PDB-2xz6: MTSET-modified Y53C mutant of Aplysia AChBP

ID or keywords:

Entry

Database: PDB / ID: 2xz6

Title

MTSET-modified Y53C mutant of Aplysia AChBP

Components

SOLUBLE ACETYLCHOLINE RECEPTOR

Keywords

RECEPTOR

Function / homology

Function and homology information

acetylcholine receptor activity / acetylcholine-gated monoatomic cation-selective channel activity / response to nicotine / neuron projection / synapse / identical protein binding / membrane / metal ion binding
Similarity search - Function

Biological species

APLYSIA CALIFORNICA (California sea hare)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.137 Å

Authors

Brams, M. / Gay, E.A. / Colon Saez, J. / Guskov, A. / Van Elk, R. / Van Der Schors, R.C. / Peigneur, S. / Tytgat, J. / Strelkov, S.V. / Smit, A.B. ...

Citation

Journal: J.Biol.Chem. / Year: 2011
Title: Crystal Structures of a Cysteine-Modified Mutant in Loop D of Acetylcholine Binding Protein
Authors: Brams, M. / Gay, E.A. / Colon Saez, J. / Guskov, A. / Van Elk, R. / Van Der Schors, R.C. / Peigneur, S. / Tytgat, J. / Strelkov, S.V. / Smit, A.B. / Yakel, J.L. / Ulens, C.

History

Deposition	Nov 23, 2010	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Dec 8, 2010	Provider: repository / Type: Initial release
Revision 1.1	May 8, 2011	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Version format compliance
Revision 1.3	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_conn.pdbx_leaving_atom_flag / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2xz6.cif.gz	831.4 KB	Display	PDBx/mmCIF format
PDB format	pdb2xz6.ent.gz	700.8 KB	Display	PDB format
PDBx/mmJSON format	2xz6.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	2xz6_validation.pdf.gz	519 KB	Display	wwPDB validaton report
Full document	2xz6_full_validation.pdf.gz	556.9 KB	Display
Data in XML	2xz6_validation.xml.gz	72.6 KB	Display
Data in CIF	2xz6_validation.cif.gz	93.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xz/2xz6 ftp://data.pdbj.org/pub/pdb/validation_reports/xz/2xz6	HTTPS FTP

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Related structure data

Related structure data	2xz5C 2uz6S 2br7 2br8 2byn 2byp 2byq 2byr 2bys 2c9t 2w8f 2w8g 2wn9 2wnc 2wnj 2wnl 2wzy 2x00 2xnt 2xnu 2xnv 2xys 2xyt 2y7y S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2w8f-1 2xnu-d 2xnt-1 2xyt-2 2xnv-1 2w8f-2 2xyt-1 5lxb-1 3peo-1 5oaj-1 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (4) #71 - Nov 2005 Acetylcholine Receptor similarity (4)

Deposited unit

A: SOLUBLE ACETYLCHOLINE RECEPTOR

B: SOLUBLE ACETYLCHOLINE RECEPTOR

C: SOLUBLE ACETYLCHOLINE RECEPTOR

D: SOLUBLE ACETYLCHOLINE RECEPTOR

E: SOLUBLE ACETYLCHOLINE RECEPTOR

F: SOLUBLE ACETYLCHOLINE RECEPTOR

G: SOLUBLE ACETYLCHOLINE RECEPTOR

H: SOLUBLE ACETYLCHOLINE RECEPTOR

I: SOLUBLE ACETYLCHOLINE RECEPTOR

J: SOLUBLE ACETYLCHOLINE RECEPTOR

hetero molecules

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

1

F: SOLUBLE ACETYLCHOLINE RECEPTOR

G: SOLUBLE ACETYLCHOLINE RECEPTOR

H: SOLUBLE ACETYLCHOLINE RECEPTOR

I: SOLUBLE ACETYLCHOLINE RECEPTOR

J: SOLUBLE ACETYLCHOLINE RECEPTOR

hetero molecules

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

2

A: SOLUBLE ACETYLCHOLINE RECEPTOR

B: SOLUBLE ACETYLCHOLINE RECEPTOR

C: SOLUBLE ACETYLCHOLINE RECEPTOR

D: SOLUBLE ACETYLCHOLINE RECEPTOR

E: SOLUBLE ACETYLCHOLINE RECEPTOR

hetero molecules

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

Unit cell

Length a, b, c (Å)	144.824, 144.824, 274.588
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	92
Space group name H-M	P4₁2₁2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1
7	1
8	1
9	1
10	1

