PDB-7w2g: An open-like conformation of the sigma-1 receptor from Xenopus la...

ID or keywords:

Entry

Database: PDB / ID: 7w2g

Title

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

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: 2.851 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 ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/w2/7w2g ftp://data.pdbj.org/pub/pdb/validation_reports/w2/7w2g	HTTPS FTP

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Related structure data

Related structure data	7w2bC 7w2cC 7w2dC 7w2eC 7w2fC 7w2hC 5hk1S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7w2g-2 7w2f-1 7w2f-4 7w2f-2 7w2h-7 7w2g-3 7w2h-3 7w2h-4 7w2h-8 7w2h-2 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
77.2 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
76.9 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	135.042, 161.019, 201.944
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	(chain A and (resid 8 through 202 or resid 204 through 301))
2	1	(chain B and (resid 8 through 202 or resid 204 through 301))
3	1	(chain C and (resid 8 through 202 or resid 204 through 301))
4	1	(chain D and (resid 8 through 202 or resid 204 through 301))
5	1	(chain E and (resid 8 through 202 or resid 204 through 301))
6	1	(chain F and (resid 8 through 202 or resid 204 through 301))
7	1	(chain G and (resid 8 through 202 or resid 204 through 301))
8	1	(chain H and (resid 8 through 202 or resid 204 through 301))
9	1	(chain I and (resid 8 through 202 or resid 204 through 301))
10	1	(chain J and (resid 8 through 202 or resid 204 through 301))
11	1	(chain K and (resid 8 through 202 or resid 204 through 301))
12	1	(chain L and (resid 8 through 202 or resid 204 through 301))

NCS domain segments:

Ens-ID: 1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ARG	ARG	VAL	VAL	(chain A and (resid 8 through 202 or resid 204 through 301))	A	A	8 - 202	12 - 206
1	2	SER	SER	E84	E84	(chain A and (resid 8 through 202 or resid 204 through 301))	A	A - M	204 - 301	208
2	1	ARG	ARG	VAL	VAL	(chain B and (resid 8 through 202 or resid 204 through 301))	B	B	8 - 202	12 - 206
2	2	SER	SER	E84	E84	(chain B and (resid 8 through 202 or resid 204 through 301))	B	B - N	204 - 301	208
3	1	ARG	ARG	VAL	VAL	(chain C and (resid 8 through 202 or resid 204 through 301))	C	C	8 - 202	12 - 206
3	2	SER	SER	E84	E84	(chain C and (resid 8 through 202 or resid 204 through 301))	C	C - P	204 - 301	208
4	1	ARG	ARG	VAL	VAL	(chain D and (resid 8 through 202 or resid 204 through 301))	D	D	8 - 202	12 - 206
4	2	SER	SER	E84	E84	(chain D and (resid 8 through 202 or resid 204 through 301))	D	D - Q	204 - 301	208
5	1	ARG	ARG	VAL	VAL	(chain E and (resid 8 through 202 or resid 204 through 301))	E	E	8 - 202	12 - 206
5	2	SER	SER	E84	E84	(chain E and (resid 8 through 202 or resid 204 through 301))	E	E - R	204 - 301	208
6	1	ARG	ARG	VAL	VAL	(chain F and (resid 8 through 202 or resid 204 through 301))	F	F	8 - 202	12 - 206
6	2	SER	SER	E84	E84	(chain F and (resid 8 through 202 or resid 204 through 301))	F	F - T	204 - 301	208
7	1	ARG	ARG	VAL	VAL	(chain G and (resid 8 through 202 or resid 204 through 301))	G	G	8 - 202	12 - 206
7	2	SER	SER	E84	E84	(chain G and (resid 8 through 202 or resid 204 through 301))	G	G - U	204 - 301	208
8	1	ARG	ARG	VAL	VAL	(chain H and (resid 8 through 202 or resid 204 through 301))	H	H	8 - 202	12 - 206
8	2	SER	SER	E84	E84	(chain H and (resid 8 through 202 or resid 204 through 301))	H	H - W	204 - 301	208
9	1	ARG	ARG	VAL	VAL	(chain I and (resid 8 through 202 or resid 204 through 301))	I	I	8 - 202	12 - 206
9	2	SER	SER	E84	E84	(chain I and (resid 8 through 202 or resid 204 through 301))	I	I - Y	204 - 301	208
10	1	ARG	ARG	VAL	VAL	(chain J and (resid 8 through 202 or resid 204 through 301))	J	J	8 - 202	12 - 206
10	2	SER	SER	E84	E84	(chain J and (resid 8 through 202 or resid 204 through 301))	J	J - AA	204 - 301	208
11	1	ARG	ARG	VAL	VAL	(chain K and (resid 8 through 202 or resid 204 through 301))	K	K	8 - 202	12 - 206
11	2	SER	SER	E84	E84	(chain K and (resid 8 through 202 or resid 204 through 301))	K	K - CA	204 - 301	208
12	1	ARG	ARG	VAL	VAL	(chain L and (resid 8 through 202 or resid 204 through 301))	L	L	8 - 202	12 - 206
12	2	SER	SER	E84	E84	(chain L and (resid 8 through 202 or resid 204 through 301))	L	L - EA	204 - 301	208

