PDB-6c6x: Crystal structure of Middle-East Respiratory Syndrome (MERS) coro...

ID or keywords:

Entry

Database: PDB / ID: 6c6x

Title

Crystal structure of Middle-East Respiratory Syndrome (MERS) coronavirus neutralizing antibody JC57-14 isolated from a vaccinated rhesus macaque.

Components

JC57-14 Heavy chain
JC57-14 Light chain

Keywords

IMMUNE SYSTEM /

antibody /

neutralizing /

vaccine

Function / homology

Immunoglobulins /

Immunoglobulin-like /

Sandwich / Mainly Beta

Function and homology information

Biological species

Macaca mulatta (Rhesus monkey)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.99 Å

Authors

Joyce, M.G. / Mascola, J.R. / Graham, B.S. / Kwong, P.D.

Citation

Journal: J. Virol. / Year: 2018
Title: Importance of Neutralizing Monoclonal Antibodies Targeting Multiple Antigenic Sites on the Middle East Respiratory Syndrome Coronavirus Spike Glycoprotein To Avoid Neutralization Escape.
Authors: Wang, L. / Shi, W. / Chappell, J.D. / Joyce, M.G. / Zhang, Y. / Kanekiyo, M. / Becker, M.M. / van Doremalen, N. / Fischer, R. / Wang, N. / Corbett, K.S. / Choe, M. / Mason, R.D. / Van Galen, ...

History

Deposition	Jan 19, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 28, 2018	Provider: repository / Type: Initial release
Revision 1.1	Mar 21, 2018	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.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Apr 3, 2019	Group: Data collection / Database references / Category: citation / Item: _citation.journal_volume / _citation.title
Revision 1.3	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	6c6x.cif.gz	675.4 KB	Display	PDBx/mmCIF format
PDB format	pdb6c6x.ent.gz	564.9 KB	Display	PDB format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/c6/6c6x ftp://data.pdbj.org/pub/pdb/validation_reports/c6/6c6x	HTTPS FTP

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Related structure data

Related structure data	6c6yC 6c6zC 4zptS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3cfj-1 1jgl-d 6dwi-6 1mim-d 5i1i-d 1a6t-1 6n16-3 2hff-1 5xhf-1 5nbw-1 5ifa-d 2adi-d 1mam-d 6u6o-d 1l7i-d 6ute-2 6tcp-3 1ct8-3 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 - HomologyF&H Search

Related structure data

6c6yC

6c6zC

4zptS

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #221 - May 2018 Human Papillomavirus and Vaccines similarity (1)

Deposited unit

A: JC57-14 Heavy chain

B: JC57-14 Light chain

C: JC57-14 Heavy chain

D: JC57-14 Light chain

E: JC57-14 Heavy chain

F: JC57-14 Light chain

H: JC57-14 Heavy chain

L: JC57-14 Light chain

189 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: JC57-14 Heavy chain

B: JC57-14 Light chain

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

2

C: JC57-14 Heavy chain

D: JC57-14 Light chain

defined by author&software
47.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: JC57-14 Heavy chain

F: JC57-14 Light chain

defined by author&software
47.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

H: JC57-14 Heavy chain

L: JC57-14 Light chain

defined by author&software
47.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	83.698, 129.804, 84.003
Angle α, β, γ (deg.)	90.00, 110.01, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	(CHAIN B AND (RESID 2 OR RESID 4 THROUGH 23...
2	1	1	(CHAIN D AND (RESID 2 OR RESID 4 THROUGH 23...
3	1	1	(CHAIN F AND (RESID 2 OR RESID 4 THROUGH 23...
4	1	1	(CHAIN L AND (RESID 2 OR RESID 4 THROUGH 23...