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	CHAIN A AND (RESSEQ 1:184 OR RESSEQ 193:205 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D)
2	1	1	CHAIN B AND (RESSEQ 1:184 OR RESSEQ 193:205 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D)
3	1	1	CHAIN C AND (RESSEQ 1:184 OR RESSEQ 193:205 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D)
4	1	1	CHAIN D AND (RESSEQ 1:184 OR RESSEQ 193:205 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D)
5	1	1	CHAIN E AND (RESSEQ 1:184 OR RESSEQ 193:205 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D)
6	1	1	CHAIN F AND (RESSEQ 1:184 OR RESSEQ 193:205 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D)
7	1	1	CHAIN G AND (RESSEQ 1:184 OR RESSEQ 193:205 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D)
8	1	1	CHAIN H AND (RESSEQ 1:184 OR RESSEQ 193:205 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D)
9	1	1	CHAIN I AND (RESSEQ 1:184 OR RESSEQ 193:205 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D)
10	1	1	CHAIN J AND (RESSEQ 1:184 OR RESSEQ 193:205 ) AND (NOT ELEMENT H) AND (NOT ELEMENT D)

#1: Protein	SOLUBLE ACETYLCHOLINE RECEPTOR / ACHBP Mass: 24628.547 Da / Num. of mol.: 10 / Fragment: RESIDUES 20-236 / Mutation: YES Source method: isolated from a genetically manipulated source Details: MTSET MODIFIED Source: (gene. exp.) APLYSIA CALIFORNICA (California sea hare) Production host: SPODOPTERA FRUGIPERDA (fall armyworm) / References: UniProt: Q8WSF8
#2: Chemical	ChemComp-ETM / 2-(TRIMETHYLAMMONIUM)ETHYL THIOL Mass: 120.236 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₅H₁₄NS
Compound details	ENGINEERED RESIDUE IN CHAIN A, TYR 72 TO CYS ENGINEERED RESIDUE IN CHAIN B, TYR 72 TO CYS ...ENGINEERED RESIDUE IN CHAIN A, TYR 72 TO CYS ENGINEERED RESIDUE IN CHAIN B, TYR 72 TO CYS ENGINEERED RESIDUE IN CHAIN C, TYR 72 TO CYS ENGINEERED RESIDUE IN CHAIN D, TYR 72 TO CYS ENGINEERED RESIDUE IN CHAIN E, TYR 72 TO CYS ENGINEERED RESIDUE IN CHAIN F, TYR 72 TO CYS ENGINEERED RESIDUE IN CHAIN G, TYR 72 TO CYS ENGINEERED RESIDUE IN CHAIN H, TYR 72 TO CYS ENGINEERED RESIDUE IN CHAIN I, TYR 72 TO CYS ENGINEERED RESIDUE IN CHAIN J, TYR 72 TO CYS

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.92 Å³/Da / Density % sol: 57.86 % / Description: NONE
Crystal grow	Details: 150 MM KSCN, BISTRISPROPANE PH 8.5, 14% PEG 3350.

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-1 / Wavelength: 0.9334
Detector	Type: ADSC QUANTUM 210 / Detector: CCD
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9334 Å / Relative weight: 1
Reflection	Resolution: 3.15→100 Å / Num. obs: 50724 / % possible obs: 98.3 % / Observed criterion σ(I): 1.9 / Redundancy: 5.3 % / B_iso Wilson estimate: 31.61 Å² / R_merge(I) obs: 0.18 / Net I/σ(I): 4.1
Reflection shell	Resolution: 3.15→3.32 Å / Redundancy: 5.4 % / R_merge(I) obs: 0.41 / Mean I/σ(I) obs: 1.9 / % possible all: 98.9

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
MOSFLM		data reduction
SCALA		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2UZ6

2uz6

Resolution: 3.137→95.95 Å / SU ML: 0.34 / σ(F): 0 / Phase error: 20.29 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2363	2601	5.1 %
R_work	0.1859	-	-
obs	0.1886	50724	95.76 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 34.4 Å² / k_sol: 0.311 e/Å³

Displacement parameters

B_iso mean: 63 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-37.7125 Å²	0 Å²	0 Å²
2-	-	-37.7125 Å²	0 Å²
3-	-	-	-38.9257 Å²

Refinement step

Cycle: LAST / Resolution: 3.137→95.95 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16310	0	70	0	16380

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	16790
X-RAY DIFFRACTION	f_angle_d	1.069	22870
X-RAY DIFFRACTION	f_dihedral_angle_d	15.641	6140
X-RAY DIFFRACTION	f_chiral_restr	0.067	2570
X-RAY DIFFRACTION	f_plane_restr	0.005	2950

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	1568	X-RAY DIFFRACTION	POSITIONAL
1	2	B	1568	X-RAY DIFFRACTION	POSITIONAL	0.046
1	3	C	1568	X-RAY DIFFRACTION	POSITIONAL	0.062
1	4	D	1568	X-RAY DIFFRACTION	POSITIONAL	0.047
1	5	E	1568	X-RAY DIFFRACTION	POSITIONAL	0.059
1	6	F	1568	X-RAY DIFFRACTION	POSITIONAL	0.056
1	7	G	1568	X-RAY DIFFRACTION	POSITIONAL	0.048
1	8	H	1568	X-RAY DIFFRACTION	POSITIONAL	0.046
1	9	I	1568	X-RAY DIFFRACTION	POSITIONAL	0.045
1	10	J	1568	X-RAY DIFFRACTION	POSITIONAL	0.046

