PDB-6ige: Crystal structure of Human Papillomavirus type 33 pentamer

ID or keywords:

Entry

Database: PDB / ID: 6ige

Title

Crystal structure of Human Papillomavirus type 33 pentamer

Components

Major capsid protein L1

Keywords

STRUCTURAL PROTEIN / capsid protein

Function / homology

Function and homology information

T=7 icosahedral viral capsid / endocytosis involved in viral entry into host cell / host cell nucleus / virion attachment to host cell / structural molecule activity
Similarity search - Function

Biological species

Human papillomavirus type 33

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.9 Å

Authors

Li, Z.H. / Song, S. / He, M.Z. / Gu, Y. / Li, S.W.

Funding support

China, 6items

Organization	Grant number	Country
National Natural Science Foundation of China	81701637	China
National Science Foundation (China)	81701637	China
National Natural Science Foundation of China	U1705283	China
National Science Foundation (China)	U1705283	China
National Natural Science Foundation of China	31670935	China
National Science Foundation (China)	31670935	China

Citation

Journal: Nat Commun / Year: 2018
Title: Rational design of a triple-type human papillomavirus vaccine by compromising viral-type specificity.
Authors: Zhihai Li / Shuo Song / Maozhou He / Daning Wang / Jingjie Shi / Xinlin Liu / Yunbing Li / Xin Chi / Shuangping Wei / Yurou Yang / Zhiping Wang / Jinjin Li / Huilian Qian / Hai Yu / Qingbing ...
Abstract: Sequence variability in surface-antigenic sites of pathogenic proteins is an important obstacle in vaccine development. Over 200 distinct genomic sequences have been identified for human ...

History

Deposition	Sep 25, 2018	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Dec 5, 2018	Provider: repository / Type: Initial release
Revision 1.1	Jan 2, 2019	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _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	Nov 22, 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	6ige.cif.gz	1.6 MB	Display	PDBx/mmCIF format
PDB format	pdb6ige.ent.gz	1.3 MB	Display	PDB format
PDBx/mmJSON format	6ige.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6ige_validation.pdf.gz	532.3 KB	Display	wwPDB validaton report
Full document	6ige_full_validation.pdf.gz	588.1 KB	Display
Data in XML	6ige_validation.xml.gz	133.5 KB	Display
Data in CIF	6ige_validation.cif.gz	179.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ig/6ige ftp://data.pdbj.org/pub/pdb/validation_reports/ig/6ige	HTTPS FTP

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Related structure data

Related structure data	9665C 9666C 9667C 6igcC 6igdC 6igfC 5y9eS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6igf-1 6igc-7 5y9e-d 6igc-8 6igc-5 6igc-2 6igd-1 6igc-3 6igc-1 6igc-4 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	#221 - May 2018 Human Papillomavirus and Vaccines similarity (4) #47 - Nov 2003 Simian Virus 40 similarity (1) #200 - Aug 2016 Quasisymmetry in Icosahedral Viruses similarity (2)

Deposited unit

A: Major capsid protein L1

B: Major capsid protein L1

C: Major capsid protein L1

D: Major capsid protein L1

E: Major capsid protein L1

F: Major capsid protein L1

G: Major capsid protein L1

H: Major capsid protein L1

I: Major capsid protein L1

J: Major capsid protein L1

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

1

A: Major capsid protein L1

B: Major capsid protein L1

C: Major capsid protein L1

D: Major capsid protein L1

E: Major capsid protein L1

defined by author&software
Evidence: gel filtration
280 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

F: Major capsid protein L1

G: Major capsid protein L1

H: Major capsid protein L1

I: Major capsid protein L1

J: Major capsid protein L1

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

Unit cell

Length a, b, c (Å)	98.827, 171.937, 145.692
Angle α, β, γ (deg.)	90.00, 97.04, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Major capsid protein L1 Mass: 55978.523 Da / Num. of mol.: 10 / Mutation: C176S, E268G Source method: isolated from a genetically manipulated source Source: (gene. exp.) Human papillomavirus type 33 / Gene: L1 / Production host: Escherichia coli (E. coli) / Strain (production host): ER2566 / References: UniProt: P06416*PLUS
Sequence details	The authors state that the sample sequence is consistent with the Gene Bank Number AMY16565.1 and ...The authors state that the sample sequence is consistent with the Gene Bank Number AMY16565.1 and there are mutations C176S, E268G.