#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.: 182 / 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: 3.64 Å³/Da / Density % sol: 66.22 %
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 soaking

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

SSRF

/ Beamline: BL19U1 / Wavelength: 0.9785 Å

Detector

Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Oct 25, 2021

Radiation

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

Radiation wavelength

Wavelength: 0.9785 Å / Relative weight: 1

Reflection

Resolution: 2.851→48.423 Å / Num. obs: 102980 / % possible obs: 99.9 % / Redundancy: 11.2 % / B_iso Wilson estimate: 69.84 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.134 / R_pim(I) all: 0.041 / R_rim(I) all: 0.14 / Net I/σ(I): 13.3 / Num. measured all: 1151095

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
2.851-2.9	11.6	1.505	59251	5102	0.808	0.457	1.574	1.8	100
7.729-48.423	10	0.031	54280	5422	1	0.01	0.033	43	99.1

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
XDS	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: 2.851→47.671 Å / SU ML: 0.39 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 35.51 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.283	5134	5 %
R_work	0.2536	97579	-
obs	0.2551	102713	99.64 %

Solvent computation

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

Displacement parameters

B_iso max: 170.22 Å² / B_iso mean: 76.8882 Å² / B_iso min: 34.89 Å²

Refinement step

Cycle: final / Resolution: 2.851→47.671 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20200	0	416	182	20798
B_iso mean	-	-	82.54	63.23	-
Num. residues	-	-	-	-	2564

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	12125	X-RAY DIFFRACTION	7.749	TORSIONAL
1	2	B	12125	X-RAY DIFFRACTION	7.749	TORSIONAL
1	3	C	12125	X-RAY DIFFRACTION	7.749	TORSIONAL
1	4	D	12125	X-RAY DIFFRACTION	7.749	TORSIONAL
1	5	E	12125	X-RAY DIFFRACTION	7.749	TORSIONAL
1	6	F	12125	X-RAY DIFFRACTION	7.749	TORSIONAL
1	7	G	12125	X-RAY DIFFRACTION	7.749	TORSIONAL
1	8	H	12125	X-RAY DIFFRACTION	7.749	TORSIONAL
1	9	I	12125	X-RAY DIFFRACTION	7.749	TORSIONAL
1	10	J	12125	X-RAY DIFFRACTION	7.749	TORSIONAL
1	11	K	12125	X-RAY DIFFRACTION	7.749	TORSIONAL
1	12	L	12125	X-RAY DIFFRACTION	7.749	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 (%)
2.8512-2.8836	0.4008	172	0.3309	3252	100
2.8836-2.9175	0.3456	155	0.3323	3229	100
2.9175-2.9531	0.3628	170	0.3372	3189	100
2.9531-2.9905	0.384	169	0.3267	3256	100
2.9905-3.0298	0.3497	165	0.3099	3209	100
3.0298-3.0713	0.3532	159	0.2995	3242	100
3.0713-3.1152	0.3327	168	0.2929	3231	100
3.1152-3.1617	0.3346	183	0.2943	3220	100
3.1617-3.2111	0.3244	157	0.2954	3235	100
3.2111-3.2637	0.3351	172	0.2929	3202	100
3.2637-3.32	0.3408	208	0.2913	3210	100
3.32-3.3803	0.3539	174	0.271	3252	100
3.3803-3.4453	0.3026	151	0.2618	3250	100
3.4453-3.5156	0.324	165	0.2627	3231	100
3.5156-3.592	0.2732	178	0.2574	3235	100
3.592-3.6756	0.2563	151	0.2444	3258	100
3.6756-3.7675	0.3091	159	0.2385	3252	100
3.7675-3.8693	0.3047	175	0.2448	3234	100
3.8693-3.9831	0.2745	183	0.2411	3262	100
3.9831-4.1116	0.2422	188	0.2282	3253	100
4.1116-4.2584	0.2622	159	0.2165	3243	100
4.2584-4.4288	0.2392	145	0.213	3276	100
4.4288-4.6302	0.2302	171	0.2088	3267	99
4.6302-4.8741	0.2532	166	0.2097	3275	100
4.8741-5.1791	0.2635	180	0.2157	3297	100
5.1791-5.5785	0.2735	196	0.2496	3238	100
5.5785-6.1388	0.2773	175	0.2711	3332	100
6.1388-7.0247	0.284	172	0.2728	3302	100
7.0247-8.8411	0.2324	187	0.2376	3342	100
8.8411-47.671	0.2777	181	0.283	3305	94

