PDB-7w2b: The closed conformation of the sigma-1 receptor from Xenopus laevis

ID or keywords:

Entry

Database: PDB / ID: 7w2b

Title

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

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: 3.203 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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Validation report

Summary document	7w2b_validation.pdf.gz	2 MB	Display	wwPDB validaton report
Full document	7w2b_full_validation.pdf.gz	2 MB	Display
Data in XML	7w2b_validation.xml.gz	86.5 KB	Display
Data in CIF	7w2b_validation.cif.gz	110.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/w2/7w2b ftp://data.pdbj.org/pub/pdb/validation_reports/w2/7w2b	HTTPS FTP

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Related structure data

Related structure data	7w2cC 7w2dC 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

D: Sigma non-opioid intracellular receptor 1

F: Sigma non-opioid intracellular receptor 1

B: 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

309 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
77.4 kDa, 3 polymers

2

D: Sigma non-opioid intracellular receptor 1

F: Sigma non-opioid intracellular receptor 1

B: Sigma non-opioid intracellular receptor 1

hetero molecules

defined by author
77.4 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
77.1 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
76.8 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	86.718, 148.450, 172.137
Angle α, β, γ (deg.)	90.000, 92.440, 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 3 through 22 or resid 30 through 216 or resid 302))
2	1	(chain B and (resid 3 through 22 or resid 30 through 216 or resid 302))
3	1	(chain C and (resid 3 through 22 or resid 30 through 216 or resid 302))
4	1	(chain D and (resid 3 through 22 or resid 30 through 216 or resid 302))
5	1	(chain E and (resid 3 through 22 or resid 30 through 216 or resid 302))
6	1	(chain F and (resid 3 through 22 or resid 30 through 216 or resid 302))
7	1	(chain G and (resid 3 through 22 or resid 30 through 216 or resid 302))
8	1	(chain H and (resid 3 through 22 or resid 30 through 216 or resid 302))
9	1	(chain I and (resid 3 through 22 or resid 30 through 216 or resid 302))
10	1	(chain J and (resid 3 through 216 or resid 302))
11	1	(chain K and (resid 3 through 22 or resid 30 through 301))
12	1	(chain L and (resid 3 through 22 or resid 30 through 216 or resid 302))