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.2 Å³/Da / Density % sol: 44.02 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, hanging drop / Details: 0.2 M magnesium formate, 13.5% (w/v) PEG 3350

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Data collection

Diffraction	Mean temperature: 80 K
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL17U1 / Wavelength: 0.9795 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 20, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 2.9→50 Å / Num. obs: 105277 / % possible obs: 99.8 % / Redundancy: 3.7 % / R_sym value: 0.095 / Net I/σ(I): 14.2
Reflection shell	Resolution: 2.92→2.97 Å / Num. unique obs: 5220 / R_sym value: 0.751

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Processing

Software

Name	Version	Classification
PHENIX	(1.11.1_2575: ???)	refinement
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5Y9E

5y9e

Resolution: 2.9→48.198 Å / SU ML: 0.39 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 26.95

	R_factor	Num. reflection	% reflection
R_free	0.2403	5243	4.99 %
R_work	0.2096	-	-
obs	0.2111	105166	98.48 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.9→48.198 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	33033	0	0	0	33033

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	33892
X-RAY DIFFRACTION	f_angle_d	0.648	45969
X-RAY DIFFRACTION	f_dihedral_angle_d	12.552	20055
X-RAY DIFFRACTION	f_chiral_restr	0.047	4924
X-RAY DIFFRACTION	f_plane_restr	0.004	5984

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 (%)
2.9002-2.9331	0.3642	116	0.3147	2069	X-RAY DIFFRACTION	62
2.9331-2.9677	0.3623	176	0.2999	3380	X-RAY DIFFRACTION	100
2.9677-3.0038	0.3312	167	0.2962	3382	X-RAY DIFFRACTION	100
3.0038-3.0419	0.3619	172	0.3072	3354	X-RAY DIFFRACTION	100
3.0419-3.0819	0.4014	161	0.3042	3401	X-RAY DIFFRACTION	100
3.0819-3.1241	0.3376	172	0.2948	3343	X-RAY DIFFRACTION	100
3.1241-3.1687	0.3075	173	0.2785	3401	X-RAY DIFFRACTION	100
3.1687-3.216	0.3326	169	0.2669	3339	X-RAY DIFFRACTION	100
3.216-3.2662	0.3145	189	0.2649	3388	X-RAY DIFFRACTION	100
3.2662-3.3198	0.3045	182	0.2619	3366	X-RAY DIFFRACTION	100
3.3198-3.377	0.2913	202	0.2536	3333	X-RAY DIFFRACTION	100
3.377-3.4384	0.2551	154	0.2316	3358	X-RAY DIFFRACTION	100
3.4384-3.5045	0.2484	160	0.2374	3405	X-RAY DIFFRACTION	100
3.5045-3.576	0.2625	201	0.2438	3331	X-RAY DIFFRACTION	100
3.576-3.6538	0.2408	184	0.2217	3384	X-RAY DIFFRACTION	100
3.6538-3.7387	0.2439	162	0.2192	3373	X-RAY DIFFRACTION	100
3.7387-3.8322	0.2221	172	0.2149	3378	X-RAY DIFFRACTION	100
3.8322-3.9357	0.2754	160	0.2209	3395	X-RAY DIFFRACTION	100
3.9357-4.0515	0.2551	176	0.2129	3366	X-RAY DIFFRACTION	100
4.0515-4.1822	0.2544	170	0.2033	3357	X-RAY DIFFRACTION	100
4.1822-4.3316	0.2323	194	0.1917	3349	X-RAY DIFFRACTION	100
4.3316-4.5049	0.222	176	0.1827	3412	X-RAY DIFFRACTION	100
4.5049-4.7098	0.2077	167	0.1749	3382	X-RAY DIFFRACTION	100
4.7098-4.9578	0.1907	186	0.1585	3353	X-RAY DIFFRACTION	100
4.9578-5.2681	0.1934	194	0.1694	3344	X-RAY DIFFRACTION	100
5.2681-5.6743	0.2026	168	0.1757	3373	X-RAY DIFFRACTION	99
5.6743-6.2442	0.2147	183	0.2014	3391	X-RAY DIFFRACTION	100
6.2442-7.1452	0.2158	186	0.1912	3398	X-RAY DIFFRACTION	100
7.1452-8.9927	0.1834	183	0.1701	3429	X-RAY DIFFRACTION	100
8.9927-48.2042	0.1987	188	0.1739	3389	X-RAY DIFFRACTION	98