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	4.8988	-1.056	-1.2747	5.5878	-0.4113	3.9671	0.1736	-1.0083	0.6015	0.9512	0.1464	-0.4835	-0.3311	0.3643	-0.2425	0.6484	0.0738	-0.1072	0.5757	-0.1556	0.7422	-69.5746	44.4267	87.3881
2	2.7034	-0.5864	0.3419	3.508	-0.928	2.8071	0.1123	0.0989	0.5896	0.3173	-0.0226	-0.3563	-0.4892	0.5473	0.0184	0.486	-0.05	-0.1324	0.473	-0.1027	0.7562	-67.0222	39.6212	75.8854
3	1.5833	0.1516	0.8288	4.9094	0.2531	2.5911	-0.3407	-0.3609	0.4232	0.8322	0.0135	-0.7041	-0.0122	0.3874	0.2381	0.453	0.0259	-0.1519	0.5524	-0.0824	0.5945	-67.7905	24.5966	86.3432
4	0.6317	-0.1641	-0.8978	2.01	0.6845	1.4276	-0.562	-1.5794	-0.4102	0.6467	0.3824	-0.4775	0.7066	0.3241	-0.0019	0.5486	0.1763	-0.1612	0.7519	-0.2076	0.6988	-63.8361	28.6866	89.7241
5	1.7392	-1.0806	-0.641	0.6612	-0.1374	1.6156	0.1073	0.1204	0.6308	0.0235	0.2233	-0.6403	-0.0886	0.2709	-0.2148	0.3989	-0.1013	0.028	0.6074	-0.0917	0.7294	-62.646	35.9794	73.5598
6	6.1903	1.299	0.7586	0.2611	0.2488	0.1328	1.0471	-0.4731	-0.9926	0.6984	-0.6714	-0.3477	-0.5094	1.0333	-0.35	1.1538	-0.381	-0.1333	1.0553	-0.033	0.3842	-15.9168	-11.2321	51.3337
7	2.3624	-0.2503	0.3676	6.8791	-1.7082	2.6882	-0.1113	-0.7585	-0.3641	0.5566	0.1222	0.2906	0.0608	-0.1251	0.0399	0.4218	-0.0321	0.0303	0.6454	0.0944	0.5699	-38.5039	-35.1344	41.5051
8	1.589	0.922	-2.3113	2.6181	-0.958	3.0883	0.043	-0.3312	0.0177	-0.072	0.1052	-0.3476	0.0834	0.2037	-0.1372	0.3747	-0.0184	0.0209	0.519	0.0384	0.4287	-29.6597	-28.6539	31.8462
9	2.2204	0.4858	-1.1367	1.8131	0.6286	0.9841	-0.0007	-0.6374	0.1438	0.6406	-0.085	0.3017	-0.0866	0.2654	0.0033	0.5621	0.0441	0.1273	0.5298	-0.0694	0.4412	-39.9103	-18.296	42.4515
10	0.712	0.9177	-0.7998	1.4348	0.1714	6.0482	-1.1831	-0.6694	0.0968	-0.057	0.3847	0.5723	-0.3981	-1.5429	0.678	0.9129	0.5058	0.0623	1.1517	-0.155	1.1709	-62.5217	-1.6801	35.3365
11	5.6443	-2.0998	1.8124	2.8621	-1.0157	4.0753	0.5219	0.1972	-0.0135	-0.7892	-0.0628	0.6679	-0.0905	-0.428	-0.4627	0.773	-0.0146	-0.1683	0.6451	0.1662	0.5962	-55.374	-10.5037	3.6983
12	2.1588	-1.5006	0.2094	2.2201	-0.7078	3.0723	0.0113	-0.2216	-0.1978	-0.4933	0.0213	0.391	0.0523	-0.4399	-0.014	0.4481	-0.0468	-0.0322	0.4156	0.0163	0.411	-48.2783	-15.4775	16.0878
13	2.589	-0.5128	-1.0347	2.6236	0.8452	4.2211	0.5473	0.7886	1.4654	-1.297	-0.5102	0.3359	-0.3617	-0.3321	0.0018	0.8323	0.0694	-0.014	0.4069	0.0897	0.6452	-51.1136	3.5942	9.4529