#1: Antibody	JC57-14 Heavy chain Mass: 23724.363 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Macaca mulatta (Rhesus monkey) / Production host: Homo sapiens (human)
#2: Antibody	JC57-14 Light chain Mass: 23570.996 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Macaca mulatta (Rhesus monkey) / Production host: Homo sapiens (human)
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 940 / 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: 2.3 Å³/Da / Density % sol: 46.41 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 9.5 / Details: 0.09 CHES pH 9.5, 18% PEG 8000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
Detector	Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Jun 24, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.99→50 Å / Num. all: 269908 / Num. obs: 103552 / % possible obs: 90.8 % / Redundancy: 2.8 % / R_merge(I) obs: 0.12 / Net I/σ(I): 7.71
Reflection shell	Resolution: 1.99→2.07 Å / Num. unique obs: 7096

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Processing

Software

Name	Version	Classification
PHENIX	1.12_2829	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4ZPT

4zpt

Resolution: 1.99→41.28 Å / SU ML: 0.21 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 23.5

	R_factor	Num. reflection	% reflection
R_free	0.208	5059	4.89 %
R_work	0.176	-	-
obs	0.178	103508	89.8 %

Solvent computation

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

Displacement parameters

B_iso mean: 40.57 Å²

Refinement step

Cycle: LAST / Resolution: 1.99→41.28 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12989	0	0	940	13929

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	13297
X-RAY DIFFRACTION	f_angle_d	0.704	18129
X-RAY DIFFRACTION	f_dihedral_angle_d	14.994	7961
X-RAY DIFFRACTION	f_chiral_restr	0.048	2070
X-RAY DIFFRACTION	f_plane_restr	0.005	2310

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type
1	1	B	3742	X-RAY DIFFRACTION	POSITIONAL
1	2	D	3742	X-RAY DIFFRACTION	POSITIONAL
1	3	F	3742	X-RAY DIFFRACTION	POSITIONAL
1	4	L	3742	X-RAY DIFFRACTION	POSITIONAL

