PDB-5vid: Receptor binding domain of BoNT/B in complex with mini-protein bi...

ID or keywords:

Entry

Database: PDB / ID: 5vid

Title

Receptor binding domain of BoNT/B in complex with mini-protein binder Bot.0671.2

Components

Bot.0671.2
Botulinum neurotoxin type B

Keywords

TOXIN / mini-protein binder /

inhibitor

Function / homology

Function and homology information

Toxicity of botulinum toxin type B (botB) /

bontoxilysin / host cell presynaptic membrane / host cell cytoplasmic vesicle / host cell cytosol / protein transmembrane transporter activity /

metalloendopeptidase activity /

toxin activity /

lipid binding / host cell plasma membrane ...
Similarity search - Function

Biological species

Clostridium botulinum (bacteria)
unidentified (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.75 Å

Authors

Jin, R. / Lam, K. / Yao, G.

Citation

Journal: Nature / Year: 2017
Title: Massively parallel de novo protein design for targeted therapeutics.
Authors: Chevalier, A. / Silva, D.A. / Rocklin, G.J. / Hicks, D.R. / Vergara, R. / Murapa, P. / Bernard, S.M. / Zhang, L. / Lam, K.H. / Yao, G. / Bahl, C.D. / Miyashita, S.I. / Goreshnik, I. / ...

History

Deposition	Apr 15, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 20, 2017	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2017	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Oct 4, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5vid.cif.gz	944.6 KB	Display	PDBx/mmCIF format
PDB format	pdb5vid.ent.gz	792.7 KB	Display	PDB format
PDBx/mmJSON format	5vid.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/vi/5vid ftp://data.pdbj.org/pub/pdb/validation_reports/vi/5vid	HTTPS FTP

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Related structure data

Related structure data	5vliC 5vmrC 2nm1S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1owr-1 5ocm-1 3duv-d 6hdr-d 3sf4-1 5k0s-2 5k0t-2 4mvy-2 4lq1-2 5xet-d 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) 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

5vliC

5vmrC

2nm1S

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

D: Botulinum neurotoxin type B

B: Botulinum neurotoxin type B

C: Botulinum neurotoxin type B

A: Botulinum neurotoxin type B

E: Botulinum neurotoxin type B

F: Bot.0671.2

G: Bot.0671.2

H: Bot.0671.2

I: Bot.0671.2

293 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

D: Botulinum neurotoxin type B

G: Bot.0671.2

defined by author&software
Evidence: gel filtration
60.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Botulinum neurotoxin type B

H: Bot.0671.2

defined by author&software
Evidence: gel filtration
60.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Botulinum neurotoxin type B

I: Bot.0671.2

defined by author&software
Evidence: gel filtration
60.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

A: Botulinum neurotoxin type B

F: Bot.0671.2

defined by author&software
Evidence: gel filtration
60.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Botulinum neurotoxin type B

defined by software
52.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	140.887, 87.314, 148.455
Angle α, β, γ (deg.)	90.00, 114.53, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Botulinum neurotoxin type B / BoNT/B / Bontoxilysin-B Mass: 52534.145 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Clostridium botulinum (bacteria) / Gene: botB / Production host: Escherichia coli (E. coli) / References: UniProt: P10844, bontoxilysin
#2: Protein	Bot.0671.2 Mass: 7601.563 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) unidentified (others) / Production host: Escherichia coli (E. coli)
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 74 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.83 Å³/Da / Density % sol: 56.6 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / Details: 100 mM Tris, pH 8.0, 25 % PEG 400

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.97918 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Aug 19, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97918 Å / Relative weight: 1
Reflection	Resolution: 2.75→87.31 Å / Num. obs: 85598 / % possible obs: 100 % / Redundancy: 3.8 % / R_merge(I) obs: 0.143 / Net I/σ(I): 8.1
Reflection shell	Resolution: 2.75→2.8 Å / Redundancy: 3.8 % / R_merge(I) obs: 0.803 / Mean I/σ(I) obs: 2 / Num. unique obs: 4495 / CC_1/2: 0.701 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2NM1