14	3.9943	-1.4715	0.1723	4.7155	-1.3941	3.6233	-0.3733	0.074	0.4722	-0.6631	0.0503	-0.1454	0.689	0.0887	0.3154	0.8073	-0.1369	0.0366	0.4458	0.0083	0.8075	-23.9112	16.3369	10.3477
15	1.9624	0.1989	-0.7164	4.9379	0.2007	1.2337	-0.0417	0.3513	0.1753	-1.1986	0.05	-0.6407	0.217	-0.1787	0.0449	0.9219	-0.0235	0.3891	0.7596	0.2191	0.8113	-7.3319	-16.7944	4.8789
16	1.6063	1.3988	-0.7932	3.7436	-1.6231	2.5359	0.1435	-0.2088	0.1726	0.0992	-0.3786	-0.9644	-0.3318	0.51	0.1466	0.5427	-0.0607	0.2194	0.7263	0.1504	0.8204	-11.9593	-13.6542	16.3338
17	2.2387	-1.8502	0.5943	2.4965	-0.7691	2.1447	0.5042	0.1171	0.746	-0.9133	-0.5728	-0.5563	-0.6192	0.2819	0.0823	0.7729	-0.0523	0.2331	0.447	0.1008	0.7443	-25.2069	-14.581	8.3436
18	2.2432	-0.0121	0.1631	1.9038	-0.8352	1.8651	0.245	0.4973	0.4229	-0.8953	-0.0464	-0.9326	0.4918	0.0717	-0.0897	0.8516	0.0368	0.2019	0.5006	0.0053	0.4913	-24.4152	-15.0571	5.3606
19	0.8305	-0.8916	-0.1078	2.0074	-0.5517	2.4328	0.3061	-0.3191	0.2263	-0.1336	-0.441	-0.8193	-0.624	0.5152	0.071	0.6026	-0.1754	0.1129	0.4982	-0.0383	0.7898	-13.4538	-6.5684	22.1438
20	6.9113	0.9624	-0.7683	8.1141	-1.8892	1.1514	0.6713	-0.0844	0.8967	1.0515	-0.0258	-0.2209	-0.3966	-1.7272	-0.2884	1.0093	-0.2911	-0.0062	0.9182	0.0029	0.5934	-51.2747	49.0637	51.3391
21	5.2427	-0.1071	-0.0392	8.9245	-1.7422	2.2206	-0.6113	-0.5832	0.0838	0.3767	-0.1097	0.1256	0.2359	-0.5678	0.7971	0.6175	-0.079	0.0624	0.6249	-0.1357	0.726	-36.1727	76.275	42.5026
22	2.9776	1.843	0.7257	4.9933	-1.4062	1.9818	0.3482	-0.01	0.7672	0.4117	0.6917	-0.4482	-0.2882	0.4513	-0.8896	0.4421	0.016	-0.0232	0.6021	-0.088	0.6972	-25.0153	78.0286	40.5467
23	2.7246	0.5221	-1.1307	3.3782	0.3169	4.7088	0.1633	-0.2612	-0.238	0.1941	0.3141	-0.4467	-0.1779	0.8153	-0.3244	0.5328	0.031	-0.0387	0.565	-0.0952	0.5976	-27.3224	65.2476	39.3482
24	1.3231	0.2577	0.6983	5.0416	1.2262	3.5572	0.1456	-0.2028	0.183	-0.3751	-0.0395	0.444	-0.1704	-0.2483	-0.062	0.5317	-0.0025	-0.0659	0.5095	-0.0462	0.5849	-40.0861	67.3076	29.7168
25	2.6682	1.375	0.3349	2.6862	-0.0793	1.2799	-0.0534	-0.2079	-0.0577	0.9166	0.0229	-0.3222	-0.0363	0.0277	-0.0442	0.7556	0.0884	-0.1418	0.4406	0.0598	0.4759	-27.4083	56.406	42.2652
26	0.2406	0.1574	-0.04	0.0928	0.4635	2.0064	-1.2255	0.4963	-0.3838	-0.0173	-0.8291	-0.1947	0.0108	1.3125	1.7799	0.9043	0.5132	0.0755	1.2941	0.11	1.2226	-4.7781	39.8967	35.212
27	3.8059	-0.1302	0.3324	2.5138	0.4876	3.3577	0.362	0.4501	-0.0602	-0.7713	0.0603	-0.5053	-0.0051	0.7428	-0.4205	1.0918	0.1331	0.1665	0.9056	-0.2422	0.6994	-13.5257	48.3109	5.2523