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	0.0812	0.0258	0.1056	0.1494	0.1193	0.1918	-0.2041	-0.0635	0.2373	-0.0061	-0.002	-0.0237	-0.1057	0.1284	-0.0027	0.2038	-0.0084	0.0265	0.7136	0.001	0.5225	0.7986	7.9125	-2.7519
2	0.0067	-0.0107	-0.0019	0.0108	0.011	0.0025	-0.0485	-0.0998	0.0003	0.1251	0.0294	0.0184	-0.0435	0.032	-0.0001	0.3387	-0.0145	-0.0558	0.6898	-0.1247	0.5012	4.0365	13.8724	15.9529
3	0.0748	-0.0634	-0.0177	0.3197	-0.0816	0.0337	0.0515	0.0011	0.1195	-0.1659	-0.2526	-0.1396	0.2503	0.3457	-0.1275	0.3165	0.1792	0.114	0.6326	0.0512	0.3499	-7.9479	-12.0215	-20.6373
4	0.0086	-0.0005	0.01	-0.0024	0.0002	0.0051	0.0311	0.0488	0.0101	-0.0415	0.0229	0.0212	-0.0532	0.0892	0	0.4565	0.2123	0.1473	0.9334	0.084	0.7771	5.8046	-12.4225	-14.9906
5	0.4322	0.1252	0.0555	0.621	0.0136	0.3111	-0.0314	0.183	0.211	-0.2481	-0.1204	-0.183	0.1517	0.5986	-0.2843	0.1387	0.1555	0.1217	0.5868	0.0191	0.3317	-6.5405	-6.3009	-11.8585
6	0.022	0.0364	-0.028	0.0835	0.0033	0.053	-0.0855	-0.0074	0.2092	0.0941	-0.0389	-0.0092	-0.1273	0.3242	-0.0053	0.225	-0.0227	0.0075	0.7529	0.0332	0.5898	5.1922	9.5317	9.5042
7	0.0985	0.0322	-0.097	0.0556	-0.0464	0.205	0.0274	0.0026	0.2502	0.0299	0.1254	-0.1112	-0.1221	-0.0765	0.0656	0.307	0.0541	-0.0401	0.1956	-0.0585	0.4363	-39.5895	16.5356	-0.932
8	0.2673	0.0273	0.0254	0.0497	-0.0663	0.093	-0.1739	0.0581	0.2156	-0.0185	0.0025	0.0358	0.0566	0.1055	-0.0083	0.245	0.0162	-0.0166	0.2285	0.0192	0.3819	-32.6693	6.8579	-9.4139
9	0.0046	-0.0058	0.0017	0.0027	-0.0021	0.003	-0.058	0.0518	0.0453	-0.0389	0.0148	0.0058	-0.0632	0.0218	0	0.395	-0.1058	-0.0326	0.527	0.1154	0.7729	-19.164	17.8097	-14.5784
10	0.0485	0.0339	0.0875	0.127	0.0636	0.1074	0.0494	0.0505	0.3398	0.0636	-0.041	-0.1881	0.0711	0.328	-0.0101	0.2766	0.0392	0.0452	0.3765	0.0829	0.3619	-22.3936	4.261	-16.4797
11	0.3132	0.0272	-0.2067	0.0321	-0.0233	0.1345	0.0228	0.0782	0.2185	-0.0033	0.0971	-0.139	0.0713	-0.0416	0.0854	0.2951	0.0111	-0.0586	0.1727	-0.0129	0.4458	-41.9092	7.2934	-6.0913
12	0.054	0.0245	0.04	0.0885	0.0128	0.0977	-0.1146	-0.124	0.3475	-0.0134	0.0531	-0.0313	-0.1392	-0.0922	-0.0011	0.3669	0.0276	-0.0623	0.2334	-0.0598	0.5421	-37.9227	22.4087	9.9722
13	0.0508	0.0884	0.0026	0.2248	0.0228	0.0026	0.2568	0.0985	-0.2837	0.097	0.0073	-0.1605	0.1493	0.0253	0.0088	0.4159	0.216	-0.0077	0.6236	0.0762	0.5584	3.5073	-32.3075	6.2566
14	0.0566	0.0722	0.0022	0.1128	0.0116	0.0377	0.0605	-0.0903	-0.1671	0.0512	-0.16	-0.2481	0.0553	0.0226	-0.0531	0.4493	0.323	-0.053	0.6841	0.0588	0.5751	8.1606	-32.693	11.1983
15	0.0991	-0.0053	0.0473	0.0801	0.0039	0.0328	0.0109	0.1136	-0.0852	-0.2157	0.0028	-0.1321	0.2517	0.1272	0.0788	0.5881	0.3422	0.041	0.4236	-0.0892	0.4719	-14.8893	-33.9863	-17.2242
16	0.0573	-0.014	0.0375	0.1494	0.0217	0.0341	0.1173	0.0501	-0.1273	-0.1257	-0.0894	-0.1879	0.0222	0.0209	-0.0183	0.7721	0.3802	-0.0012	0.4142	-0.0868	0.6113	-10.1891	-43.4395	-6.8308
17	0.0977	0.0325	-0.0352	0.044	0.0125	0.09	0.032	-0.0062	-0.1602	-0.3256	-0.1314	-0.0756	0.3024	0.1631	-0.1619	0.713	0.2128	-0.0489	0.2234	-0.1715	0.4042	-23.3096	-34.5935	-15.357