2nm1

Resolution: 2.75→67.529 Å / SU ML: 0.33 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.37

	R_factor	Num. reflection	% reflection
R_free	0.232	4279	5 %
R_work	0.2187	-	-
obs	0.2194	85554	99.94 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 2.75→67.529 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18903	0	0	74	18977

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.01	19429
X-RAY DIFFRACTION	f_angle_d	1.267	26174
X-RAY DIFFRACTION	f_dihedral_angle_d	12.659	7283
X-RAY DIFFRACTION	f_chiral_restr	0.062	2696
X-RAY DIFFRACTION	f_plane_restr	0.007	3335

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 (%)
2.75-2.7813	0.3239	159	0.3291	2625	X-RAY DIFFRACTION	100
2.7813-2.814	0.3084	151	0.3186	2742	X-RAY DIFFRACTION	100
2.814-2.8483	0.3261	133	0.3051	2646	X-RAY DIFFRACTION	100
2.8483-2.8844	0.2811	136	0.298	2681	X-RAY DIFFRACTION	100
2.8844-2.9223	0.2815	142	0.287	2719	X-RAY DIFFRACTION	100
2.9223-2.9623	0.2613	140	0.2863	2701	X-RAY DIFFRACTION	100
2.9623-3.0047	0.274	140	0.2759	2719	X-RAY DIFFRACTION	100
3.0047-3.0495	0.2664	151	0.2723	2636	X-RAY DIFFRACTION	100
3.0495-3.0972	0.3012	138	0.2656	2724	X-RAY DIFFRACTION	100
3.0972-3.1479	0.3212	134	0.2822	2706	X-RAY DIFFRACTION	100
3.1479-3.2022	0.3059	152	0.2691	2697	X-RAY DIFFRACTION	100
3.2022-3.2604	0.2517	137	0.2619	2688	X-RAY DIFFRACTION	100
3.2604-3.3232	0.3173	143	0.2653	2703	X-RAY DIFFRACTION	100
3.3232-3.391	0.241	138	0.2581	2702	X-RAY DIFFRACTION	100
3.391-3.4647	0.2387	142	0.2477	2702	X-RAY DIFFRACTION	100
3.4647-3.5453	0.2744	134	0.2371	2687	X-RAY DIFFRACTION	100
3.5453-3.634	0.2549	153	0.2258	2714	X-RAY DIFFRACTION	100
3.634-3.7322	0.2605	168	0.2265	2676	X-RAY DIFFRACTION	100
3.7322-3.842	0.2155	113	0.2212	2715	X-RAY DIFFRACTION	100
3.842-3.966	0.2212	133	0.2019	2740	X-RAY DIFFRACTION	100
3.966-4.1077	0.2135	140	0.2052	2699	X-RAY DIFFRACTION	100
4.1077-4.2722	0.221	138	0.187	2714	X-RAY DIFFRACTION	100
4.2722-4.4666	0.1891	142	0.176	2707	X-RAY DIFFRACTION	100
4.4666-4.702	0.1677	139	0.1593	2738	X-RAY DIFFRACTION	100
4.702-4.9965	0.1576	137	0.1631	2720	X-RAY DIFFRACTION	100
4.9965-5.3822	0.1876	144	0.1782	2731	X-RAY DIFFRACTION	100
5.3822-5.9235	0.2022	142	0.1868	2747	X-RAY DIFFRACTION	100
5.9235-6.78	0.2082	149	0.193	2739	X-RAY DIFFRACTION	100
6.78-8.5393	0.2241	161	0.1969	2741	X-RAY DIFFRACTION	100
8.5393-67.5494	0.2015	150	0.1938	2816	X-RAY DIFFRACTION	99