28	1.399	-0.4433	0.2924	1.5325	0.1314	4.061	0.0926	0.0339	-0.0838	-0.6961	0.0813	-0.4158	0.1197	0.6211	-0.1991	0.732	0.1057	0.0643	0.5728	-0.105	0.7239	-19.5262	55.3782	17.1438
29	1.9466	-0.8775	1.0587	3.4434	-1.9813	3.9937	0.8487	0.8738	-1.1566	-1.7271	-0.8735	0.1211	0.2796	0.3608	0.1025	1.1328	0.1966	0.0339	0.648	-0.1899	0.7015	-16.1853	34.6603	9.2316
30	2.7993	-1.6117	-1.5363	5.4384	0.5722	2.0864	-0.3196	0.4116	-0.2336	-0.5458	-0.0131	0.6527	-0.6922	-0.5869	0.4523	0.9034	-0.1227	-0.0978	0.4599	-0.1452	0.8245	-43.359	21.8012	10.2609
31	2.2022	0.5815	-0.3089	3.7401	0.7446	1.725	0.2977	0.3667	-0.2051	-0.5953	-0.3261	0.8857	0.196	-0.2834	0.1349	0.89	0.089	-0.3644	0.7283	-0.2468	0.9965	-57.7032	53.0864	10.684
32	2.9973	-1.6144	-0.358	2.8015	1.992	3.2566	0.242	0.3408	-0.626	-1.2168	-0.5352	0.9043	0.3538	0.0384	0.1981	1.0735	0.1133	-0.2296	0.6746	-0.209	0.7347	-40.3524	53.4055	6.116
33	2.6997	1.1213	0.2308	0.9103	-0.0248	1.3926	0.5724	-0.1102	-0.553	-1.3338	-0.7573	0.4024	-0.1408	-0.2283	0.0992	1.1726	0.2166	-0.2593	0.7267	-0.1279	0.7708	-45.8291	52.0108	6.8904
34	1.071	0.3795	-1.515	2.1843	-0.7788	2.2377	0.28	0.0762	-0.0166	-0.4736	0.1165	0.7021	0.4043	-0.3975	-0.3401	0.783	-0.0766	-0.2742	0.6164	0.0228	0.9759	-53.875	44.4753	22.0901
35	0.6897	0.4743	1.2925	3.5924	1.4689	2.4376	-0.3628	1.1101	0.1318	-0.594	0.2424	-1.3132	-0.1053	0.8594	-0.2521	0.7636	-0.2384	-0.1314	1.0049	-0.4696	-0.3117	-0.4049	3.2644	40.8187
36	3.7151	-0.0295	-2.2409	3.3595	0.5061	5.3007	0.0309	0.166	-0.0629	-0.5629	0.0589	0.0398	-0.0711	0.5166	-0.1069	0.4969	-0.0435	-0.0369	0.4637	0.0234	0.358	22.2216	25.7599	52.4706
37	2.331	1.3875	-1.4614	1.9258	0.0177	2.2716	-0.0586	0.1424	-0.2788	-0.0453	0.1089	0.0297	-0.0835	-0.1284	-0.0471	0.3949	0.0248	0.0093	0.508	-0.0247	0.4066	12.8968	17.5826	61.1805
38	1.8742	-0.274	-1.7337	3.1623	1.1786	4.6513	-0.3349	0.8977	-0.137	-0.4075	-0.1882	0.2925	-0.6377	-0.2186	0.4455	0.5127	0.1182	-0.1617	0.9476	0.1756	0.5876	8.6921	29.7165	44.9518
39	0.4391	-0.0798	0.5357	0.5416	0.3996	8.7716	-0.1291	-0.071	0.4714	-0.1451	-0.8682	-0.051	-1.9328	-0.5812	0.9551	0.8302	0.4005	-0.1789	1.031	0.0497	1.091	-12.8581	48.3728	57.5327
40	1.5617	0.622	-0.2022	2.8856	-0.1841	3.3177	0.1619	-0.3026	0.4734	0.5347	0.1036	0.5486	-0.6046	-0.1626	-0.2725	0.7157	0.0433	0.2765	0.64	-0.0242	0.6787	-5.8097	40.0493	86.8955
41	2.1013	0.9088	-1.5926	2.0163	0.378	3.55	0.2421	0.3493	0.2016	0.1841	-0.0888	0.3346	-0.6974	0.1883	-0.1054	0.56	0.0221	0.1166	0.5567	-0.0574	0.6516	4.2805	34.9158	75.9777