18	0.0073	0.0115	-0.0034	0.0283	0.004	0.0246	0.075	-0.0461	-0.1064	-0.027	0.0355	-0.0385	0.0334	0.0278	0.047	0.3899	0.2173	-0.0678	0.534	0.0688	0.5466	-2.7604	-32.7693	13.4747
19	0.1579	0.1841	0.095	0.1954	0.1064	0.0541	0.0815	0.1283	-0.1084	-0.0168	-0.0408	-0.2557	0.0625	-0.0355	0.1168	0.3819	0.3256	0.1692	0.8236	0.041	0.4869	2.8036	-22.0174	-13.1875
20	0.1408	0.0271	-0.035	0.0446	0.0101	0.0387	0.1273	-0.0968	-0.0412	0.0484	-0.058	-0.1774	0.1826	0.2146	-0.0166	0.4342	0.2441	-0.0462	0.7118	0.1094	0.7099	6.7765	-34.8832	15.7832
21	0.2575	0.0723	-0.0253	0.1805	-0.0211	-0.0006	0.2557	-0.158	-0.299	-0.2291	-0.085	-0.0288	0.2129	-0.0229	0.1419	0.8929	0.0902	-0.2627	0.135	0.1333	0.5364	-32.7366	-50.0383	12.6797
22	0.0099	0.0021	-0.0153	0.0006	-0.0072	0.0137	0.0415	0.1048	-0.0669	-0.1742	0.0121	-0.0186	0.1649	-0.0209	0.0001	0.9086	0.0971	-0.118	0.3482	-0.1049	0.5057	-37.1042	-31.3605	-25.7425
23	0.0076	0.0189	0.0922	0.0181	-0.0429	0.1162	0.0695	-0.0502	-0.2932	-0.3427	0.0308	0.1526	0.601	-0.1086	0.041	0.6662	-0.131	-0.2107	-0.2366	-0.0866	0.4078	-43.4399	-34.0747	-9.1284
24	0.1817	-0.0793	0.0782	0.2091	0.0286	0.0649	0.3353	-0.1058	-0.4509	-0.2356	-0.1217	-0.0465	0.4715	-0.0751	0.462	0.78	0.1914	-0.2649	-0.1988	0.1365	0.3524	-30.5257	-46.7622	9.0799
25	0.3267	-0.0796	0.1554	0.3051	-0.0731	0.1743	0.0299	-0.0152	0.1147	-0.0942	0.1239	0.0711	0.189	-0.2302	0.0133	0.2461	-0.0736	-0.0693	0.2263	0.0593	0.3177	-55.6006	-13.8548	-2.89
26	0.3869	-0.0283	0.3822	0.1843	-0.0904	0.3019	-0.0127	0.005	0.0815	-0.0582	0.1311	0.0112	0.1454	-0.1759	0.0491	0.2744	-0.0457	-0.0464	0.2316	0.0375	0.2793	-52.8187	-13.3865	-2.4494
27	0.1365	-0.0069	-0.0197	0.2331	0.0286	0.0065	-0.0458	0.2467	-0.4231	-0.1385	0.0757	-0.509	0.0972	0.068	0.1207	0.5765	0.2311	0.3428	0.9507	-0.0951	1.0911	4.3645	-7.2228	71.9575
28	0.0471	0.0078	-0.0046	-0.0016	-0.0023	0.0059	-0.0074	0.2682	-0.219	-0.3852	0.259	-0.1634	0.1491	0.1032	0.5353	1.1057	0.0671	0.527	1.0748	-0.5814	1.0073	-15.4495	-11.6663	53.0467
29	0.2228	0.091	-0.0379	0.2783	0.2236	0.2513	-0.0447	0.3173	-0.4328	-0.4716	0.1024	-0.6109	0.1743	0.3576	0.3124	0.596	0.2355	0.4753	0.9873	-0.1818	1.045	-0.202	-4.6136	68.9566
30	0.1665	-0.0501	0.1576	0.2883	-0.0808	0.3478	-0.2692	0.0204	-0.1381	-0.1936	0.0213	-0.3353	0.0325	-0.0071	-0.2398	0.333	-0.2347	0.0975	0.872	0.0151	0.401	-0.0785	32.4637	74.4628
31	0.071	0.0262	-0.1033	0.0935	0.0401	0.1871	-0.245	0.128	-0.3083	-0.3939	0.0139	-0.4381	0.1439	0.1517	-0.1509	0.6501	-0.2407	0.6727	1.0857	-0.1789	0.5592	-1.9689	16.1663	56.4944
32	0.2437	-0.0408	0.1875	0.0418	-0.0703	0.1888	-0.3074	0.053	-0.2826	-0.288	-0.1368	-0.4368	0.1342	0.088	-0.3763	0.6184	-0.1656	0.4217	0.9316	-0.124	0.5784	-6.8534	10.8804	57.9924
33	0.3668	0.1968	0.0418	0.2181	0.0368	0.199	-0.3438	-0.025	0.1735	-0.1433	-0.0332	-0.3695	-0.0101	0.2017	-0.3687	0.3159	-0.2148	0.0794	0.9483	0.2043	0.5332	-2.069	33.7602	73.8387
34	0.0542	-0.0445	0.0687	0.0555	-0.0597	0.0898	0.0188	0.0073	-0.1721	-0.2116	0.1317	-0.0772	0.0976	0.0144	0.0341	1.1513	0.1527	0.2376	0.5987	-0.2022	0.7112	-32.9012	-23.5795	73.0731
