707	-0.3373	2.0052	-0.2081	1.0808	2.6944	38.4806	57.4226
44	2.6243	0.8249	0.4454	2.2152	0.9556	1.7588	-0.3443	-0.4206	0.2222	-0.4442	-0.087	0.4495	-0.6691	-0.6794	0.5687	1.3482	0.489	-0.037	1.3017	-0.1514	0.9028	11.3638	32.9299	68.4207
45	2.8464	0.4036	0.8399	1.8488	-0.0697	3.3936	0.1337	-0.2893	-0.4231	-0.5671	0.1355	0.0432	-0.4052	-0.8793	-0.3407	0.8296	0.2246	0.1658	1.5894	-0.2533	1.0594	3.1256	17.4973	69.0003
46	2.2559	-0.8926	-0.2257	1.298	1.176	5.5522	-0.2251	0.0454	0.2298	-0.4586	-0.3381	0.4814	-0.0783	-1.9216	0.4587	1.1884	0.3636	-0.2386	1.4661	-0.2798	0.8981	10.5673	25.9637	72.1467
47	1.4823	-1.3398	-0.3567	3.5717	0.2215	2.1766	-0.1151	0.4117	-0.1321	-0.8781	-0.2817	0.3602	-0.5361	-0.5471	0.2567	1.3998	0.2078	-0.0912	1.2221	-0.4368	0.8819	14.9921	44.1376	72.124
48	2.4404	-1.0021	0.6839	0.3987	-0.2996	0.2629	-0.2303	-0.5017	-0.9013	-0.8527	-0.2216	-1.1666	-0.8378	0.2801	0.4813	2.9109	-1.0999	0.332	1.2229	-0.1237	1.317	46.224	40.6437	77.0437
49	6.3801	-0.2279	-1.5259	4.3627	0.5884	5.011	0.0981	0.4023	0.2246	-0.2001	-0.0968	-0.2526	-0.6805	-0.0629	0.0278	0.9994	0.1047	0.0394	0.6083	-0.0101	0.5889	41.6046	14.7336	57.8273
50	3.1603	-0.0578	-2.2892	2.0811	-0.2765	2.4879	0.344	0.1464	0.2424	-0.1013	-0.0244	-0.2559	-0.0735	-0.4073	-0.2985	1.3945	0.1273	0.073	0.6845	-0.0481	0.7313	27.911	22.4993	53.8158
51	1.414	1.0667	1.0321	1.1863	0.7833	1.9228	-0.1113	0.1505	0.04	0.0628	0.2166	-0.1207	-0.0271	-0.1806	-0.1369	0.9598	0.0397	0.0331	0.6812	-0.1088	0.6474	40.3393	16.9985	67.4936
52	4.8353	3.906	0.4057	3.8704	2.003	3.5433	1.5176	1.2669	0.0538	1.3779	-1.7536	-0.042	0.1334	-0.5974	0.1351	1.7382	0.2115	-0.5844	0.9921	0.2617	2.55	40.5179	7.1633	98.7649
53	2.1636	0.7594	-1.6937	3.5319	-0.6948	2.0118	-0.5395	-0.0234	-0.5371	0.0628	0.1745	0.5301	0.5156	-1.1787	0.3545	1.2036	-0.2629	0.3248	1.5942	-0.1773	1.0333	11.5707	-4.4874	84.3861
54	0.6172	0.2474	0.0375	1.649	0.8243	4.215	0.0905	-0.2486	-0.0472	0.5376	-0.0458	0.0455	0.5489	-0.5712	0.1113	1.1225	-0.1203	0.1161	1.2928	-0.0742	0.7409	20.0808	2.781	80.4349

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 3 through 29 )	A	3 - 29
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 30 through 50 )	A	30 - 50
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 51 through 65 )	A	51 - 65
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 66 through 106 )	A	66 - 106
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 107 through 118 )	A	107 - 118
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 119 through 144 )	A	119 - 144
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 145 through 192 )	A	145 - 192
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 193 through 217 )	A	193 - 217
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 2 through 27 )	C	2 - 27
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 28 through 118 )	C	28 - 118
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 119 through 156 )	C	119 - 156
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 157 through 217 )	C	157 - 217
13	X-RAY DIFFRACTION	13	chain 'E' and (resid 3 through 27 )	E	3 - 27
14	X-RAY DIFFRACTION	14	chain 'E' and (resid 28 through 85 )	E	28 - 85
15	X-RAY DIFFRACTION	15	chain 'E' and (resid 86 through 217 )	E	86 - 217
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 3 through 29 )	B	3 - 29
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 30 through 50 )	B	30 - 50
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 51 through 65 )	B	51 - 65
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 66 through 106 )	B	66 - 106
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 107 through 144 )	B	107 - 144
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 145 through 173 )	B	145 - 173
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 174 through 217 )	B	174 - 217
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 2 through 27 )	D	2 - 27
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 28 through 118 )	D	28 - 118
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 119 through 156 )	D	119 - 156
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 157 through 217 )	D	157 - 217
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 3 through 27 )	F	3 - 27
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 28 through 106 )	F	28 - 106
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 107 through 173 )	F	107 - 173
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 174 through 217 )	F	174 - 217
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 3 through 35 )	G	3 - 35
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 36 through 95 )	G	36 - 95
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 96 through 217 )	G	96 - 217
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 3 through 27 )	H	3 - 27
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 28 through 118 )	H	28 - 118
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 119 through 217 )	H	119 - 217
37	X-RAY DIFFRACTION	37	chain 'I' and (resid 3 through 29 )	I	3 - 29
38	X-RAY DIFFRACTION	38	chain 'I' and (resid 30 through 85 )	I	30 - 85
39	X-RAY DIFFRACTION	39	chain 'I' and (resid 86 through 118 )	I	86 - 118
40	X-RAY DIFFRACTION	40	chain 'I' and (resid 119 through 217 )	I	119 - 217
41	X-RAY DIFFRACTION	41	chain 'J' and (resid 5 through 18 )	J	5 - 18
42	X-RAY DIFFRACTION	42	chain 'J' and (resid 19 through 50 )	J	19 - 50
43	X-RAY DIFFRACTION	43	chain 'J' and (resid 51 through 65 )	J	51 - 65
44	X-RAY DIFFRACTION	44	chain 'J' and (resid 66 through 118 )	J	66 - 118
45	X-RAY DIFFRACTION	45	chain 'J' and (resid 119 through 144 )	J	119 - 144
46	X-RAY DIFFRACTION	46	chain 'J' and (resid 145 through 192 )	J	145 - 192
47	X-RAY DIFFRACTION	47	chain 'J' and (resid 193 through 217 )	J	193 - 217
48	X-RAY DIFFRACTION	48	chain 'K' and (resid 2 through 27 )	K	2 - 27
49	X-RAY DIFFRACTION	49	chain 'K' and (resid 28 through 118 )	K	28 - 118
50	X-RAY DIFFRACTION	50	chain 'K' and (resid 119 through 156 )	K	119 - 156
51	X-RAY DIFFRACTION	51	chain 'K' and (resid 157 through 217 )	K	157 - 217
52	X-RAY DIFFRACTION	52	chain 'L' and (resid 3 through 27 )	L	3 - 27
53	X-RAY DIFFRACTION	53	chain 'L' and (resid 28 through 95 )	L	28 - 95
54	X-RAY DIFFRACTION	54	chain 'L' and (resid 96 through 217 )	L	96 - 217

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