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
3.1374-3.2495	0.348	465	0.2901	8622	X-RAY DIFFRACTION	93
3.2495-3.3796	0.2931	465	0.2469	8872	X-RAY DIFFRACTION	95
3.3796-3.5335	0.2958	481	0.2206	8980	X-RAY DIFFRACTION	96
3.5335-3.7198	0.2756	479	0.2103	8943	X-RAY DIFFRACTION	97
3.7198-3.9528	0.2314	483	0.1856	8962	X-RAY DIFFRACTION	97
3.9528-4.258	0.2101	536	0.1509	8967	X-RAY DIFFRACTION	97
4.258-4.6865	0.181	472	0.1273	9007	X-RAY DIFFRACTION	97
4.6865-5.3646	0.1747	501	0.1404	8902	X-RAY DIFFRACTION	96
5.3646-6.7586	0.196	479	0.1619	8788	X-RAY DIFFRACTION	95
6.7586-95.9953	0.2368	437	0.196	8661	X-RAY DIFFRACTION	93

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	5.8686	0.4049	-5.8344	5.7323	1.5514	6.4707	-0.1825	1.7526	-0.2399	-1.2631	0.205	-0.2892	-0.8782	-0.9592	-0.3656	0.613	0.2219	0.0942	0.5339	-0.0299	0.286	-22.4467	24.5309	-61.7579
2	0.2647	0.0838	0.5265	1.6105	0.5735	2.9979	0.0427	-0.1115	0.0055	0.2293	-0.1944	0.5242	0.6419	0.0575	0.1447	0.2734	-0.0146	0.1877	0.3654	-0.0391	0.3434	-32.9481	35.3479	-36.8338
3	3.8385	1.02	4.5196	1.1807	0.6263	6.1594	0.7012	0.5259	-1.2939	0.3094	1.0345	0.0012	-0.4322	0.0421	-1.4608	0.212	0.0238	-0.0233	0.3639	0.0334	0.5019	-30.473	29.5835	-36.902
4	2.3914	0.1698	1.1734	0.853	1.019	2.0282	0.0511	0.4282	0.0857	-0.0593	0.4229	0.0434	-0.0246	0.6205	-0.0969	0.337	-0.0553	-0.0627	0.1795	-0.0765	0.2648	-28.1637	29.2264	-47.7457
5	3.7227	1.2004	3.2236	0.6727	1.1072	2.8052	0.8156	0.2874	-0.8071	0.6728	-0.4336	0.0228	1.0678	-0.2837	-0.6137	0.3336	-0.1196	-0.0224	0.2957	-0.3222	0.5345	-28.9538	23.8567	-48.8591
6	0.666	-0.7331	0.704	0.9181	-0.3845	1.6592	-0.4279	-0.1625	-0.3314	0.1006	0.3105	0.3414	0.0671	-0.3395	0.0419	0.1979	0.0203	0.1176	0.3428	0.0376	0.3475	-34.5535	32.3667	-27.5074
7	1.1433	0.3284	-1.2333	2.2831	-0.9668	2.3574	0.2386	0.0038	-0.2557	0.5162	0.0979	0.9611	-0.2304	0.2061	-0.2878	0.115	-0.0164	0.1706	0.1171	0.0809	0.4361	-41.6123	37.0543	-29.0588
8	2.4133	2.034	1.7405	5.9665	4.2829	6.0583	0.1151	0.378	-0.5123	0.241	0.5933	-0.7492	0.9386	0.1498	-0.7773	0.2163	0.0382	-0.211	0.1922	-0.2477	0.4652	-36.7423	44.0322	-62.0959
9	0.5709	0.1215	-0.9656	0.5827	-0.4824	1.6986	-0.2444	-0.1411	0.0674	-0.3066	-0.0453	-0.2189	0.4023	-0.0861	0.1383	0.1711	-0.0267	-0.039	0.2294	-0.0894	0.3007	-30.9015	58.8245	-38.6092
10	3.3352	-0.1553	0.6394	5.5052	0.6813	1.7758	-0.0744	0.0954	0.1886	-0.6574	-0.1306	-0.3106	-0.0369	0.1913	-0.0837	0.1278	-0.0334	-0.0812	0.1226	-0.1145	0.1385	-38.3909	52.7139	-54.5163
11	0.9301	-0.3879	-0.0236	0.8779	0.8908	0.9383	-0.1772	0.223	-0.1334	0.1582	-0.0605	0.6386	0.2215	-0.2312	0.2736	0.27	-0.1512	-0.0072	0.2417	-0.0833	0.3374	-30.6703	56.3525	-32.5425