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	1.0254	-1.1101	-0.1426	1.323	-0.074	1.635	0.1624	0.1295	-0.0145	-0.6917	-0.0432	0.385	-0.0588	-0.2887	0	0.4111	0.1172	-0.1325	0.4385	-0.0337	0.4612	3.6633	18.8512	49.4135
2	0.3499	0.2974	0.3195	0.4909	-0.6662	1.1808	0.1504	-0.3699	-0.0251	-0.4681	-0.0154	0.5677	-0.1208	-0.3625	0.0055	0.114	0.0535	-0.0983	0.4142	-0.0152	0.4771	4.713	18.879	59.5068
3	2.7457	-0.6826	0.0869	1.1015	-0.6851	1.1248	0.0435	-0.2719	-0.3242	-0.0324	0.0734	0.3547	-0.0132	-0.3355	0.019	0.0976	0.0175	0.0158	0.4025	0.0029	0.3961	8.4785	13.0777	66.7082
4	1.0955	-0.7691	-0.4354	1.8648	0.7827	1.7735	0.0235	0.053	0.088	-0.1499	0.0064	-0.2718	0.0324	0.1777	0.0016	0.135	0.0017	-0.0129	0.2322	0.0164	0.2735	35.6652	5.545	59.7221
5	1.7392	-0.6428	-0.0623	0.9191	0.33	1.2554	-0.1298	0.4316	0.7314	-0.5587	-0.1046	0.1316	-0.5323	-0.2496	-0.0636	0.4651	0.0961	-0.0316	0.4069	0.062	0.4447	34.9039	2.708	42.4141
6	0.4773	0.2816	0.4018	1.6911	0.6015	1.0036	-0.1866	0.3488	-0.3073	-0.1601	0.0905	-0.0567	0.2968	-0.0423	-0.0013	0.2758	0.0787	-0.0031	0.3271	-0.0367	0.3277	36.0218	-9.1639	47.6043
7	2.1979	-0.9014	-0.1231	1.4099	0.3968	-0.417	0.1471	0.0164	-0.3206	-0.1567	-0.0875	0.0799	0.0578	-0.0887	0.0222	0.2614	0.019	0.0343	0.297	0.004	0.3183	34.0785	-8.3281	55.8291
8	0.6691	-0.1949	-0.2054	0.2921	-0.0875	0.3145	0.1252	0.6707	-0.1305	-0.4126	-0.1386	-0.5466	0.0235	0.7831	-0	0.7477	0.2749	0.0644	0.9637	0.0397	0.6132	41.7442	-18.48	-1.936
9	0.4549	0.1789	-0.3745	0.1896	-0.4516	0.9273	0.1923	0.2936	-0.2538	0.0923	-0.1554	-0.3109	0.4366	1.0378	-0.0021	0.7435	0.1648	0.02	0.6383	0.0064	0.5081	35.4995	-20.1686	5.3227
10	0.6173	-0.0148	-0.7492	0.4598	-0.0261	1.5233	0.4039	-0.3956	-0.15	0.2579	-0.3045	-0.1484	0.5764	0.1692	0.0016	0.7153	0.0632	-0.0835	0.3596	0.0009	0.4495	22.0196	-24.1002	12.1922
11	1.2688	0.5508	-0.3965	1.1733	-0.1404	0.6326	-0.1055	-0.3312	0.1034	0.37	-0.0658	-0.2668	0.0545	0.1929	0	0.6153	0.0677	-0.0334	0.4611	0.0621	0.3724	28.8323	-12.6406	15.7647
12	0.422	-0.2802	-0.3208	0.7346	-0.1935	0.4802	0.1177	-0.3269	-0.3241	0.6524	-0.0896	-0.0842	0.3011	0.3473	0.0005	0.9239	0.1902	-0.1674	0.7272	0.0423	0.6721	34.6179	-22.888	14.1861
13	0.8356	-0.4816	0.1939	1.653	-0.4432	1.6128	-0.0322	0.1757	0.0368	0.0514	-0.1112	-0.2751	0.0133	0.472	-0	0.6004	0.0597	0.006	0.3818	0.0306	0.3534	24.8184	-6.8254	-1.9524