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID	Auth seq-ID
1	1	1	(chain A and (resid 3 through 22 or resid 30 through 216 or resid 302))	A	3 - 22
1	2	1	(chain A and (resid 3 through 22 or resid 30 through 216 or resid 302))	A	30 - 216
1	3	1	(chain A and (resid 3 through 22 or resid 30 through 216 or resid 302))	A	302
2	1	1	(chain B and (resid 3 through 22 or resid 30 through 216 or resid 302))	B	3 - 22
2	2	1	(chain B and (resid 3 through 22 or resid 30 through 216 or resid 302))	B	30 - 216
2	3	1	(chain B and (resid 3 through 22 or resid 30 through 216 or resid 302))	B	302
3	1	1	(chain C and (resid 3 through 22 or resid 30 through 216 or resid 302))	C	3 - 22
3	2	1	(chain C and (resid 3 through 22 or resid 30 through 216 or resid 302))	C	30 - 216
3	3	1	(chain C and (resid 3 through 22 or resid 30 through 216 or resid 302))	C	302
4	1	1	(chain D and (resid 3 through 22 or resid 30 through 216 or resid 302))	D	3 - 22
4	2	1	(chain D and (resid 3 through 22 or resid 30 through 216 or resid 302))	D	30 - 216
4	3	1	(chain D and (resid 3 through 22 or resid 30 through 216 or resid 302))	D	302
5	1	1	(chain E and (resid 3 through 22 or resid 30 through 216 or resid 302))	E	3 - 22
5	2	1	(chain E and (resid 3 through 22 or resid 30 through 216 or resid 302))	E	30 - 216
5	3	1	(chain E and (resid 3 through 22 or resid 30 through 216 or resid 302))	E	302
6	1	1	(chain F and (resid 3 through 22 or resid 30 through 216 or resid 302))	F	3 - 22
6	2	1	(chain F and (resid 3 through 22 or resid 30 through 216 or resid 302))	F	30 - 216
6	3	1	(chain F and (resid 3 through 22 or resid 30 through 216 or resid 302))	F	302
7	1	1	(chain G and (resid 3 through 22 or resid 30 through 216 or resid 302))	G	3 - 22
7	2	1	(chain G and (resid 3 through 22 or resid 30 through 216 or resid 302))	G	30 - 216
7	3	1	(chain G and (resid 3 through 22 or resid 30 through 216 or resid 302))	G	302
8	1	1	(chain H and (resid 3 through 22 or resid 30 through 216 or resid 302))	H	3 - 22
8	2	1	(chain H and (resid 3 through 22 or resid 30 through 216 or resid 302))	H	30 - 216
8	3	1	(chain H and (resid 3 through 22 or resid 30 through 216 or resid 302))	H	302
9	1	1	(chain I and (resid 3 through 22 or resid 30 through 216 or resid 302))	I	3 - 22
9	2	1	(chain I and (resid 3 through 22 or resid 30 through 216 or resid 302))	I	30 - 216
9	3	1	(chain I and (resid 3 through 22 or resid 30 through 216 or resid 302))	I	302
10	1	1	(chain J and (resid 3 through 216 or resid 302))	J	0
11	1	1	(chain K and (resid 3 through 22 or resid 30 through 301))	K	3 - 22
11	2	1	(chain K and (resid 3 through 22 or resid 30 through 301))	K	30 - 301
12	1	1	(chain L and (resid 3 through 22 or resid 30 through 216 or resid 302))	L	3 - 22
12	2	1	(chain L and (resid 3 through 22 or resid 30 through 216 or resid 302))	L	30 - 216
12	3	1	(chain L and (resid 3 through 22 or resid 30 through 216 or resid 302))	L	302

#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: Sugar

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

Type: D-saccharide / Mass: 292.369 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₁₄H₂₈O₆ / Comment: detergent*YM

Has ligand of interest

N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.67 Å³/Da / Density % sol: 66.5 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 5.1 Details: 0.1M NaCl, 0.1M Na+-citrate pH 5.1, 26% PEG 400, 10mM KAu(CN)2

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

SSRF

/ Beamline: BL19U1 / Wavelength: 0.97929 Å

Detector

Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jul 6, 2019

Radiation

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

Radiation wavelength

Wavelength: 0.97929 Å / Relative weight: 1

Reflection

Resolution: 3.203→48.773 Å / Num. obs: 70446 / % possible obs: 98.3 % / Redundancy: 6.9 % / B_iso Wilson estimate: 86.94 Å² / CC_1/2: 0.996 / R_merge(I) obs: 0.137 / R_pim(I) all: 0.056 / R_rim(I) all: 0.148 / Net I/σ(I): 12.2 / Num. measured all: 484523

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
3.203-3.258	7.2	1.129	25503	3533	0.735	0.45	1.216	2	100
8.678-48.773	6.2	0.06	22597	3663	0.997	0.025	0.065	31.8	99.6

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
XDS	BUILT 20190315	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: 3.203→46.9 Å / SU ML: 0.44 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 27.85 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2691	3481	4.95 %
R_work	0.2409	66824	-
obs	0.2423	70305	98.09 %

Solvent computation

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

Displacement parameters

B_iso max: 171.92 Å² / B_iso mean: 85.7256 Å² / B_iso min: 41.24 Å²

Refinement step

Cycle: final / Resolution: 3.203→46.9 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20469	0	204	0	20673
B_iso mean	-	-	75.06	-	-
Num. residues	-	-	-	-	2590