12	1.2049	1.6698	-1.2512	3.4402	-2.6019	3.331	-0.1161	0.3009	0.0513	0.4513	0.0884	0.4275	-0.284	-0.581	0.0299	0.1259	0.0142	0.0317	0.1577	-0.1625	0.2317	-35.1349	61.3633	-33.3461
13	2.1525	0.8695	0.6702	0.8386	1.6647	4.8499	-0.9348	-0.0028	0.1801	0.0513	-0.0218	0.2343	0.3311	-0.5128	0.6064	0.2101	0.1477	0.0806	0.2941	-0.1683	0.5012	-37.5825	67.439	-30.5105
14	2.6863	0.6203	-0.0277	0.6938	-1.3255	4.6705	-0.0386	-0.5943	0.7009	-0.6875	0.1004	0.4639	0.967	0.0059	-0.3347	0.2123	0.1337	-0.0019	0.1902	0.0163	0.528	-31.7803	69.6892	-31.7742
15	2.0317	1.4495	-1.0507	1.2393	-0.1273	2.3282	-0.7194	0.5556	-0.2882	-0.2772	0.1541	-0.2872	-0.6505	-0.206	0.4826	0.2225	-0.0333	-0.129	0.1185	0.0335	0.3581	-11.7297	66.2451	-54.7607
16	0.6011	-0.8969	-0.4597	1.6709	0.1273	2.1234	-0.1349	0.1121	0.4364	-0.1222	0.1348	0.005	-0.1236	-0.3399	0.0033	0.2198	-0.1704	-0.1037	0.3295	0.1137	0.3906	-12.6048	67.6217	-44.7672
17	0.3871	-0.0055	0.727	1.8943	-2.6702	4.975	-0.2078	0.1944	-0.2105	0.0307	-0.2147	-0.7422	0.2577	-0.1563	0.3572	0.0341	0.021	-0.0807	0.2911	-0.141	0.3838	-11.1158	61.6534	-44.3275
18	3.5017	-3.4079	2.9243	6.13	-6.3616	2.0028	-0.3824	0.3201	0.5258	0.576	0.1825	-0.657	-1.4856	-0.7904	0.2423	0.3562	0.0736	-0.0268	0.1171	0.1711	0.4485	-16.4532	69.5321	-52.0447
19	0.2469	-0.6146	-0.5066	1.7303	1.1931	0.9015	-0.0457	-0.2579	0.5247	-0.0347	0.189	-0.2817	0.2059	0.1402	-0.0923	0.0265	0.0447	-0.0565	0.2336	-0.0846	0.432	-6.496	68.7041	-31.2822
20	3.4696	3.9535	1.0627	5.5399	0.069	1.6225	-0.0699	0.3303	-0.2683	0.6631	-0.1535	-1.0261	-0.477	0.1775	0.1058	0.2172	-0.1131	-0.2265	0.0948	-0.0054	0.7177	1.2629	73.0084	-34.3153
21	7.7385	-3.8514	-4.8109	2.6853	2.1814	4.1691	-0.5836	0.4001	1.1767	0.2745	0.2459	-0.5575	0.5748	-0.318	-0.4296	0.2072	-0.2681	0.1431	0.3411	-0.0621	0.6534	0.7194	69.1832	-32.2741
22	3.9322	-1.5433	-2.4752	7.9866	5.7649	4.8507	0.5064	-0.348	0.278	-1.9271	-0.2766	-0.3432	-1.6042	-0.2541	-0.3119	0.7508	0.1225	0.0596	1.3229	0.5327	0.6783	1.4297	56.0286	-64.7438
23	0.5095	-0.3228	-0.077	0.6148	0.9161	1.7653	0.1228	-0.1019	0.3895	-0.031	0.1584	-0.4652	-0.1261	0.3528	-0.2777	0.2847	0.0323	-0.0477	0.2228	-0.0085	0.525	6.3186	44.1008	-39.0998
24	0.8582	-0.6327	0.5766	0.4689	-0.4243	0.3875	-0.1262	0.4433	0.8149	0.432	0.0256	-1.3275	0.1301	0.0384	0.1124	0.3131	0.1969	0.1319	0.4452	-0.1081	1.0716	9.7985	50.2842	-41.9795
25	4.2803	-1.3464	-2.358	0.7296	-0.0083	3.926	0.4627	0.4388	1.6601	-1.0806	-0.0313	-0.9519	-0.1509	-0.0382	-0.5925	0.5262	0.1646	0.3541	0.5403	0.3191	0.8398	9.2923	54.266	-59.8571
26	1.2883	0.2569	-0.0575	2.712	-0.8071	2.0161	-0.5303	0.2545	0.2499	0.1262	0.3232	-0.7531	0.3442	-0.3291	0.0595	0.2047	-0.0047	0.0838	0.3058	0.1012	0.503	3.7853	46.6807	-39.3747