14	0.5552	0.3153	1.1519	1.1061	-0.0435	0.6075	0.0585	0.1499	0.0719	-0.1093	-0.0514	0.2947	0.3564	-0.1708	0.0012	0.6104	0.0841	-0.0239	0.3153	0.0091	0.3842	4.0066	-10.8746	-3.667
15	1.0917	-1.0185	-0.2532	0.6548	0.3062	0.8811	0.0551	0.5634	-0.267	-0.3995	0.023	0.0866	0.3047	0.3307	0.0004	0.6699	0.0774	0.0107	0.5258	0.039	0.3437	14.7767	-6.0388	-21.3691
16	1.0424	0.3313	0.0339	0.3341	-0.0233	0.1882	0.1783	0.4377	0.3637	-0.1793	-0.0643	-0.023	0.0027	-0.0334	-0	0.5959	0.0248	-0.0272	0.4179	0.0649	0.3678	6.1492	6.3121	-21.6049
17	1.5325	-0.7045	1.4664	2.3689	-0.1545	1.8925	0.1872	-0.1444	0.341	-0.0935	-0.1257	-0.001	0.0983	0.3299	0.0002	0.5292	0.0691	0.0146	0.3322	0.0244	0.3405	10.8921	6.252	-11.4926
18	1.4865	-0.1818	-0.3731	0.2297	-0.5377	0.7011	-0.2347	0.0406	0.1525	0.1705	0.1538	-0.1399	-0.0715	0.0761	0	0.5736	0.0813	-0.0138	0.3351	0.0015	0.285	14.695	1.2662	-4.4471
19	2.5385	-0.024	0.0801	2.1073	0.3835	2.4472	0.0789	-0.0549	0.3078	-0.4377	-0.0278	-0.4459	-0.4749	0.2993	0.0022	0.6375	-0.0101	0.1011	0.2801	0.0097	0.4801	22.4514	20.329	20.5283
20	2.6853	-0.6755	0.5185	1.9052	1.0782	1.3875	0.1126	-0.0892	0.1759	-0.3931	-0.0028	-0.5221	-0.0565	0.35	-0.0007	0.5991	-0.0212	-0.0044	0.4182	-0.0167	0.4736	22.9939	16.4174	23.6932
21	2.177	1.6784	-0.3207	2.1778	0.4458	1.1985	-0.013	0.2375	0.125	-0.4118	0.0643	0.2892	-0.1562	-0.3049	0.0003	0.4827	0.1116	-0.112	0.3394	-0.0542	0.3623	-2.7586	2.6158	18.4311
22	1.0178	-0.0395	0.1141	1.9279	-0.3537	2.0176	0.0466	-0.3814	-0.0854	0.2721	-0.2553	0.4828	0.3249	-0.4511	-0	0.5842	-0.0958	0.0391	0.4734	-0.0976	0.4379	-6.2689	-6.8389	34.4453
23	3.2883	0.7007	-1.3517	2.3084	-0.3463	0.7786	0.1441	-0.398	-0.0799	0.1833	-0.1965	0.279	0.3626	-0.0513	0	0.556	-0.0258	-0.0212	0.3654	0.028	0.3936	0.7591	-12.2395	25.6381
24	1.3796	0.7235	0.6631	0.4218	0.2384	1.0131	0.2099	-0.0768	-0.3614	-0.6003	-0.0935	-0.2854	0.1333	0.0393	0	0.4838	0.0447	-0.0124	0.3587	-0.0139	0.3566	7.3681	-4.5914	23.5263
25	2.3699	0.4095	0.9961	1.998	-0.1141	2.6768	0.1961	0.278	-0.7016	-0.3122	-0.0319	-0.5814	0.7218	0.7394	0.0149	0.4623	0.1609	0.0667	0.4852	-0.0626	0.7441	65.7101	15.4091	52.9794
26	0.4272	0.366	-0.2213	0.4524	0.1067	0.6872	-0.036	-0.6106	-1.1017	0.5911	-0.0505	-0.1021	0.535	0.5847	-0	0.4554	0.1677	-0.033	0.7135	0.1787	0.829	68.2365	16.2859	68.1644