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	11649	X-RAY DIFFRACTION	8.009	TORSIONAL
1	2	B	11649	X-RAY DIFFRACTION	8.009	TORSIONAL
1	3	C	11649	X-RAY DIFFRACTION	8.009	TORSIONAL
1	4	D	11649	X-RAY DIFFRACTION	8.009	TORSIONAL
1	5	E	11649	X-RAY DIFFRACTION	8.009	TORSIONAL
1	6	F	11649	X-RAY DIFFRACTION	8.009	TORSIONAL
1	7	G	11649	X-RAY DIFFRACTION	8.009	TORSIONAL
1	8	H	11649	X-RAY DIFFRACTION	8.009	TORSIONAL
1	9	I	11649	X-RAY DIFFRACTION	8.009	TORSIONAL
1	10	J	11649	X-RAY DIFFRACTION	8.009	TORSIONAL
1	11	K	11649	X-RAY DIFFRACTION	8.009	TORSIONAL
1	12	L	11649	X-RAY DIFFRACTION	8.009	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 (%)
3.203-3.2465	0.376	136	0.328	2687	100
3.2465-3.2929	0.3533	163	0.3183	2687	100
3.2929-3.342	0.3014	151	0.3001	2716	100
3.342-3.3942	0.3397	127	0.2965	2697	100
3.3942-3.4498	0.3296	82	0.3251	1596	58
3.4498-3.5093	0.3492	127	0.2923	2733	100
3.5093-3.5731	0.2961	152	0.2911	2679	100
3.5731-3.6418	0.3047	136	0.2632	2711	100
3.6418-3.7161	0.2686	157	0.2534	2676	100
3.7161-3.7969	0.253	156	0.2386	2733	100
3.7969-3.8851	0.2787	154	0.2487	2668	100
3.8851-3.9823	0.3097	171	0.2463	2711	100
3.9823-4.0899	0.2893	132	0.2379	2745	100
4.0899-4.2101	0.2456	152	0.2308	2689	100
4.2101-4.3459	0.2448	131	0.2257	2750	100
4.3459-4.5012	0.2282	136	0.2117	2701	100
4.5012-4.6812	0.2357	103	0.2102	2789	100
4.6812-4.8941	0.2323	136	0.2054	2711	100
4.8941-5.1518	0.2652	136	0.226	2747	100
5.1518-5.4741	0.2925	132	0.2368	2741	100
5.4741-5.896	0.3077	126	0.2716	2741	100
5.896-6.488	0.2854	124	0.2568	2756	100
6.488-7.4236	0.2402	168	0.2261	2718	100
7.4236-9.3408	0.2139	146	0.1954	2748	100
9.3408-46.9	0.267	147	0.2441	2694	96