27	0.6986	0.9329	0.1351	1.7374	1.4771	2.7749	-0.2627	0.0887	0.2974	0.2974	0.4426	-0.4237	0.3115	0.6126	-0.0778	0.1091	0.1032	-0.1817	0.167	-0.0514	0.5101	11.7702	46.1361	-31.1126
28	0.7542	0.5819	-0.6384	0.4453	-0.4951	0.5287	-0.3313	-0.3984	-0.0126	0.1809	0.2475	-0.4587	-0.1125	-0.0318	0.1402	0.0735	0.1101	-0.1643	0.3898	-0.1105	0.5644	14.8837	40.0621	-30.8299
29	2.2628	-0.034	3.8029	6.8599	0.8119	6.6238	-0.0874	0.9172	0.1209	-1.895	0.8259	0.6117	1.0684	1.217	-0.4207	0.6788	-0.0416	0.0213	0.6709	0.0913	0.3779	-0.9192	30.4152	-62.828
30	1.1282	-1.1129	-0.4815	2.7412	1.964	1.5289	-0.2055	-0.3605	-0.1113	0.5876	0.2407	0.068	0.7753	-0.0458	-0.4262	0.1243	-0.0359	-0.0041	0.139	0.0805	0.066	-9.8651	24.3906	-35.268
31	4.2078	-0.3259	1.0895	0.8807	0.3498	1.8499	-0.2799	-0.3912	0.522	0.0085	0.5652	0.672	-0.2965	-0.3019	-0.0153	0.2004	0.0573	0.0881	0.1663	0.1645	0.2867	-4.349	26.434	-35.4176
32	1.2002	-0.2562	-1.5907	0.2229	0.1844	2.1641	0.0557	-0.2537	0.0758	0.0036	0.2065	-0.2572	0.1966	0.19	-0.2404	0.3036	-0.0315	0.082	0.396	-0.0314	0.3705	-3.91	26.3867	-49.4038
33	0.1974	-0.0832	0.5903	0.8158	0.2311	1.9676	0.1492	0.2172	-0.1105	0.0257	-0.0676	-0.3374	-0.1354	0.6964	0.032	0.1416	0.0307	0.0703	0.4038	-0.0169	0.5483	-3.4556	28.4584	-40.3132
34	1.3501	-0.2864	1.5913	1.1238	1.1071	3.6637	0.3709	-0.098	-0.4091	0.4651	-0.048	-0.0764	1.0555	-0.1402	-0.2325	0.2616	-0.0358	0.0044	0.2174	0.1084	0.2813	-6.7085	22.0255	-27.4671
35	2.4056	-1.4807	2.1492	1.8923	0.0383	3.7286	-0.8175	0.2896	0.7631	0.4093	-0.0431	0.4653	-0.6002	0.5596	0.8784	0.5119	0.0043	0.0194	0.0824	0.0733	0.4341	-11.1991	17.1289	-28.161
36	1.0997	0.2801	0.7382	1.6305	0.2377	0.6798	-0.1983	-0.4377	0.0028	0.1094	0.4109	-0.5022	-0.0798	-0.1511	-0.0227	0.2238	-0.0392	-0.0935	0.3748	-0.1285	0.2322	-46.4552	128.0904	-4.6794
37	1.289	0.12	0.4042	0.5134	-0.1425	0.6895	0.1878	-0.0405	0.0253	0.0916	-0.0064	-0.1191	-0.0953	0.0354	0.0993	0.0961	0.0395	-0.1003	0.1899	-0.0466	0.2648	-50.9133	115.7173	-30.1473
38	1.5583	1.2029	1.8618	1.7045	0.8565	2.7011	0.0551	0.4728	0.3819	-0.1435	0.298	0.4705	0.0555	1.0387	-0.245	0.1352	-0.0023	0.0559	0.2712	-0.0119	0.2991	-56.1102	122.8222	-11.6672
39	0.7523	0.6779	-0.1916	1.0446	0.596	1.2297	-0.1686	0.095	-0.2294	0.0705	-0.0855	0.044	0.0038	0.3735	0.0285	0.1558	0.0787	-0.1232	0.2341	-0.0411	0.2454	-48.735	119.2816	-22.0387
40	1.5235	0.1415	-0.3131	0.517	1.0733	2.4146	-0.2574	-0.245	0.3174	-0.2026	0.0564	-0.0648	-0.2607	0.4215	0.2204	0.1387	0.0586	0.0482	0.1731	-0.0505	0.4464	-48.9403	123.1698	-25.1892
41	0.3619	-0.5203	0.6546	0.6845	-1.1016	1.7573	-0.1627	0.0294	-0.0009	-0.1281	0.3922	0.3827	0.2503	-0.1301	-0.135	0.2602	-0.0492	-0.1059	0.2781	0.008	0.2911	-55.774	116.6857	-39.9289