35	0.0132	-0.0253	-0.016	0.0436	0.0322	0.0195	-0.1416	-0.0848	-0.2728	0.0698	0.1287	0.0935	0.0612	0.0228	0.0002	1.0659	0.1549	0.2714	0.4577	-0.0343	0.8502	-32.7208	-28.7324	76.2242
36	0.0197	0.0159	-0.0187	0.0939	0.0473	0.152	-0.0815	0.3106	-0.1569	-0.267	0.1382	0.0573	0.0733	-0.1155	0.0767	1.305	-0.2726	0.1558	0.8897	-0.2614	0.4171	-37.9295	-5.113	50.2795
37	0.0148	0.0542	-0.0327	0.1929	-0.1191	0.0699	0.0221	0.0337	0.0156	-0.0896	0.1205	0.0896	0.052	0.0204	0.0246	1.378	-0.3436	0.0488	0.7252	-0.2619	0.6514	-49.1161	-12.7181	56.7158
38	0.0971	-0.0627	-0.1009	0.0428	0.0772	0.1189	-0.267	0.225	-0.1456	-0.161	0.2128	0.0523	0.1681	0.0495	-0.0357	1.1241	-0.2841	-0.0851	0.5739	-0.1418	0.3611	-44.999	-5.2172	56.3784
39	0.0957	0.0498	0.0149	0.0922	-0.0172	0.0103	-0.2391	0.1821	-0.292	-0.3338	0.3312	0.0993	0.1892	0.1525	-0.0037	1.0759	-0.1167	0.1078	0.7449	-0.1298	0.5737	-35.977	-4.7926	65.4094
40	0.105	0.0093	-0.0374	0.05	-0.0538	0.0881	-0.0103	0.2	-0.247	-0.0946	0.2176	-0.0329	-0.0054	0.1657	0.1171	1.3947	0.2331	0.357	0.7514	-0.4319	0.8316	-24.2141	-19.2477	58.6498
41	-0.0015	0.0075	-0.0055	0.0389	-0.0184	0.0028	-0.0993	0.0398	-0.1563	-0.0556	0.0045	-0.1251	0.27	0.0307	-0	1.0334	0.0808	0.064	0.5793	-0.0497	1.0063	-35.6444	-28.3399	81.7051
42	0.2556	-0.0716	0.1083	0.4805	0.1527	0.106	-0.2665	0.122	-0.0102	-0.2915	0.3215	0.4652	0.061	0.0492	-0.0135	0.5423	-0.2664	-0.2414	0.5124	0.0846	0.1259	-54.4693	8.9458	69.2
43	0.2181	-0.3348	-0.3188	0.7268	0.233	0.8019	0.0239	0.1611	0.3211	-0.3322	0.1115	0.0433	-0.4467	-0.0041	0.0357	0.5271	-0.1658	-0.1463	0.7192	0.2697	0.6746	-57.3878	32.4628	60.4084
44	0.4114	0.0441	0.2315	0.4775	0.0256	0.311	-0.2832	0.159	0.083	-0.2419	0.4265	0.486	0.1899	-0.1737	0.1394	0.4621	-0.2585	-0.1843	0.4506	0.1197	0.0997	-52.5639	12.4087	67.8811
45	0.0153	-0.0172	-0.0277	0.062	-0.0009	0.0256	-0.0051	0.0184	0.4555	0.0727	0.2508	0.1933	-0.072	-0.0159	0.0096	0.4453	-0.0513	-0.0368	0.4605	0.052	0.5774	-39.8541	42.0734	74.6519
46	0.0954	0.0453	0.0335	0.0651	-0.0191	0.0246	-0.109	-0.0522	0.4566	-0.0865	0.2375	0.2115	-0.0837	-0.0055	-0.0181	0.4546	-0.0355	-0.0554	0.4483	-0.0292	0.435	-39.2154	38.6524	80.4868
47	0.4129	-0.2195	0.0631	0.1442	-0.0262	0.151	-0.2555	0.1527	0.3166	-0.3153	0.2762	-0.0305	-0.1802	-0.0155	-0.0717	0.5798	-0.33	0.007	0.5672	0.0973	0.3522	-24.1997	37.1371	58.4663
48	0.0493	-0.0438	0.012	0.0285	-0.0082	0.004	-0.189	-0.0057	0.1068	-0.1297	0.1271	-0.0707	-0.0755	0.0211	-0.0189	0.5525	-0.2058	0.1701	0.6877	-0.0611	0.3293	-15.7219	28.3044	51.456
49	0.0635	-0.0258	0.0359	0.1124	-0.015	0.0256	-0.1973	0.1883	0.2702	-0.3026	0.165	-0.0204	-0.1036	0.0375	-0.002	0.6962	-0.1629	0.0283	0.6387	-0.0745	0.4187	-26.3354	27.9268	67.4718
50	0.3321	-0.1759	-0.2457	0.1458	0.1153	0.168	0.0054	0.179	0.4402	-0.1673	0.3709	0.2243	0.0253	-0.1318	0.4072	0.588	-0.216	-0.1312	0.4644	0.2175	0.4181	-44.8533	33.1939	63.5517
51	0.0736	0.014	0.0346	0.0702	0.023	0.055	0.0006	-0.1586	0.3384	-0.0426	0.0625	0.1221	-0.1136	-0.1379	-0.0016	0.4011	0.0045	-0.001	0.2383	-0.0238	0.5939	-38.0275	44.5638	87.7659