42	0.1336	-0.0645	-0.3387	0.3247	1.3067	9.2198	0.589	-0.146	0.4301	-0.2577	0.3505	0.0278	-0.7255	-0.224	-0.9942	0.691	0.0225	0.0584	0.4558	-0.084	0.5849	13.9071	36.9795	75.7674
43	3.0819	-1.0227	-0.2923	3.043	0.6643	2.6169	0.5739	0.2884	0.1876	0.069	-0.3324	0.343	-0.9698	0.3514	-0.3008	0.6239	0.038	0.1461	0.6824	-0.009	0.6321	2.0894	37.5346	77.2244
44	0.6072	-0.6267	0.6482	4.8475	-0.0737	0.868	-0.042	0.0032	-0.1648	0.4207	0.6374	2.3696	0.027	-0.2487	-0.4612	0.4858	0.0436	0.1283	0.7382	0.1749	0.911	-9.1507	26.6989	71.5214
45	3.6644	-1.4462	0.7307	4.5721	0.6736	4.1847	-0.5095	-0.881	0.0664	0.2193	0.3903	0.97	-0.6834	-0.9858	0.0818	0.4745	0.2004	0.1448	0.9193	-0.0236	0.8518	-19.1796	37.0607	82.1295
46	3.2878	-3.3899	-1.0103	4.0625	1.2028	0.5749	-0.2319	-0.9851	-0.6835	0.284	0.014	0.7316	0.6053	0.3065	0.0634	0.5477	-0.1631	0.1772	0.969	0.0382	1.0879	-29.4708	7.9392	80.5821
47	2.4108	-0.62	0.6656	3.0364	0.105	2.8146	-0.0181	-0.2331	-0.1512	0.3284	0.1209	0.3722	0.3971	-0.3184	-0.0875	0.7885	0.0065	0.1589	0.7365	0.2207	0.8967	2.0983	-6.343	87.2421
48	3.5401	-0.0094	-1.3643	1.1262	0.1319	4.498	-0.1643	0.2835	-0.7462	-0.1477	0.1495	0.3502	0.8613	-0.5812	0.0807	0.5493	-0.0513	0.1651	0.5992	0.0785	0.867	-0.4176	-1.6169	75.6844
49	3.5065	-0.9434	-0.9275	3.142	0.8308	2.9404	-0.1655	-0.5351	-0.462	0.5924	0.115	0.5571	0.2226	-0.3158	0.0454	0.5623	0.0027	0.1918	0.6684	0.1342	0.6099	0.2351	13.408	86.0601
50	2.606	1.7923	1.1403	3.7598	0.3496	2.9922	-0.0753	-1.0561	-0.0919	0.1908	0.0196	0.7186	0.0701	0.1004	0.0657	0.5143	0.0206	0.1112	0.7502	0.1996	0.7234	-0.8711	7.9529	85.1071
51	0.4872	0.0669	-0.6775	1.4698	-2.1871	3.7279	0.6129	0.1192	0.5506	0.1562	0.7414	0.9266	0.2054	-0.1574	-1.3606	0.4626	-0.1013	0.0085	0.7017	0.0914	0.7415	-6.2622	10.895	68.665
52	3.5145	1.3033	-0.1914	7.873	-1.8448	3.2617	0.052	-0.0172	-1.4648	0.6204	0.2269	0.261	0.3415	-0.8013	-0.233	0.5458	-0.1751	0.0134	0.7216	-0.0909	1.0606	-7.6745	-7.0052	69.7443
53	0.0245	-0.3482	0.0767	4.7966	0.1099	1.5755	-0.3145	0.4984	-0.0401	-0.3803	0.3866	1.8679	-0.0707	-1.0464	0.0153	0.8787	-0.3001	0.0435	1.1585	0.1907	-0.1326	-66.843	34.5907	41.061
54	4.74	1.8403	0.2779	6.6281	-1.3101	5.9021	-0.0677	0.3537	0.0898	-0.1628	0.1657	0.2208	0.0093	-0.1369	-0.1026	0.5026	-0.0538	-0.02	0.5884	-0.0148	0.4217	-93.4209	14.7266	52.4272