27	0.6188	0.2224	-0.8003	0.6936	-0.0777	0.7998	0.2156	-0.1202	0.073	0.047	-0.1527	-0.6012	-0.0602	0.6222	-0.0006	0.3079	0.0443	-0.0573	0.5217	0.0035	0.5971	65.1466	29.1611	62.7983
28	0.2391	-0.1077	-0.3918	0.2799	0.0805	0.6767	0.325	-0.339	-0.4666	0.6816	-0.0636	-0.1521	0.9213	0.404	0	0.6588	0.1713	-0.0694	0.829	0.0658	1.0397	66.2966	11.8954	61.7825
29	0.5461	-0.1283	-0.2467	0.3924	-0.224	0.2088	0.19	0.3678	-0.0679	-0.6515	-0.3221	-0.7777	0.079	0.8438	-0.0245	0.2198	0.0439	0.0909	0.6211	0.1455	0.817	69.7865	29.4321	51.0863
30	1.3199	-0.3521	0.1286	1.466	-1.1166	1.3488	-0.011	0.0767	-0.0841	-0.1237	0.0342	0.0824	0.054	-0.1734	-0	0.3134	0.0174	-0.0165	0.2328	-0.0783	0.3631	43.4468	37.0873	49.7882
31	0.4461	-0.3724	0.2583	1.0319	-0.0216	1.3649	-0.2722	0.2629	-0.3503	-0.9718	0.0987	0.1229	0.2522	0.1873	-0.0002	0.5906	0.0355	0.0129	0.3928	-0.0903	0.4224	46.9743	40.4282	33.7019
32	0.9937	0.8598	-0.7578	1.2319	-0.0524	1.0723	0.1033	0.3087	0.0821	-0.6126	0.0055	-0.0502	-0.2669	0.2776	0.0212	0.4501	0.0345	0.0376	0.3903	-0.0207	0.3486	49.2979	50.8268	37.8287
33	2.5712	-0.3296	2.4327	3.923	-0.3594	2.5377	0.0026	0.031	0.3332	-0.4553	-0.0041	0.0723	-0.0742	0.4202	-0.0008	0.2933	-0.008	-0.0426	0.2795	0.0254	0.3497	45.6066	54.5766	44.1733
34	1.8771	-0.9608	-0.7593	0.7992	-0.4099	1.6737	-0.0708	0.0053	0.2807	-0.1497	0.0724	-0.1562	-0.2171	0.388	0	0.2612	-0.0409	0.007	0.3163	-0.0153	0.2859	54.8503	44.2283	49.0913
35	1.5323	0.3515	-0.3265	1.6185	1.138	1.5816	-0.3122	-0.7918	0.1502	1.299	0.3063	-0.4808	0.1895	0.3075	0.0002	0.1114	0.0767	0.2308	1.8037	-0.2382	0.675	-33.1255	46.6592	62.8358
36	1.5037	-0.7941	1.1635	0.5797	-0.7954	6.6558	-0.4025	-0.3728	0.6606	0.1091	0.5045	-0.5857	-1.8744	0.5434	-0.0894	0.2729	-0.1697	0.0852	1.7957	-0.4772	1.0648	-24.4137	58.9892	59.1231
37	1.572	0.0091	-0.4036	2.0418	-0.3443	2.3275	0.0511	-0.7677	0.1699	0.1062	0.143	-0.782	0.3344	0.5606	0.0045	0.3406	0.0055	0.0766	1.4047	-0.2153	0.821	-25.5355	46.3583	54.4433
38	1.8698	-0.2431	0.0629	0.8273	0.1526	1.8541	0.1285	0.0556	0.0307	-0.5682	-0.4525	0.6141	-0.0928	-0.3555	-0.0008	0.7137	-0.0783	0.1387	1.0579	-0.0203	0.6068	-43.5281	38.5155	34.7729
39	0.4793	0.0779	0.2147	1.0396	0.277	0.2567	-0.3538	0.0611	-0.5179	-0.0755	0.115	0.0891	1.1592	-0.297	0	1.2254	-0.2626	0.2671	1.2538	-0.018	0.8667	-40.7896	21.2203	34.5695
40	1.0189	0.029	-0.4461	0.3766	0.428	0.6275	-0.0211	0.4805	-0.3542	0.1968	-0.1269	0.566	0.882	-0.1131	0	0.9071	-0.2356	0.174	1.071	-0.0803	0.7072	-36.8451	29.0429	21.4569