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	4.2691	-0.6026	3.6819	3.0898	-0.8572	4.7524	-1.4014	-0.4883	0.0027	-0.3984	-0.2011	-0.0602	0.8703	-2.6256	0.8645	0.6293	-0.3035	0.1204	0.7274	0.0261	0.6317	-63.907	-49.109	-61.622
2	3.3874	-0.784	0.5514	4.8185	0.9384	5.9711	0.1939	-1.0626	0.2476	0.792	-0.4292	0.6273	-0.543	-0.3982	0.2888	0.6996	-0.0803	-0.0529	0.6094	0.0821	0.6215	-45.153	-47.136	-32.139
3	4.063	-0.6038	0.6784	5.357	1.2282	5.2562	0.347	-0.2195	-0.0297	1.6968	-0.2916	0.0962	0	1.1626	0.1158	0.6814	0.0428	-0.0379	0.8418	0.238	0.6886	-36.972	-53.22	-31.171
4	2.2903	0.5588	1.4405	6.8443	-1.8599	3.3386	0.1261	0.4042	-0.6227	0.2623	-0.4141	-0.2986	0.0864	0.2437	0.2166	0.354	0.0174	0.0427	0.5211	-0.031	0.6028	-38.995	-50.242	-44.064
5	1.3638	-2.0607	0.913	5.1095	-0.1537	4.2647	0.3583	-0.0809	-0.2424	0.2551	-0.2553	0.3705	-0.0771	-0.1877	0.0027	0.4254	-0.0542	0.0814	0.5941	0.0149	0.4258	-44.116	-32.794	-42.332
6	0.5285	-1.5119	0.4481	5.2923	-1.3463	6.8105	0.0415	-0.5657	0.3934	0.3733	-0.2998	0.5218	-1.1348	-0.3476	0.3835	0.7199	0.0529	0.0115	0.7044	-0.1229	0.6599	-48.95	-36.181	-39.682
7	1.6009	-2.1129	0.5355	6.0115	-1.0506	6.5499	-0.3916	-0.0479	0.0181	0.7736	-0.2132	-0.731	-0.7605	0.7479	0.5546	0.4913	-0.0395	-0.0066	0.5177	-0.0259	0.458	-40.807	-38.882	-41.286
8	2.2263	0.7477	-0.0138	3.1364	-2.0459	1.4367	0.0613	0.3483	0.334	0.1513	0.1943	0.1411	-0.0135	-0.1454	0.2321	0.585	-0.0857	-0.0124	0.5356	-0.1039	0.5033	-41.497	-43.683	-56.837
9	2.8803	-0.173	0.0967	4.2411	-2.1936	2.2268	-0.2002	-0.4056	-0.9466	0.0968	-0.2605	-0.4876	0.438	-0	0.2235	0.5265	0.0367	0.0926	0.4676	-0.0896	0.7016	-41.341	-58.438	-49.842
10	9.8889	0.9651	1.3076	0.6077	-1.0912	3.8267	2.6023	2.4348	-0.6616	-0.0272	-1.2461	-1.365	1.8827	0.4527	-1.2912	1.2273	0.2384	-0.461	0.852	-0.1834	1.7758	-25.923	-56.218	-77.494
11	2.6484	-0.8634	-0.9201	3.2523	-0.7934	3.787	-0.0134	0.0996	-0.2766	-0.3582	-0.4055	-0.7063	-0.2052	1.0776	0.3817	0.5567	-0.1041	0.0712	0.8863	0.1766	0.7476	-10.21	-28.872	-64.621
12	1.9274	0.3436	-0.2128	2.4819	-0.8268	3.4803	-0.1518	0.3091	-0.3759	-0.0834	-0.0915	-0.3715	0.0725	0.5746	0.2742	0.3565	-0.0219	0.0291	0.6648	0.0623	0.5861	-20.173	-34.775	-61.557