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 (%)
1.9899-2.0125	0.2799	57	0.2534	1013	X-RAY DIFFRACTION	28
2.0125-2.0362	0.2663	117	0.2368	2455	X-RAY DIFFRACTION	67
2.0362-2.061	0.2662	135	0.2218	2602	X-RAY DIFFRACTION	72
2.061-2.0871	0.2632	171	0.2181	2714	X-RAY DIFFRACTION	75
2.0871-2.1145	0.2553	141	0.2194	2834	X-RAY DIFFRACTION	78
2.1145-2.1435	0.3037	148	0.2228	2997	X-RAY DIFFRACTION	81
2.1435-2.1741	0.245	167	0.2186	3010	X-RAY DIFFRACTION	84
2.1741-2.2066	0.2602	171	0.2116	3171	X-RAY DIFFRACTION	86
2.2066-2.241	0.2479	169	0.207	3227	X-RAY DIFFRACTION	89
2.241-2.2778	0.2661	187	0.2104	3341	X-RAY DIFFRACTION	91
2.2778-2.3171	0.2638	164	0.2047	3338	X-RAY DIFFRACTION	92
2.3171-2.3592	0.2359	173	0.1991	3437	X-RAY DIFFRACTION	94
2.3592-2.4046	0.2809	152	0.2015	3546	X-RAY DIFFRACTION	95
2.4046-2.4536	0.2641	151	0.2013	3552	X-RAY DIFFRACTION	97
2.4536-2.507	0.2468	180	0.1958	3511	X-RAY DIFFRACTION	97
2.507-2.5653	0.2353	174	0.1936	3571	X-RAY DIFFRACTION	98
2.5653-2.6294	0.2645	171	0.1976	3579	X-RAY DIFFRACTION	98
2.6294-2.7005	0.2195	175	0.2007	3659	X-RAY DIFFRACTION	99
2.7005-2.78	0.2388	175	0.1969	3574	X-RAY DIFFRACTION	99
2.78-2.8697	0.2515	188	0.2012	3614	X-RAY DIFFRACTION	99
2.8697-2.9722	0.2564	189	0.1982	3594	X-RAY DIFFRACTION	99
2.9722-3.0912	0.2626	168	0.1872	3640	X-RAY DIFFRACTION	99
3.0912-3.2318	0.2035	162	0.1811	3606	X-RAY DIFFRACTION	98
3.2318-3.4021	0.1867	197	0.1809	3583	X-RAY DIFFRACTION	99
3.4021-3.6152	0.1999	215	0.1648	3575	X-RAY DIFFRACTION	98
3.6152-3.8941	0.1699	174	0.1553	3582	X-RAY DIFFRACTION	98
3.8941-4.2856	0.1976	171	0.1504	3607	X-RAY DIFFRACTION	97
4.2856-4.9049	0.1607	233	0.1263	3506	X-RAY DIFFRACTION	97
4.9049-6.1763	0.1626	200	0.1484	3532	X-RAY DIFFRACTION	96
6.1763-41.2926	0.1664	184	0.1666	3479	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	2.3051	-1.9312	-0.588	4.6167	-0.5492	1.5643	-0.0392	0.3949	0.2339	0.3688	-0.2474	0.2086	-0.0532	0.2961	0.2376	0.1792	-0.0338	-0.0136	0.2179	-0.0155	0.2439	98.3834	-12.1818	27.2508
2	1.4855	0.6721	-0.7573	2.5548	0.0175	2.1197	0.1935	0.2613	-0.4177	-0.1492	-0.3553	0.1206	0.3525	0.1584	0.0959	0.2783	0.0246	-0.0269	0.2491	-0.064	0.3275	102.1571	-23.9552	29.2649
3	3.0164	-1.1267	0.4097	5.0959	-0.7883	3.2749	-0.1982	-0.0988	0.008	0.4778	0.0802	0.4995	-0.1064	-0.0365	0.0331	0.2459	0.0236	0.0785	0.2179	0.0077	0.2529	98.0011	-14.5422	38.3361