41	0.2411	0.2048	0.0558	0.5263	-0.3958	1.0204	1.0213	-0.0345	-0.785	-0.5548	-0.019	0.046	2.7366	0.2334	0.1497	-0.4071	-0.0793	1.1704	1.2782	0.0802	-0.3307	-31.6216	32.2297	35.199
42	0.2873	-0.0151	-0.1962	0.3159	-0.1962	0.2353	0.2393	0.1123	0.1573	-0.6462	-0.061	1.0729	0.4142	-0.4148	0.0055	0.5891	0.0934	-0.1074	0.4292	0.007	0.4749	31.2525	53.7022	35.0967
43	0.7133	0.556	-0.3454	0.7781	-0.3046	0.3947	-0.1242	0.536	0.3263	-0.6683	0.0609	1.554	-0.7576	-0.8601	0.0022	0.8333	0.1163	-0.2336	0.6307	-0.0296	0.639	28.933	61.8005	31.8704
44	0.0968	-0.0059	-0.0692	0.0215	-0.0403	0.0469	-0.0195	0.2278	-0.0109	0.0269	-0.3757	0.7176	0.0554	-1.0407	0	0.7963	0.009	-0.2847	0.9416	-0.0504	1.7969	20.6963	60.7476	36.3145
45	0.5834	0.3571	0.0687	1.1474	-0.295	0.3262	-0.2835	0.4812	-0.1979	-0.686	0.1604	-1.4284	0.5558	0.4474	-0.0094	0.5548	0.1293	0.0672	0.5967	-0.0347	0.6633	55.3295	-11.6666	46.5984
46	0.0024	-0.0157	-0.014	-0.0011	0.0224	0.0131	-0.7071	-0.143	-0.0771	-0.0122	-0.5774	-1.4136	0.1606	1.0962	0	0.8022	0.0016	0.0682	1.4698	0.1591	1.6305	65.5357	-10.3729	46.756
47	0.1966	-0.1892	0.0152	0.2749	-0.0548	0.0415	-0.2955	0.3941	-0.3439	-0.285	0.1545	1.0542	0.4693	-0.4284	-0.0116	0.8037	0.0324	-0.2142	0.6172	-0.0263	0.5439	-5.3174	2.5356	-24.4283
48	0.0615	0.0489	0.0797	0.0336	0.0656	0.1053	0.114	0.5517	0.7429	-0.517	0.2661	0.9483	-0.2166	-1.364	0	0.9557	-0.0244	-0.1651	0.744	0.2022	0.998	-8.4553	10.6599	-27.282
49	0.0135	-0.0149	0.013	0.0594	0.0357	0.0361	-0.2665	-0.5354	-0.8779	-0.0387	-0.1211	0.7213	0.3816	0.0417	-0	1.1428	-0.1425	-0.4899	1.4246	0.253	1.6081	-15.3421	5.8075	-28.6161
50	0.1692	-0.5102	0.2906	1.9473	-0.9887	0.5122	0.1062	-0.7889	0.4165	0.1055	0.1524	1.5753	0.2522	-0.9161	0.2017	0.5139	-0.1508	0.1083	0.852	-0.1869	0.6955	-18.721	-14.9024	27.336
51	0.4111	-0.2356	0.2786	0.1288	-0.1404	0.2035	-0.0571	-1.3563	-0.8773	0.7187	-0.9773	0.8396	0.1145	-0.9333	0.0062	0.9757	-0.1372	0.3256	0.8944	-0.1856	0.6892	-20.3858	-23.4114	29.3193
52	0.0213	0.0042	0.0155	0.0211	0.0354	0.0207	-0.0586	-0.1593	-0.2709	-0.11	0.3368	0.1234	0.177	-0.3255	0.0002	1.0788	0.066	0.384	1.3635	-0.5124	1.5462	-31.2024	-23.1704	31.2122
53	0.0019	-0.0103	-0.0119	0.0083	-0.0087	0.0233	-0.1133	-0.2821	0.1691	0.4879	0.1159	0.5959	-0.3418	-0.7065	0	0.9912	-0.0304	-0.5693	1.2266	-0.1951	2.1337	-28.6159	-20.4064	22.6524