13	2.9933	-4.8434	-3.1051	8.4901	5.6308	3.7852	0.2231	0.0287	-0.6039	-1.7241	-0.6339	1.8949	-0.5552	0.753	-0.126	1.7014	0.0615	-0.1693	0.8272	0.0886	0.5884	-45.904	-21.246	-86.948
14	4.3771	-2.0141	0.5312	7.0788	-0.753	3.4973	0.1297	-0.0076	0.4124	0.1417	0.0061	0.7452	-0.3078	-0.3181	-0.1488	0.4842	0.049	0.1805	0.4478	0.037	0.6035	-51.049	-9.632	-55.484
15	2.7867	-0.719	1.1864	2.2998	-0.1968	1.7153	0.0471	0.1846	0.2864	0.2088	-0.2355	-0.1884	-0.499	0.5262	0.217	0.5731	-0.1114	0.0698	0.4831	0.0545	0.4461	-37.348	-14.401	-58.202
16	0.7222	0.9161	-0.1852	2.1868	-0.7247	3.6925	-0.1429	-0.3818	0.1736	-0.2899	0.0708	0.0359	-0.2706	-0.1785	0.1212	0.4192	0.0127	-0.0627	0.5706	-0.0428	0.6481	-53.55	-22.471	-64.181
17	3.0599	-0.1318	-3.1507	5.5654	2.153	4.2137	-0.5415	0.3247	0.1628	2.1635	0.635	-1.3446	1.3253	0.8335	-0.1689	1.4631	0.2082	-0.2876	1.2936	-0.01	0.8592	3.007	-65.033	6.387
18	2.2951	-2.0378	0.6077	1.7954	-0.3758	2.9759	1.7099	-0.8248	-1.3936	0.553	-0.7833	0.9193	1.5578	-1.0653	-0.6262	1.1437	-0.2148	-0.2915	0.72	0.317	1.5726	-13.992	-52.347	-3.436
19	5.9118	-0.8595	-0.6521	4.0859	-0.3929	3.2724	-0.0502	0.079	0.0057	0.2812	-0.2647	0.7351	-0.0425	-0.5202	0.3142	0.5038	0.0222	0.0754	0.6114	-0.1358	0.7338	-24.312	-26.755	-16.2
20	1.1173	-1.2453	-0.6154	1.9895	1.0295	3.4272	-0.1748	-0.0542	-0.2302	0.1104	-0.0574	0.2453	0.1114	-0.4697	0.205	0.3594	-0.0164	0.0193	0.5353	-0.0184	0.6151	-14.671	-32.594	-19.073
21	1.1317	1.0478	-1.6625	1.4608	-2.2746	3.4611	0.0857	0.2942	-0.2181	1.0642	-0.1687	-1.1628	-0.9307	-0.2279	-0.0038	1.9092	0.2733	-0.3643	1.013	-0.2909	1.0702	10.313	-19.181	7.446
22	3.5993	0.9756	-0.9511	4.3965	0.551	5.6213	0.1105	0.0315	1.1152	0.198	0.0972	-0.3029	-1.0261	0.755	-0.2426	0.5974	-0.1404	0.0345	0.4945	-0.0679	1.0659	16.571	-9.286	-23.313
23	1.6984	-0.5823	-0.4781	2.453	0.2994	2.1229	-0.0064	-0.0642	0.5989	0.2738	0.0091	-0.2487	-0.3952	0.1749	-0.0495	0.4659	-0.0454	-0.0572	0.5103	0.0324	0.7777	8.059	-16.27	-19.398
24	1.3689	1.7106	1.1054	2.4412	0.6492	2.6458	-0.581	-0.2167	0.1728	0.2373	0.145	0.4975	0.2129	1.6164	0.269	0.5027	0.3907	0.0932	0.9449	-0.0293	0.5456	29.843	-47.491	-13.42
25	5.5512	-0.2391	-0.8095	6.0007	3.0272	6.039	0.1025	0.6697	-0.684	-0.4794	-0.3689	0.2997	0.109	-0.5477	0.1976	0.4119	0.0533	-0.0288	0.4923	-0.0071	0.6557	5.819	-49.34	-40.219