4	3.1771	0.2375	0.4764	6.7872	1.5486	3.8478	0.0678	-0.008	-0.9097	0.3281	0.3173	0.7972	0.2296	-0.4042	-0.1536	0.322	0.0252	0.0938	0.3266	0.0291	0.571	92.2614	-22.663	38.3415
5	2.2804	-1.8625	0.6982	4.4447	-1.0801	0.6274	0.2881	0.4318	-0.6953	-0.4162	0.0433	0.7857	0.2794	-0.1608	0.4791	0.2185	0.0338	-0.0569	0.2189	-0.1933	0.4359	93.5795	-21.9898	28.1578
6	2.156	-0.0404	0.4476	3.0581	-0.7863	1.3434	0.0001	0.1116	-0.1495	0.1665	-0.1586	0.2732	0.1033	0.1552	0.1326	0.2644	0.0113	0.0174	0.2355	-0.0568	0.2432	98.1211	-11.1085	33.4608
7	5.1956	0.5119	1.4306	2.9901	-1.1829	3.7284	-0.1807	0.3869	0.5462	-0.0537	0.187	-0.1386	-0.2182	0.3165	0.0116	0.2317	0.0288	-0.0264	0.2993	-0.0724	0.3867	113.5561	15.4112	28.4089
8	2.4276	0.4705	-0.0384	2.4093	0.2286	1.3249	-0.0063	-0.0724	0.6101	0.1078	0.0303	-0.0634	0.0714	-0.0299	-0.0039	0.197	0.0217	-0.0291	0.2083	-0.0088	0.2932	111.9785	7.9931	30.6211
9	4.1478	4.4521	1.4697	5.5606	1.1044	3.7377	-0.0259	0.7814	-0.4535	-0.1513	0.0772	-0.6301	0.1278	0.2606	-0.0983	0.2007	0.0389	-0.035	0.2601	0.0056	0.3081	116.9205	7.4602	23.0011
10	4.0352	3.8013	1.8812	4.0198	2.4399	2.3334	-0.3333	0.7111	-0.0981	-1.0305	0.4333	-0.4115	-0.2383	-0.2273	-0.1416	0.4007	0.0055	-0.0306	0.3786	0.0772	0.3154	115.5019	11.3278	19.604
11	3.6725	0.8992	0.1318	4.4304	-0.4203	2.6984	-0.224	0.2362	0.0616	1.2609	0.2538	0.1962	-0.6248	-0.3033	-0.0283	0.9519	0.0991	0.0784	0.5255	0.0271	0.3677	103.8153	-9.2568	57.8162
12	2.7429	0.1049	1.3864	3.2823	-0.3776	1.9227	-0.1053	-0.0948	-0.3609	0.6358	0.0776	-0.1537	-0.4102	-0.0597	-0.036	0.496	0.0477	0.0146	0.2462	0.0297	0.2597	107.3827	-18.7521	50.74
13	2.2859	0.1364	2.2025	3.2317	-0.4509	4.1503	-0.2184	-0.3261	-0.0952	0.8068	0.1478	-0.0022	-0.3403	0.0688	0.101	0.5274	0.1164	0.039	0.3247	-0.0086	0.2635	105.2729	-14.9498	53.7995
14	0.028	-0.1863	-0.0381	1.3021	0.2601	0.0488	-0.0461	-0.0206	0.0373	0.9167	-0.2013	-0.2771	0.337	0.6388	-0.6904	0.9755	0.0396	-0.5016	0.3788	-0.0221	0.5385	115.2695	4.7761	52.5164
15	7.5443	-1.0661	3.3816	2.7394	-0.6673	1.5481	0.3374	0.2828	-0.1822	-0.4523	0.0983	0.1497	0.2757	0.0106	-0.1239	0.3904	-0.0229	0.0227	0.3333	-0.0278	0.3087	111.4724	22.3295	27.7267
16	2.3908	-1.1054	1.7651	2.8972	-2.2673	5.1068	0.2109	-0.5381	0.0082	0.4595	0.1933	-0.02	0.3957	-0.2601	-0.5036	0.4277	-0.0408	-0.0953	0.3149	-0.0593	0.4037	111.7965	15.3448	42.2286