42	3.4018	0.7341	-1.6997	1.6941	-1.7857	4.0674	-0.506	0.3501	-0.2763	0.1776	-0.4268	-0.3783	-0.2068	-0.0602	0.3039	0.0262	-0.0194	-0.0891	0.2695	0.0091	0.3286	-59.411	109.5962	-37.2921
43	1.7656	0.4132	-1.4746	1.868	-0.6479	2.5646	0.7356	0.2116	0.0167	0.4231	-0.2202	0.5537	-0.6297	-0.6443	-0.1311	0.3206	-0.0011	0.0527	0.4256	-0.0954	0.1918	-45.1864	103.3818	-6.4523
44	1.3267	-0.6396	1.1009	0.5441	0.1442	2.5226	-0.0795	-0.1896	0.1372	0.0484	0.0909	-0.058	0.1029	-0.4123	0.1125	0.0819	-0.0677	0.0739	0.2859	-0.1258	0.2275	-34.0599	98.1236	-32.3878
45	0.6891	-0.632	-0.2265	0.6693	-0.2384	1.2222	-0.045	-0.0421	-0.0882	0.0161	0.0421	-0.1019	-0.1054	0.317	-0.0209	0.1122	0.001	-0.0182	0.2304	-0.0558	0.1849	-39.5639	98.5192	-21.6243
46	3.6096	-2.2895	-3.2617	1.7953	1.9495	3.6847	0.2995	0.509	0.3778	-0.2273	-0.1857	-0.0718	0.0854	-0.8461	-0.0539	0.0141	-0.083	0.0342	0.1293	-0.0571	0.2654	-44.016	97.5754	-19.7017
47	0.7171	0.656	0.4967	0.8157	-0.1445	1.9491	0.0754	0.2519	-0.2608	-0.223	-0.1638	-0.0742	0.2602	0.373	0.0789	0.1146	0.098	-0.0021	0.1982	-0.097	0.2422	-36.6884	96.0469	-41.4862
48	0.8481	-1.8027	0.0487	6.7167	0.0388	0.0439	-0.1812	0.0043	0.3213	-0.6224	0.1558	-1.2066	-0.1089	-0.0732	-1.3045	0.3607	-0.0043	-0.0162	0.1171	-0.2015	0.4856	-27.3009	86.2427	-36.6344
49	3.1966	-3.1374	4.4102	5.306	-5.0958	8.9437	0.1151	-0.1936	0.4755	-0.6809	0.2323	-0.7445	0.3919	-0.0723	-0.2168	0.2797	0.1336	-0.0618	0.2109	-0.0938	0.28	-37.8149	94.2433	-47.4105
50	1.5829	0.7135	0.303	3.9004	-2.0359	2.7273	0.3636	0.1719	0.3199	0.3302	0.1255	0.5475	-0.0021	-0.6118	-0.3381	0.1993	0.0608	0.1409	0.2313	0.1247	0.1532	-21.3145	97.4905	-8.4034
51	0.3798	0.044	0.9229	-0.0052	0.1602	2.0014	0.2606	-0.0309	0.1595	-0.113	-0.0896	-0.0187	0.265	0.1495	-0.1053	0.1947	0.0447	0.0412	0.1781	0.0103	0.1746	-12.3874	108.9579	-33.115
52	4.1689	2.5032	-3.7976	1.7901	-2.5123	4.5387	-0.566	-0.5008	-0.809	-0.3392	-0.2745	-0.5748	0.3774	0.0558	0.3514	0.103	0.0658	-0.0972	0.3835	-0.027	0.3451	-12.6774	95.8938	-16.2734
53	0.383	0.4571	-0.3437	0.57	-0.1757	1.0463	-0.0066	-0.1708	0.2105	-0.4634	-0.0249	-0.1025	0.2741	0.1458	0.0484	0.2774	0.0102	0.0743	0.2712	-0.0205	0.3195	-16.2773	107.1634	-27.2689
54	0.2381	-0.1247	0.294	0.5935	0.4267	1.2923	-0.2149	0.0398	-0.3945	-0.0365	0.294	-0.0157	-0.1706	0.1751	-0.1024	0.2838	-0.0375	0.0609	0.3536	-0.0766	0.3382	-8.9374	109.0808	-40.028
55	2.5623	-1.1559	1.1947	0.8417	0.5521	4.2772	-0.2245	0.0483	0.6276	0.0876	0.0311	-0.3737	-0.4803	0.9684	-1.0574	-0.2542	0.1056	0.23	0.1554	-0.2052	0.0198	-5.7392	107.1601	-40.9546