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'D' and (resid 863 through 897 )
2	X-RAY DIFFRACTION	2	chain 'D' and (resid 898 through 934 )
3	X-RAY DIFFRACTION	3	chain 'D' and (resid 935 through 1089 )
4	X-RAY DIFFRACTION	4	chain 'D' and (resid 1090 through 1149 )
5	X-RAY DIFFRACTION	5	chain 'D' and (resid 1150 through 1181 )
6	X-RAY DIFFRACTION	6	chain 'D' and (resid 1182 through 1221 )
7	X-RAY DIFFRACTION	7	chain 'D' and (resid 1222 through 1291 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 862 through 897 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 898 through 934 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 935 through 957 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 958 through 1027 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 1028 through 1053 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 1054 through 1112 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 1113 through 1149 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 1150 through 1181 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 1182 through 1211 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 1212 through 1260 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 1261 through 1291 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 862 through 1027 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 1028 through 1089 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 1090 through 1149 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 1150 through 1211 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 1212 through 1260 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 1261 through 1291 )
25	X-RAY DIFFRACTION	25	chain 'A' and (resid 863 through 957 )
26	X-RAY DIFFRACTION	26	chain 'A' and (resid 958 through 988 )
27	X-RAY DIFFRACTION	27	chain 'A' and (resid 989 through 1027 )
28	X-RAY DIFFRACTION	28	chain 'A' and (resid 1028 through 1053 )
29	X-RAY DIFFRACTION	29	chain 'A' and (resid 1054 through 1089 )
30	X-RAY DIFFRACTION	30	chain 'A' and (resid 1090 through 1149 )
31	X-RAY DIFFRACTION	31	chain 'A' and (resid 1150 through 1181 )
32	X-RAY DIFFRACTION	32	chain 'A' and (resid 1182 through 1221 )
33	X-RAY DIFFRACTION	33	chain 'A' and (resid 1222 through 1260 )
34	X-RAY DIFFRACTION	34	chain 'A' and (resid 1261 through 1291 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 863 through 957 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 958 through 988 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 989 through 1089 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 1090 through 1148 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 1149 through 1221 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 1222 through 1260 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 1261 through 1291 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 1 through 12 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 13 through 29 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 30 through 40 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 2 through 25 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 26 through 40 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 1 through 12 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 13 through 24 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 25 through 40 )
50	X-RAY DIFFRACTION	50	chain 'I' and (resid 2 through 12 )
51	X-RAY DIFFRACTION	51	chain 'I' and (resid 13 through 25 )
52	X-RAY DIFFRACTION	52	chain 'I' and (resid 26 through 31 )
53	X-RAY DIFFRACTION	53	chain 'I' and (resid 32 through 40 )

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