17	2.5787	-0.4618	0.5864	7.4802	-1.8914	3.9415	0.3132	-0.2968	-0.0476	0.6203	-0.0959	0.2167	0.0373	0.1411	-0.2764	0.417	0.0059	0.0203	0.3877	-0.0044	0.3091	109.278	16.4354	42.67
18	2.9919	0.0003	0.5331	5.0681	-1.3565	4.5881	-0.1697	-0.1285	0.3755	0.3801	0.083	0.3697	-0.4803	0.1366	0.1253	0.3023	-0.0045	0.0171	0.2613	-0.0584	0.3422	110.136	26.777	37.5077
19	2.9371	-0.8066	0.6677	2.535	-0.463	2.4036	-0.0076	0.2291	-0.2693	0.0586	-0.0338	0.0474	0.2405	0.1309	0.0366	0.1878	0.0177	0.0102	0.2054	-0.0226	0.2224	137.5186	-22.218	34.9175
20	3.1199	1.5907	-1.0886	2.1925	-0.6262	1.3976	-0.0546	0.0012	0.2751	-0.1745	0.002	-0.0738	-0.0816	0.1649	0.0221	0.1908	0.0116	-0.0198	0.2382	0.012	0.3013	150.8014	4.9062	28.1249
21	2.0956	0.6022	-0.5278	3.7421	-0.4434	2.7375	0.2666	-0.2675	-0.015	0.8808	-0.2959	-0.0315	-0.4329	0.2354	0.1016	0.5017	-0.0212	-0.1176	0.262	-0.002	0.3209	147.1526	-14.641	58.7925
22	2.764	0.1628	-0.0381	2.0587	0.4542	1.5981	-0.2395	-0.1201	-0.0765	0.1855	-0.0207	-0.4113	-0.0136	0.2695	0.2469	0.3291	0.0235	-0.0998	0.2312	0.0422	0.3452	150.286	-23.2539	53.243
23	2.157	0.96	0.28	3.57	-1.0039	2.4711	-0.1941	0.1246	-0.2021	0.3092	-0.0755	-0.6158	-0.1197	0.5124	0.3285	0.3414	-0.0237	-0.1147	0.2916	0.0516	0.3247	153.6602	-14.2176	51.5015
24	4.5449	0.628	0.9115	6.0632	-1.6907	3.1786	0.0483	-0.0615	-0.0584	-0.0775	-0.0451	0.0829	-0.006	-0.3768	-0.0821	0.314	0.045	-0.0154	0.2243	-0.0152	0.2066	138.4218	-24.3704	50.5204
25	0.0198	-0.0135	0.0234	0.6238	-0.0435	0.0095	-0.2486	-0.0353	0.2705	0.4692	-0.4388	-0.3815	-0.2077	0.379	-0.6424	0.3304	-0.1351	-0.6994	0.3213	-0.0308	0.3392	157.6015	0.0417	52.949
26	3.6202	-1.8873	3.2663	4.0259	-0.5706	4.5057	0.4686	1.0954	-0.1983	-1.0182	-0.2794	0.1056	0.0793	0.9038	-0.2896	0.389	-0.0028	-0.0857	0.2987	0.0046	0.4334	151.0114	18.3021	28.987
27	3.3642	-1.3836	1.7405	3.4142	-1.6122	2.9578	-0.0548	-0.4173	0.0915	0.5977	0.3324	0.0078	-0.3381	-0.2294	-0.3314	0.3263	-0.0489	-0.0123	0.3066	-0.0045	0.3674	150.8973	16.2433	43.3016
28	4.8696	-3.2244	1.8084	2.5726	-2.3157	4.543	0.3024	0.2335	-0.1425	-0.0252	-0.3099	-0.0034	-0.1266	0.1592	-0.1079	0.3248	-0.0326	-0.03	0.3057	0.0466	0.4489	152.3903	5.0961	44.0549
29	2.0109	-0.7237	0.8206	4.5861	-1.7357	2.4822	-0.1851	-0.2387	0.1608	0.4455	0.3049	0.5026	-0.4335	-0.3319	-0.1747	0.2837	0.0081	0.0164	0.2509	-0.015	0.4203	147.6348	22.4188	37.317
30	2.3333	-1.3555	1.876	5.0098	-2.9814	6.2969	-0.2268	-0.1837	0.159	0.6682	0.2419	-0.1417	-0.6032	-0.244	0.0812	0.2642	-0.0779	-0.0165	0.2542	-0.0676	0.3437	157.3003	22.9654	40.7858