26	2.1192	0.2084	-1.1063	2.5103	0.4621	2.4712	0.0944	0.5395	0.5049	-0.1104	-0.2063	-0.1099	-0.0916	0.0829	0.0608	0.4436	-0.0306	0.0678	0.6934	0.0873	0.6391	9.787	-34.371	-37.203
27	4.9502	1.6467	0.798	1.7007	-0.0073	1.616	-0.0658	-0.1334	-0.303	-0.4296	-0.1209	0.0306	0.1945	0.4385	0.0902	0.5541	0.0499	0.0897	0.4947	0.1777	0.4156	6.113	-50.974	-25.374
28	2.6819	0.4916	1.3136	0.0943	0.2899	2.9257	0.0414	-0.1294	-0.5967	1.5993	0.2758	1.4364	0.0264	0.0133	-0.2933	1.7934	0.2554	0.188	0.6511	0.1195	0.8694	-45.313	43.737	-78.219
29	7.3986	1.2041	-2.7187	3.653	-0.5898	5.819	-0.1776	-0.5661	0.1895	0.3262	-0.0806	0.2985	-0.3838	-0.1533	0.2822	0.8372	0.0422	0.038	0.4787	0.0363	0.5308	-43.184	13.826	-56.399
30	3.4544	1.1711	0.1798	0.4303	-0.1706	1.2615	0.0634	-0.0348	0.4399	0.2973	-0.0933	0.0103	-0.2929	0.1696	0.0917	0.9855	-0.0718	-0.0375	0.5181	0.1241	0.5365	-35.077	20.273	-62.286
31	4.1467	-3.1958	-0.7429	4.4348	-0.9029	1.2108	0.8425	0.2368	0.4293	-1.3149	-0.9026	-0.6069	-0.4239	0.2935	0.3509	1.7368	-0.24	-0.4776	0.8731	0.147	1.1012	-38.443	7.154	-98.645
32	2.8001	0.2204	0.3414	2.6399	2.8724	3.8389	-0.4915	0.6788	-0.617	-0.0523	0.1987	-0.3664	0.3101	1.3572	0.3186	0.9617	0.2425	0.2025	1.1935	0.2014	0.9497	-9.426	-4.705	-83.661
33	1.6933	0.0793	0.0806	2.4257	-1.0265	3.8959	-0.1241	0.1582	-0.2815	-0.1614	-0.1594	-0.2259	0.3595	0.856	0.2689	0.7712	0.0784	0.0748	0.8424	0.1469	0.5873	-18.597	4.081	-80.282
34	2.5231	0.3657	1.1791	3.5551	-0.2695	1.4064	1.1411	-1.3344	0.6463	-0.4464	-0.6501	0.0292	0.5624	1.921	-0.3219	0.9994	0.1705	0.0408	1.9553	-0.2685	0.8528	-10.517	37.539	-97.818
35	4.1185	1.3017	-0.438	3.8618	0.703	1.5916	0.4529	-0.2097	0.1309	0.6409	-0.311	-0.6414	-0.6006	0.8181	-0.1493	1.4407	-0.4776	-0.2791	1.1644	0.2012	0.782	-3.494	38.294	-62.385
36	1.6001	-0.3268	-0.5301	1.8882	-0.6466	2.2827	-0.1643	0.1081	0.0946	0.1734	-0.1398	-0.4027	-0.7611	1.2036	0.286	1.0753	-0.4464	-0.1149	1.3086	0.3153	0.7593	-9.356	29.881	-70.521
37	2.8516	-2.4583	-2.3421	6.0235	3.0806	4.5586	0.7335	1.6439	0.7387	-0.5038	-0.5472	0.0307	-0.5852	-0.5539	-0.1316	1.1057	-0.1313	0.0659	0.9312	0.1265	0.8023	-29.358	38.375	8.757
38	2.5102	-0.5179	-0.4112	3.4094	-1.5012	1.5617	0.1101	0.4848	0.52	-0.6194	-0.0582	0.9632	0.1569	-0.5073	-0.1528	1.6295	0.432	-0.4521	0.9616	-0.096	1.1752	-42.754	37.444	-32.928