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 19 through 83 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 84 through 110 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 111 through 172 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 173 through 209 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 210 through 381 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 382 through 473 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 19 through 83 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 84 through 161 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 162 through 194 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 195 through 309 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 310 through 381 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 382 through 473 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 19 through 56 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 60 through 110 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 111 through 172 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 173 through 247 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 248 through 309 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 310 through 335 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 336 through 381 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 382 through 473 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 19 through 110 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 111 through 146 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 147 through 309 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 310 through 473 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 19 through 187 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 188 through 473 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 19 through 126 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 127 through 280 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 281 through 473 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 19 through 126 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 127 through 262 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 263 through 324 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 325 through 473 )
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 19 through 56 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 57 through 110 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 111 through 172 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 173 through 209 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 210 through 280 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 281 through 324 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 325 through 381 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 382 through 473 )
42	X-RAY DIFFRACTION	42	chain 'I' and (resid 19 through 161 )
43	X-RAY DIFFRACTION	43	chain 'I' and (resid 162 through 187 )
44	X-RAY DIFFRACTION	44	chain 'I' and (resid 188 through 473 )
45	X-RAY DIFFRACTION	45	chain 'J' and (resid 19 through 83 )
46	X-RAY DIFFRACTION	46	chain 'J' and (resid 84 through 126 )
47	X-RAY DIFFRACTION	47	chain 'J' and (resid 127 through 247 )
48	X-RAY DIFFRACTION	48	chain 'J' and (resid 248 through 280 )
49	X-RAY DIFFRACTION	49	chain 'J' and (resid 281 through 324 )
50	X-RAY DIFFRACTION	50	chain 'J' and (resid 325 through 381 )
51	X-RAY DIFFRACTION	51	chain 'J' and (resid 382 through 473 )

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