31	1.0823	0.0895	0.423	4.2119	-2.594	3.43	0.2237	-0.1504	0.0312	-0.3004	-0.0414	0.027	0.6205	0.8399	-0.0687	0.305	0.0206	0.0426	0.3552	-0.103	0.3363	130.7303	-28.8093	17.892
32	1.909	-0.9179	0.196	1.9877	0.2229	2.9025	-0.0253	0.0723	0.1365	-0.0711	0.1314	-0.0077	-0.1728	0.3438	-0.061	0.1547	-0.0305	0.0255	0.2235	-0.0523	0.1582	123.9249	-21.3249	13.5207
33	2.0564	0.3072	0.0189	2.0812	-0.158	3.3841	0.0537	-0.0299	0.1059	-0.0054	0.0512	-0.1102	-0.2311	0.4384	-0.0912	0.2316	-0.0495	0.0332	0.2939	-0.0666	0.2039	124.0231	-18.0225	20.9156
34	1.3625	-0.7606	-0.1442	2.0788	1.7058	1.5036	0.0735	-0.0841	-0.0095	0.1606	0.0449	0.0427	0.4469	0.3101	-0.0367	0.1589	0.0116	-0.013	0.2404	-0.0606	0.2217	125.0213	-29.9008	15.0881
35	1.9838	-0.1454	-0.3919	3.1239	-0.9597	0.4279	-0.3391	0.4576	-0.0177	0.0911	0.3182	-0.6692	0.4502	0.0526	-0.0592	0.3871	0.1101	-0.026	0.7482	-0.1759	0.4219	138.3841	-60.8706	0.4358
36	0.1796	-0.6624	0.0671	2.4794	0.049	1.9431	-0.392	-0.146	0.3093	0.6723	0.6624	-0.6588	-0.5152	0.7513	-0.0816	0.3576	0.0498	-0.0253	0.5152	-0.276	0.4252	136.3798	-49.3483	7.4093
37	0.9438	-0.6806	0.1525	3.2224	0.644	1.8862	-0.235	-0.0083	0.1156	0.2425	0.6541	-0.9203	-0.1094	0.7098	-0.2865	0.3272	-0.0093	0.0059	0.4978	-0.2519	0.503	136.6804	-50.319	3.9935
38	1.9412	1.0816	1.1721	0.8249	0.1941	1.6165	-0.3333	-0.1429	-0.0724	-0.0525	0.5868	-0.5676	0.0957	0.2634	-0.6467	0.5604	0.0255	-0.2051	0.749	-0.4148	0.957	145.3624	-52.9384	7.9655
39	1.5034	0.3458	-0.7851	4.688	1.915	4.0361	0.187	0.4058	-0.2249	-0.5391	0.0132	1.2707	0.2761	-0.1184	-0.1174	0.4264	0.026	-0.2277	0.4422	-0.1087	0.7676	106.6188	-31.5872	-1.8952
40	1.4553	-0.2725	0.6411	2.6915	-0.3863	1.2636	0.3166	0.1769	-0.2506	-1.0882	-0.1824	0.6389	-0.0013	0.0783	0.0708	0.4027	0.0129	-0.1456	0.2422	-0.049	0.3376	112.1241	-22.5515	-2.6273
41	1.2201	-1.2836	0.7568	3.6954	-0.1293	2.3823	0.2519	0.3864	-0.0255	-1.0772	-0.0506	0.3559	0.0154	0.2219	-0.1407	0.3608	-0.007	-0.1448	0.2717	-0.0546	0.3498	115.6916	-31.334	-5.0487
42	0.357	-0.6335	1.2603	4.6654	-0.4509	5.6042	-0.1484	-0.4334	-0.6315	0.3601	0.2365	0.1874	-0.2744	-0.4356	-0.1177	0.164	-0.011	-0.0429	0.2734	0.0072	0.4554	110.3169	-21.4106	9.5082
43	2.6851	-1.1814	-0.5473	6.2685	3.377	1.7759	-0.021	-0.1401	0.4384	-0.8091	0.0369	0.3588	-0.3652	0.006	0.1735	0.3613	0.0082	-0.0619	0.289	-0.052	0.2394	116.7137	-45.3882	-9.1334