39	2.3668	-1.042	0.0194	1.6204	-1.658	2.3519	0.385	-0.4064	0.4467	-0.737	-0.5884	0.2074	-0.7494	0.1877	0.1096	1.3878	0.3313	-0.3799	0.8326	-0.254	1.0265	-31.512	38.002	-27.809
40	2.8715	1.0859	0.505	3.6336	-2.3149	2.0409	-0.1953	-0.1737	0.4029	-0.3887	-0.3069	0.7118	-0.7483	-0.7205	0.394	0.9574	0.2524	-0.2191	0.7577	-0.2092	0.8251	-35.576	21.089	-24.107
41	1.5317	0.5866	-0.0174	2.2586	0.5416	0.7406	0.046	0.1494	0.0503	-0.129	-0.2938	0.5256	-0.4846	-0.2989	0.1689	1.4227	0.3267	-0.3487	0.7683	-0.2117	0.8388	-31.438	33.209	-23.244
42	3.7003	-1.3111	-2.3823	0.4592	0.978	3.3455	0.3983	-1.0304	-0.1976	-1.0789	-1.0066	-1.3392	-1.0203	2.1032	1.0519	2.1732	-0.2402	0.2766	0.9611	0.3041	1.0736	2.646	44.095	-16.393
43	7.8581	-1.3329	-3.8003	3.7383	-0.2541	4.0204	-0.2536	0.3327	0.4005	0.1296	-0.2271	-0.7311	-0.2213	0.1854	0.4407	0.9625	0.0565	-0.0878	0.7792	0.1152	0.6653	2.808	16.408	-36.054
44	2.1234	-0.5509	0.7015	0.7606	0.1332	2.1808	0.0894	0.255	0.3417	-0.2723	-0.2505	0.0388	-0.535	0.5904	0.1835	1.1399	0.0473	-0.1426	0.7895	0.1165	0.6513	-6.224	22.567	-30.52
45	4.6597	0.898	-0.6196	0.1722	-0.255	3.5879	0.1749	0.4808	-0.2276	0.726	-0.3691	0.471	-0.344	0.2488	0.2682	0.9878	0.1513	-0.2533	0.7351	0.0877	0.8798	-3.724	9.17	5.31
46	2.8703	1.4405	-0.4465	1.2662	-0.188	4.2257	0.1996	0.6606	-0.7016	-0.0903	-0.2886	-0.2849	-0.2379	0.1017	-0.0046	0.8206	0.1928	-0.0453	0.7192	-0.1047	1.0661	-25.866	-9.666	-12.75
47	4.2147	0.099	0.858	2.5729	-1.08	4.6267	-0.0485	-0.4963	-0.0727	0.1526	0.1242	1.078	-0.4572	-0.4344	-0.0702	0.5598	0.1841	0.0378	0.607	-0.1058	0.7828	-31.593	0.951	-10.313
48	3.9776	0.4758	-1.2832	3.5708	0.9925	1.3551	0.5869	0.2574	-0.4212	-0.7713	-0.448	0.1944	0.2583	0.3691	-0.0999	0.793	0.2526	-0.2141	0.6712	-0.0389	0.6946	-17.618	3.282	-23.032
49	1.8441	0.5745	-2.2544	4.8883	0.535	3.1814	-0.0657	-0.2383	-0.2333	-0.701	-0.0707	0.2315	0.0302	0.0625	0.3057	0.5526	0.1192	-0.1609	0.5998	-0.1651	0.6558	-20.624	0.932	-19.319
50	2.5364	0.6584	0.9021	0.3256	0.3613	2.7843	-0.3741	0.444	0.3702	-0.1493	-0.3827	0.7686	-0.4167	-0.7343	0.8153	1.0723	0.2204	-0.1188	0.6185	-0.1487	0.5557	-20.561	15.449	-9.556
51	1.3408	-0.0663	-0.0443	1.1201	0.1394	2.9089	0.0481	-0.2702	-0.1225	-0.6505	-0.408	0.1654	0.679	-0.5115	0.5546	0.8842	0.1497	0.0215	0.8123	-0.1891	0.727	-29.726	6.67	0.709