55	2.258	1.1031	-0.0024	5.1457	-1.558	3.7269	0.0318	0.2365	-0.0958	-0.417	-0.0443	-0.1566	0.2346	-0.1322	0.0892	0.3196	0.0205	0.0029	0.4244	-0.0352	0.3302	-81.4571	10.7937	54.1593
56	4.7815	1.8427	2.6152	6.8544	0.8329	2.5033	-0.3633	0.5318	0.1754	-1.0555	-0.0614	-0.5802	0.3826	0.0065	0.5694	0.6754	0.1597	0.0067	0.6766	-0.1361	0.3924	-75.9855	22.1826	63.5684
57	1.9441	2.4878	1.4561	4.4282	2.6785	3.1075	0.0468	-0.2455	0.6207	-0.4725	-0.3181	0.6798	-0.314	-0.573	0.1554	0.3719	-0.0097	-0.0097	0.5028	0.0387	0.5269	-86.3184	25.5496	66.6693
58	4.3351	1.4712	-0.5407	3.4838	0.3459	3.8527	-0.0049	0.1405	0.9725	0.0362	0.4666	0.6622	-0.6635	-0.0224	-0.484	0.4089	0.0738	0.0168	0.5254	-0.0136	0.6568	-82.1563	24.6455	64.0498
59	1.9673	0.6104	0.87	0.884	-0.5039	0.6937	-0.1695	0.2307	-0.3706	-0.2372	0.1638	-0.1455	0.0554	0.1239	0.0071	0.4891	0.0295	-0.0029	0.5345	-0.1396	0.4751	-74.2231	16.8584	57.8694
60	2.5846	-0.7491	2.3021	4.254	-0.5417	5.3629	-0.2309	0.3733	0.1374	0.0036	0.3222	-0.1903	0.6826	0.3601	-0.1955	0.5263	0.0556	0.1223	0.8472	-0.2054	0.4143	-76.0032	8.2227	45.1851
61	0.3235	-0.2683	-0.5219	0.4474	1.2549	3.7426	-0.0593	0.3902	-0.4721	0.1715	-0.1378	-0.3443	1.2842	-0.2724	0.182	0.7907	0.3585	0.0768	0.8837	-0.066	0.9904	-54.3923	-10.235	57.8599
62	4.6877	-0.153	-0.4949	3.6403	-0.2108	4.2401	0.2146	-0.6668	-0.694	0.5097	0.0175	-0.344	0.5363	-0.1354	-0.3096	0.9113	-0.0332	-0.2876	0.6214	0.0267	0.5928	-64.9788	-7.0444	89.9536
63	2.5502	1.0138	-1.0874	3.7546	0.2676	2.8348	0.1301	-0.3048	-0.2891	0.286	0.0449	-0.388	0.1255	0.3787	-0.1654	0.6158	0.0663	-0.2041	0.5459	-0.114	0.5457	-58.7141	2.6825	84.5554
64	1.8656	0.6794	2.186	2.7718	-1.0471	5.2612	0.1729	0.4815	0.0498	0.0723	-0.0719	-0.2988	0.8087	-0.1373	-0.1341	0.4362	0.0447	-0.0822	0.4392	-0.0586	0.5219	-71.8078	3.1119	76.218
65	1.4415	-0.716	2.3534	1.6573	-2.5695	5.4149	0.4864	0.0497	-0.6895	0.1119	0.2043	-0.1965	0.4328	0.5968	-0.5771	0.7476	-0.0799	-0.074	0.4914	-0.0804	0.521	-77.3976	-0.8375	74.4061
66	0.9088	0.9641	0.4724	1.2105	0.4188	3.0039	0.239	0.0068	0.0048	0.1388	0.1467	-0.1661	0.4136	0.153	-0.2969	0.4482	0.1056	-0.155	0.4982	-0.1004	0.6617	-63.8575	6.6662	76.1193
67	3.2174	-0.0436	-1.065	5.4996	-0.1479	4.4865	-0.3795	-0.9506	-0.2878	0.1993	0.3711	-0.8751	0.604	0.2249	0.0705	0.4222	0.0655	-0.1477	0.7348	-0.0669	0.659	-48.3534	0.9622	82.4974
68	5.1662	-4.9416	1.7227	4.9568	-1.5867	2.4302	-0.8091	-1.2951	0.0448	0.024	0.5131	-0.4107	-0.8249	-0.8235	0.1382	0.4018	-0.1611	-0.129	1.0219	-0.0636	1.1059	-37.7743	30.0128	80.8081