44	3.0912	-0.7245	2.1429	3.1445	-1.3986	2.1534	-0.0823	-0.5591	0.2091	0.8054	-0.0249	-0.9484	-0.2208	0.5567	0.0902	0.4149	0.0601	-0.1051	0.5151	-0.0718	0.4325	135.7885	-63.7515	6.4214
45	4.0111	-2.6605	3.3214	4.3847	-2.6447	5.8384	-0.3535	-0.4937	0.0479	-0.0048	0.3608	0.1344	-0.0358	-0.5811	0.1686	0.2077	0.0141	0.0244	0.2834	-0.0552	0.2597	123.9873	-55.943	-1.1657
46	3.1701	-2.8589	1.2112	7.5567	-1.9582	2.5688	-0.1726	-0.618	-1.1337	0.3131	0.332	1.1242	0.7536	-0.9194	-0.3572	0.4029	-0.0858	0.0994	0.5263	0.0962	0.537	120.6611	-69.0523	3.6597
47	3.1938	-1.8915	1.261	5.6083	-2.1951	3.3238	-0.3085	-0.4219	-0.0404	0.6034	0.3844	0.2947	0.0249	-0.3892	-0.0233	0.3368	0.0596	0.0487	0.3548	-0.0119	0.2334	125.2364	-56.9741	4.0654
48	5.622	-3.6334	0.7865	6.4607	-2.2187	2.0779	-0.1345	-0.3975	-0.5272	-0.2261	0.4088	0.9131	0.2656	-0.1813	-0.1672	0.4161	-0.0557	-0.0259	0.2948	-0.0274	0.3373	125.9971	-68.3204	-2.4373
49	3.2496	-0.6562	2.264	2.2952	-0.0965	5.6806	-0.1518	-0.0788	0.4825	0.0626	-0.4012	0.1539	-0.1855	0.0461	0.3118	0.2232	-0.0197	0.0115	0.2251	-0.052	0.398	85.093	-19.6921	15.003
50	0.913	-0.4122	0.0143	2.7124	1.682	1.0015	0.0302	-0.0173	0.027	0.3261	0.1867	-0.2826	0.2732	0.0472	-0.1541	0.3202	-0.016	0.0062	0.2181	-0.0069	0.3154	92.6372	-43.117	6.2514
51	3.2158	-2.3211	-2.4988	5.1043	1.5453	2.5051	-0.2374	-0.34	-0.2436	0.0012	-0.0448	1.255	0.1093	0.1504	-0.0417	0.2515	-0.0408	-0.0814	0.2662	-0.052	0.6023	65.9656	-31.4669	-2.0355
52	1.2762	-0.3	0.2113	1.7019	-0.1679	2.7157	0.0615	-0.0308	0.1828	-0.1165	-0.1175	0.4675	-0.0711	-0.2255	0.0428	0.2137	0.0153	-0.0496	0.2212	-0.0827	0.4878	70.0109	-22.9356	-2.1323
53	1.9303	-2.8311	-2.3794	4.3341	3.4696	2.9158	0.0055	-0.0914	-0.4178	-0.4853	-0.1454	1.2848	-0.3115	0.1394	0.2181	0.3983	0.0181	-0.082	0.2692	-0.022	0.3678	74.565	-44.3993	-9.4877
54	1.417	-0.6928	1.1776	4.1838	-1.5464	4.9991	0.0647	0.051	-0.1668	0.2891	0.058	0.0426	-0.1015	0.1926	-0.1267	0.2814	-0.0235	-0.0366	0.1716	-0.0219	0.3025	86.6531	-59.3325	2.0793
55	2.4343	-1.68	1.3371	5.9068	-1.0702	2.0392	0.005	-0.2002	-0.0932	0.582	0.1054	0.4415	-0.0454	-0.1811	-0.0082	0.253	-0.0308	0.027	0.1939	-0.02	0.2709	83.4367	-57.3398	4.1366
56	2.9843	-2.5057	1.7573	6.9731	-2.9038	3.4529	0.443	0.224	-0.2053	-0.6072	-0.1413	0.5573	0.4959	0.0922	-0.1967	0.3273	-0.0503	-0.0576	0.2672	-0.0063	0.3353	84.4505	-67.1677	-1.8874