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 3:29 )	A	3 - 29
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 30:51 )	A	30 - 51
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 52:65 )	A	52 - 65
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 66:106 )	A	66 - 106
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 107:144 )	A	107 - 144
6	X-RAY DIFFRACTION	6	( CHAIN A AND RESID 145:156 )	A	145 - 156
7	X-RAY DIFFRACTION	7	( CHAIN A AND RESID 157:173 )	A	157 - 173
8	X-RAY DIFFRACTION	8	( CHAIN A AND RESID 174:192 )	A	174 - 192
9	X-RAY DIFFRACTION	9	( CHAIN A AND RESID 193:217 )	A	193 - 217
10	X-RAY DIFFRACTION	10	( CHAIN C AND RESID 3:28 )	C	3 - 28
11	X-RAY DIFFRACTION	11	( CHAIN C AND RESID 29:95 )	C	29 - 95
12	X-RAY DIFFRACTION	12	( CHAIN C AND RESID 96:217 )	C	96 - 217
13	X-RAY DIFFRACTION	13	( CHAIN E AND RESID 3:29 )	E	3 - 29
14	X-RAY DIFFRACTION	14	( CHAIN E AND RESID 30:95 )	E	30 - 95
15	X-RAY DIFFRACTION	15	( CHAIN E AND RESID 96:173 )	E	96 - 173
16	X-RAY DIFFRACTION	16	( CHAIN E AND RESID 174:217 )	E	174 - 217
17	X-RAY DIFFRACTION	17	( CHAIN D AND RESID -3:6 )	D	-3 - 6
18	X-RAY DIFFRACTION	18	( CHAIN D AND RESID 7:28 )	D	7 - 28
19	X-RAY DIFFRACTION	19	( CHAIN D AND RESID 29:106 )	D	29 - 106
20	X-RAY DIFFRACTION	20	( CHAIN D AND RESID 107:217 )	D	107 - 217
21	X-RAY DIFFRACTION	21	( CHAIN F AND RESID 3:29 )	F	3 - 29
22	X-RAY DIFFRACTION	22	( CHAIN F AND RESID 30:106 )	F	30 - 106
23	X-RAY DIFFRACTION	23	( CHAIN F AND RESID 107:217 )	F	107 - 217
24	X-RAY DIFFRACTION	24	( CHAIN B AND RESID -1:29 )	B	-1 - 29
25	X-RAY DIFFRACTION	25	( CHAIN B AND RESID 30:106 )	B	30 - 106
26	X-RAY DIFFRACTION	26	( CHAIN B AND RESID 107:173 )	B	107 - 173
27	X-RAY DIFFRACTION	27	( CHAIN B AND RESID 174:217 )	B	174 - 217
28	X-RAY DIFFRACTION	28	( CHAIN G AND RESID -1:28 )	G	-1 - 28
29	X-RAY DIFFRACTION	29	( CHAIN G AND RESID 29:95 )	G	29 - 95
30	X-RAY DIFFRACTION	30	( CHAIN G AND RESID 96:217 )	G	96 - 217
31	X-RAY DIFFRACTION	31	( CHAIN H AND RESID 3:29 )	H	3 - 29
32	X-RAY DIFFRACTION	32	( CHAIN H AND RESID 30:85 )	H	30 - 85
33	X-RAY DIFFRACTION	33	( CHAIN H AND RESID 86:217 )	H	86 - 217
34	X-RAY DIFFRACTION	34	( CHAIN I AND RESID 1:29 )	I	1 - 29
35	X-RAY DIFFRACTION	35	( CHAIN I AND RESID 30:85 )	I	30 - 85
36	X-RAY DIFFRACTION	36	( CHAIN I AND RESID 86:217 )	I	86 - 217
37	X-RAY DIFFRACTION	37	( CHAIN J AND RESID 1:21 )	J	1 - 21
38	X-RAY DIFFRACTION	38	( CHAIN J AND RESID 22:65 )	J	22 - 65
39	X-RAY DIFFRACTION	39	( CHAIN J AND RESID 66:106 )	J	66 - 106
40	X-RAY DIFFRACTION	40	( CHAIN J AND RESID 107:140 )	J	107 - 140
41	X-RAY DIFFRACTION	41	( CHAIN J AND RESID 141:217 )	J	141 - 217
42	X-RAY DIFFRACTION	42	( CHAIN K AND RESID 3:29 )	K	3 - 29
43	X-RAY DIFFRACTION	43	( CHAIN K AND RESID 30:95 )	K	30 - 95
44	X-RAY DIFFRACTION	44	( CHAIN K AND RESID 96:216 )	K	96 - 216
45	X-RAY DIFFRACTION	45	( CHAIN L AND RESID 3:29 )	L	3 - 29
46	X-RAY DIFFRACTION	46	( CHAIN L AND RESID 30:50 )	L	30 - 50
47	X-RAY DIFFRACTION	47	( CHAIN L AND RESID 51:106 )	L	51 - 106
48	X-RAY DIFFRACTION	48	( CHAIN L AND RESID 107:144 )	L	107 - 144
49	X-RAY DIFFRACTION	49	( CHAIN L AND RESID 145:173 )	L	145 - 173
50	X-RAY DIFFRACTION	50	( CHAIN L AND RESID 174:192 )	L	174 - 192
51	X-RAY DIFFRACTION	51	( CHAIN L AND RESID 193:217 )	L	193 - 217

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