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'L' and (resid 29 through 65 )	L	29 - 65
2	X-RAY DIFFRACTION	2	chain 'L' and (resid 66 through 106 )	L	66 - 106
3	X-RAY DIFFRACTION	3	chain 'L' and (resid 107 through 144 )	L	107 - 144
4	X-RAY DIFFRACTION	4	chain 'L' and (resid 145 through 156 )	L	145 - 156
5	X-RAY DIFFRACTION	5	chain 'L' and (resid 157 through 219 )	L	157 - 219
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 6 through 28 )	A	6 - 28
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 29 through 85 )	A	29 - 85
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 86 through 174 )	A	86 - 174
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 175 through 219 )	A	175 - 219
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 7 through 28 )	B	7 - 28
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 29 through 85 )	B	29 - 85
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 86 through 192 )	B	86 - 192
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 193 through 219 )	B	193 - 219
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 4 through 28 )	C	4 - 28
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 29 through 65 )	C	29 - 65
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 66 through 106 )	C	66 - 106
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 107 through 134 )	C	107 - 134
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 135 through 174 )	C	135 - 174
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 175 through 219 )	C	175 - 219
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 6 through 28 )	D	6 - 28
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 29 through 50 )	D	29 - 50
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 51 through 65 )	D	51 - 65
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 66 through 106 )	D	66 - 106
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 107 through 174 )	D	107 - 174
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 175 through 219 )	D	175 - 219
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 7 through 28 )	E	7 - 28
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 29 through 106 )	E	29 - 106
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 107 through 192 )	E	107 - 192
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 193 through 219 )	E	193 - 219
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 4 through 28 )	F	4 - 28
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 29 through 106 )	F	29 - 106
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 107 through 144 )	F	107 - 144
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 145 through 174 )	F	145 - 174
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 175 through 219 )	F	175 - 219
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 7 through 28 )	G	7 - 28
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 29 through 85 )	G	29 - 85
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 86 through 192 )	G	86 - 192
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 193 through 219 )	G	193 - 219
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 8 through 28 )	H	8 - 28
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 29 through 106 )	H	29 - 106
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 107 through 134 )	H	107 - 134
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 135 through 147 )	H	135 - 147
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 148 through 174 )	H	148 - 174
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 175 through 192 )	H	175 - 192
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 193 through 219 )	H	193 - 219
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 6 through 28 )	I	6 - 28
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 29 through 65 )	I	29 - 65
48	X-RAY DIFFRACTION	48	chain 'I' and (resid 66 through 106 )	I	66 - 106
49	X-RAY DIFFRACTION	49	chain 'I' and (resid 107 through 144 )	I	107 - 144
50	X-RAY DIFFRACTION	50	chain 'I' and (resid 145 through 174 )	I	145 - 174
51	X-RAY DIFFRACTION	51	chain 'I' and (resid 175 through 192 )	I	175 - 192
52	X-RAY DIFFRACTION	52	chain 'I' and (resid 193 through 219 )	I	193 - 219
53	X-RAY DIFFRACTION	53	chain 'J' and (resid 7 through 28 )	J	7 - 28
54	X-RAY DIFFRACTION	54	chain 'J' and (resid 29 through 65 )	J	29 - 65
55	X-RAY DIFFRACTION	55	chain 'J' and (resid 66 through 106 )	J	66 - 106
56	X-RAY DIFFRACTION	56	chain 'J' and (resid 107 through 118 )	J	107 - 118
57	X-RAY DIFFRACTION	57	chain 'J' and (resid 119 through 147 )	J	119 - 147
58	X-RAY DIFFRACTION	58	chain 'J' and (resid 148 through 164 )	J	148 - 164
59	X-RAY DIFFRACTION	59	chain 'J' and (resid 165 through 192 )	J	165 - 192
60	X-RAY DIFFRACTION	60	chain 'J' and (resid 193 through 219 )	J	193 - 219
61	X-RAY DIFFRACTION	61	chain 'K' and (resid 8 through 28 )	K	8 - 28
62	X-RAY DIFFRACTION	62	chain 'K' and (resid 29 through 65 )	K	29 - 65
63	X-RAY DIFFRACTION	63	chain 'K' and (resid 66 through 106 )	K	66 - 106
64	X-RAY DIFFRACTION	64	chain 'K' and (resid 107 through 134 )	K	107 - 134
65	X-RAY DIFFRACTION	65	chain 'K' and (resid 135 through 156 )	K	135 - 156
66	X-RAY DIFFRACTION	66	chain 'K' and (resid 157 through 192 )	K	157 - 192
67	X-RAY DIFFRACTION	67	chain 'K' and (resid 193 through 219 )	K	193 - 219
68	X-RAY DIFFRACTION	68	chain 'L' and (resid 6 through 28 )	L	6 - 28

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