56	2.42	1.0647	0.0659	1.7409	0.5666	1.0633	0.9189	-0.4677	0.2137	-0.2926	-0.68	-0.2255	0.1022	-0.4527	0.0994	0.1892	0.0404	0.1072	0.7494	-0.3211	0.4123	-11.4435	104.7287	-52.2154
57	3.2081	-0.9424	-2.2052	4.4237	3.0998	4.3327	-0.0219	-0.4525	-0.6051	-0.0774	-0.2055	1.0021	0.0504	-0.2365	0.4029	0.1924	-0.004	0.0347	0.1343	0.0054	0.2011	-8.3308	118.9431	-7.4038
58	0.9764	0.803	0.6017	1.0573	1.3941	2.29	0.0429	-0.0248	0.4009	0.0849	-0.3003	0.2666	-0.2363	-0.286	-0.1041	0.1662	-0.0092	0.0341	0.1465	0.0884	0.1652	-15.8737	134.1678	-31.0676
59	3.95	0.6193	1.7013	1.5581	-0.2198	4.5375	0.9744	0.8209	-0.1294	0.2871	0.5012	-0.0043	0.0821	0.6946	-0.8944	0.2331	0.0242	0.0424	0.1657	-0.0441	0.1621	-10.3862	130.9795	-27.8002
60	3.4179	0.0333	1.4695	1.1832	-0.7165	1.1199	0.2097	0.0625	0.1614	0.0734	-0.1771	0.0861	0.026	0.3839	-0.0778	0.2001	0.064	0.0334	0.265	0.0394	0.1455	-10.7083	127.2143	-19.8245
61	2.4151	0.3424	0.6482	0.7123	-0.6961	1.1169	0.0908	-0.5508	-0.4019	-0.346	0.1479	-0.3709	0.1654	-0.5403	-0.0819	0.0391	0.1653	0.097	0.4153	0.0312	0.3912	-12.7891	126.8051	-29.6017
62	1.2348	0.4832	0.225	0.3232	1.155	8.3689	-0.1767	0.1622	0.2056	-0.2964	-0.1906	-0.1912	-1.3332	0.2163	-1.3174	0.3893	-0.1289	0.0802	0.1797	0.1966	0.2452	-11.8819	135.9935	-41.2373
63	0.5071	-0.258	0.1016	1.4816	0.3073	2.3239	-0.3827	0.3015	0.2426	0.1503	-0.1644	0.193	0.162	-0.0926	0.0593	0.2657	-0.137	0.0262	0.0564	0.1187	0.2459	-13.6974	143.2763	-38.0053
64	2.335	-2.2545	0.3821	2.5438	0.156	2.3141	-0.162	-0.2224	-0.0188	0.392	0.3716	0.0633	0.7112	0.3998	0.0509	0.3329	-0.0116	-0.0896	0.1647	0.0899	0.3725	-26.3066	136.3098	-5.3614
65	0.129	0.4591	-0.2185	1.3173	0.4836	3.3615	-0.0994	-0.064	0.1178	-0.1085	0.187	-0.3729	-0.7294	0.3226	0.3668	0.2207	0.101	-0.0819	0.2019	0.1753	0.2289	-39.939	137.6476	-32.4872
66	1.5683	0.059	0.6296	1.4044	0.7589	1.088	0.2405	0.3043	0.3567	-0.0978	-0.4545	0.0097	0.1681	-0.0581	0.0739	0.2981	0.072	0.0198	0.4055	0.0673	0.2478	-30.0491	143.7213	-12.4376
67	1.3575	0.8721	0.9872	0.6752	0.9066	1.2226	0.0327	0.139	0.4237	0.0335	-0.025	0.0754	0.125	0.0816	-0.0235	0.1769	-0.0429	0.0154	0.116	0.0716	0.2943	-35.4195	135.4176	-25.0578
68	0.472	0.3758	-0.5674	0.3148	-0.4315	0.6236	-0.1131	0.2204	0.113	0.1249	0.0061	0.1631	-0.0885	-0.1067	0.0326	0.1403	0.0343	-0.0414	0.1554	0.0231	0.1711	-41.0219	141.0223	-36.1652
69	3.6984	-0.821	-4.3498	1.7734	-0.2623	6.7245	-0.0508	0.8321	-0.4908	-0.2441	-0.4908	0.1604	-0.5528	-1.0214	-0.1309	0.1998	0.1152	-0.1698	0.3539	0.0105	0.3625	-46.2017	142.8621	-37.4189
70	1.5989	0.6408	-2.6088	1.8137	-2.1156	6.8167	0.0142	-0.3177	0.7666	0.0358	0.0938	0.0053	0.1595	0.8424	0.0136	0.2816	0.1495	-0.0142	0.1413	-0.0007	0.4473	-44.6403	142.6072	-39.5332