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'A' AND (RESID 1 THROUGH 17 )
2	X-RAY DIFFRACTION	2	CHAIN 'A' AND (RESID 18 THROUGH 32 )
3	X-RAY DIFFRACTION	3	CHAIN 'A' AND (RESID 33 THROUGH 44 )
4	X-RAY DIFFRACTION	4	CHAIN 'A' AND (RESID 45 THROUGH 63 )
5	X-RAY DIFFRACTION	5	CHAIN 'A' AND (RESID 64 THROUGH 82 )
6	X-RAY DIFFRACTION	6	CHAIN 'A' AND (RESID 83 THROUGH 119 )
7	X-RAY DIFFRACTION	7	CHAIN 'A' AND (RESID 120 THROUGH 145 )
8	X-RAY DIFFRACTION	8	CHAIN 'A' AND (RESID 146 THROUGH 188 )
9	X-RAY DIFFRACTION	9	CHAIN 'A' AND (RESID 189 THROUGH 203 )
10	X-RAY DIFFRACTION	10	CHAIN 'A' AND (RESID 204 THROUGH 214 )
11	X-RAY DIFFRACTION	11	CHAIN 'B' AND (RESID 1 THROUGH 25 )
12	X-RAY DIFFRACTION	12	CHAIN 'B' AND (RESID 26 THROUGH 61 )
13	X-RAY DIFFRACTION	13	CHAIN 'B' AND (RESID 62 THROUGH 101 )
14	X-RAY DIFFRACTION	14	CHAIN 'B' AND (RESID 102 THROUGH 113 )
15	X-RAY DIFFRACTION	15	CHAIN 'B' AND (RESID 114 THROUGH 128 )
16	X-RAY DIFFRACTION	16	CHAIN 'B' AND (RESID 129 THROUGH 144 )
17	X-RAY DIFFRACTION	17	CHAIN 'B' AND (RESID 145 THROUGH 174 )
18	X-RAY DIFFRACTION	18	CHAIN 'B' AND (RESID 175 THROUGH 213 )
19	X-RAY DIFFRACTION	19	CHAIN 'C' AND (RESID 1 THROUGH 106 )
20	X-RAY DIFFRACTION	20	CHAIN 'C' AND (RESID 107 THROUGH 214 )
21	X-RAY DIFFRACTION	21	CHAIN 'D' AND (RESID 1 THROUGH 25 )
22	X-RAY DIFFRACTION	22	CHAIN 'D' AND (RESID 26 THROUGH 75 )
23	X-RAY DIFFRACTION	23	CHAIN 'D' AND (RESID 76 THROUGH 90 )
24	X-RAY DIFFRACTION	24	CHAIN 'D' AND (RESID 91 THROUGH 101 )
25	X-RAY DIFFRACTION	25	CHAIN 'D' AND (RESID 102 THROUGH 113 )
26	X-RAY DIFFRACTION	26	CHAIN 'D' AND (RESID 114 THROUGH 128 )
27	X-RAY DIFFRACTION	27	CHAIN 'D' AND (RESID 129 THROUGH 155 )
28	X-RAY DIFFRACTION	28	CHAIN 'D' AND (RESID 156 THROUGH 174 )
29	X-RAY DIFFRACTION	29	CHAIN 'D' AND (RESID 175 THROUGH 198 )
30	X-RAY DIFFRACTION	30	CHAIN 'D' AND (RESID 199 THROUGH 214 )
31	X-RAY DIFFRACTION	31	CHAIN 'E' AND (RESID 1 THROUGH 17 )
32	X-RAY DIFFRACTION	32	CHAIN 'E' AND (RESID 18 THROUGH 52 )
33	X-RAY DIFFRACTION	33	CHAIN 'E' AND (RESID 53 THROUGH 82 )
34	X-RAY DIFFRACTION	34	CHAIN 'E' AND (RESID 83 THROUGH 119 )
35	X-RAY DIFFRACTION	35	CHAIN 'E' AND (RESID 120 THROUGH 134 )
36	X-RAY DIFFRACTION	36	CHAIN 'E' AND (RESID 135 THROUGH 157 )
37	X-RAY DIFFRACTION	37	CHAIN 'E' AND (RESID 158 THROUGH 203 )
38	X-RAY DIFFRACTION	38	CHAIN 'E' AND (RESID 204 THROUGH 214 )
39	X-RAY DIFFRACTION	39	CHAIN 'F' AND (RESID 1 THROUGH 25 )
40	X-RAY DIFFRACTION	40	CHAIN 'F' AND (RESID 26 THROUGH 75 )
41	X-RAY DIFFRACTION	41	CHAIN 'F' AND (RESID 76 THROUGH 90 )
42	X-RAY DIFFRACTION	42	CHAIN 'F' AND (RESID 91 THROUGH 101 )
43	X-RAY DIFFRACTION	43	CHAIN 'F' AND (RESID 102 THROUGH 113 )
44	X-RAY DIFFRACTION	44	CHAIN 'F' AND (RESID 114 THROUGH 128 )
45	X-RAY DIFFRACTION	45	CHAIN 'F' AND (RESID 129 THROUGH 144 )
46	X-RAY DIFFRACTION	46	CHAIN 'F' AND (RESID 145 THROUGH 155 )
47	X-RAY DIFFRACTION	47	CHAIN 'F' AND (RESID 156 THROUGH 188 )
48	X-RAY DIFFRACTION	48	CHAIN 'F' AND (RESID 189 THROUGH 214 )
49	X-RAY DIFFRACTION	49	CHAIN 'H' AND (RESID 1 THROUGH 82 )
50	X-RAY DIFFRACTION	50	CHAIN 'H' AND (RESID 83 THROUGH 214 )
51	X-RAY DIFFRACTION	51	CHAIN 'L' AND (RESID 1 THROUGH 18 )
52	X-RAY DIFFRACTION	52	CHAIN 'L' AND (RESID 19 THROUGH 101 )
53	X-RAY DIFFRACTION	53	CHAIN 'L' AND (RESID 102 THROUGH 113 )
54	X-RAY DIFFRACTION	54	CHAIN 'L' AND (RESID 114 THROUGH 150 )
55	X-RAY DIFFRACTION	55	CHAIN 'L' AND (RESID 151 THROUGH 188 )
56	X-RAY DIFFRACTION	56	CHAIN 'L' AND (RESID 189 THROUGH 214 )

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