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 1:14)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 15:48)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 49:59)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 60:102)
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 103:114)
6	X-RAY DIFFRACTION	6	(CHAIN A AND RESID 115:184)
7	X-RAY DIFFRACTION	7	(CHAIN A AND RESID 185:205)
8	X-RAY DIFFRACTION	8	(CHAIN B AND RESID 1:13)
9	X-RAY DIFFRACTION	9	(CHAIN B AND RESID 14:56)
10	X-RAY DIFFRACTION	10	(CHAIN B AND RESID 57:89)
11	X-RAY DIFFRACTION	11	(CHAIN B AND RESID 90:137)
12	X-RAY DIFFRACTION	12	(CHAIN B AND RESID 138:173)
13	X-RAY DIFFRACTION	13	(CHAIN B AND RESID 174:184)
14	X-RAY DIFFRACTION	14	(CHAIN B AND RESID 185:205)
15	X-RAY DIFFRACTION	15	(CHAIN C AND RESID 1:38)
16	X-RAY DIFFRACTION	16	(CHAIN C AND RESID 39:73)
17	X-RAY DIFFRACTION	17	(CHAIN C AND RESID 74:101)
18	X-RAY DIFFRACTION	18	(CHAIN C AND RESID 102:114)
19	X-RAY DIFFRACTION	19	(CHAIN C AND RESID 115:173)
20	X-RAY DIFFRACTION	20	(CHAIN C AND RESID 174:186)
21	X-RAY DIFFRACTION	21	(CHAIN C AND RESID 187:205)
22	X-RAY DIFFRACTION	22	(CHAIN D AND RESID 1:13)
23	X-RAY DIFFRACTION	23	(CHAIN D AND RESID 14:52)
24	X-RAY DIFFRACTION	24	(CHAIN D AND RESID 53:57)
25	X-RAY DIFFRACTION	25	(CHAIN D AND RESID 58:81)
26	X-RAY DIFFRACTION	26	(CHAIN D AND RESID 82:129)
27	X-RAY DIFFRACTION	27	(CHAIN D AND RESID 130:172)
28	X-RAY DIFFRACTION	28	(CHAIN D AND RESID 173:205)
29	X-RAY DIFFRACTION	29	(CHAIN E AND RESID 1:17)
30	X-RAY DIFFRACTION	30	(CHAIN E AND RESID 18:47)
31	X-RAY DIFFRACTION	31	(CHAIN E AND RESID 48:58)
32	X-RAY DIFFRACTION	32	(CHAIN E AND RESID 59:99)
33	X-RAY DIFFRACTION	33	(CHAIN E AND RESID 100:125)
34	X-RAY DIFFRACTION	34	(CHAIN E AND RESID 126:172)
35	X-RAY DIFFRACTION	35	(CHAIN E AND RESID 173:205)
36	X-RAY DIFFRACTION	36	(CHAIN F AND RESID 1:13)
37	X-RAY DIFFRACTION	37	(CHAIN F AND RESID 14:53)
38	X-RAY DIFFRACTION	38	(CHAIN F AND RESID 54:71)
39	X-RAY DIFFRACTION	39	(CHAIN F AND RESID 72:95)
40	X-RAY DIFFRACTION	40	(CHAIN F AND RESID 96:121)
41	X-RAY DIFFRACTION	41	(CHAIN F AND RESID 122:174)
42	X-RAY DIFFRACTION	42	(CHAIN F AND RESID 175:205)
43	X-RAY DIFFRACTION	43	(CHAIN G AND RESID 1:13)
44	X-RAY DIFFRACTION	44	(CHAIN G AND RESID 14:52)
45	X-RAY DIFFRACTION	45	(CHAIN G AND RESID 53:101)
46	X-RAY DIFFRACTION	46	(CHAIN G AND RESID 102:114)
47	X-RAY DIFFRACTION	47	(CHAIN G AND RESID 115:173)
48	X-RAY DIFFRACTION	48	(CHAIN G AND RESID 174:193)
49	X-RAY DIFFRACTION	49	(CHAIN G AND RESID 194:205)
50	X-RAY DIFFRACTION	50	(CHAIN H AND RESID 1:13)
51	X-RAY DIFFRACTION	51	(CHAIN H AND RESID 14:53)
52	X-RAY DIFFRACTION	52	(CHAIN H AND RESID 54:77)
53	X-RAY DIFFRACTION	53	(CHAIN H AND RESID 78:113)
54	X-RAY DIFFRACTION	54	(CHAIN H AND RESID 114:160)
55	X-RAY DIFFRACTION	55	(CHAIN H AND RESID 161:196)
56	X-RAY DIFFRACTION	56	(CHAIN H AND RESID 197:205)
57	X-RAY DIFFRACTION	57	(CHAIN I AND RESID 1:14)
58	X-RAY DIFFRACTION	58	(CHAIN I AND RESID 15:48)
59	X-RAY DIFFRACTION	59	(CHAIN I AND RESID 49:62)
60	X-RAY DIFFRACTION	60	(CHAIN I AND RESID 63:97)
61	X-RAY DIFFRACTION	61	(CHAIN I AND RESID 98:125)
62	X-RAY DIFFRACTION	62	(CHAIN I AND RESID 126:174)
63	X-RAY DIFFRACTION	63	(CHAIN I AND RESID 175:205)
64	X-RAY DIFFRACTION	64	(CHAIN J AND RESID 1:17)
65	X-RAY DIFFRACTION	65	(CHAIN J AND RESID 18:53)
66	X-RAY DIFFRACTION	66	(CHAIN J AND RESID 54:81)
67	X-RAY DIFFRACTION	67	(CHAIN J AND RESID 82:112)
68	X-RAY DIFFRACTION	68	(CHAIN J AND RESID 113:167)
69	X-RAY DIFFRACTION	69	(CHAIN J AND RESID 168:190)
70	X-RAY DIFFRACTION	70	(CHAIN J AND RESID 191:205)

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