PDB-6igf: Crystal structure of Human Papillomavirus type 52 pentamer

ID or keywords:

Entry

Database: PDB / ID: 6igf

Title

Crystal structure of Human Papillomavirus type 52 pentamer

Components

Major capsid protein L1

Keywords

STRUCTURAL PROTEIN / Human Papillomavirus type 52 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 52

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.751 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 Natural Science Foundation of 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	Nov 28, 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	6igf.cif.gz	1.6 MB	Display	PDBx/mmCIF format
PDB format	pdb6igf.ent.gz	1.3 MB	Display	PDB format
PDBx/mmJSON format	6igf.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6igf_validation.pdf.gz	528.5 KB	Display	wwPDB validaton report
Full document	6igf_full_validation.pdf.gz	566.7 KB	Display
Data in XML	6igf_validation.xml.gz	132.6 KB	Display
Data in CIF	6igf_validation.cif.gz	179.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ig/6igf ftp://data.pdbj.org/pub/pdb/validation_reports/ig/6igf	HTTPS FTP

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Related structure data

Related structure data	9665C 9666C 9667C 6igcC 6igdC 6igeC 5y9eS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6ige-1 2r5j-1 6ige-2 6igc-5 6igc-8 5y9e-d 2r5h-2 6igc-2 6igc-7 2r5h-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) 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

595 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
298 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
298 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	306.768, 105.070, 196.903
Angle α, β, γ (deg.)	90.00, 125.80, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	Major capsid protein L1 Mass: 59533.676 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Human papillomavirus type 52 / Gene: L1 / Production host: Escherichia coli (E. coli) / Strain (production host): ER2566 / References: UniProt: Q05138

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.16 Å³/Da / Density % sol: 43.16 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: 8% tasimate, 17.5% (w/v) PEG 3350

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Data collection

Diffraction	Mean temperature: 80 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL17U1 / Wavelength: 0.9795 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 8, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 2.75→50 Å / Num. obs: 131803 / % possible obs: 99.9 % / Redundancy: 7.6 % / R_sym value: 0.199 / Net I/σ(I): 12.1
Reflection shell	Resolution: 2.75→2.8 Å / Num. unique obs: 6516 / R_sym value: 1.238

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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: 2.751→42.95 Å / SU ML: 0.36 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 26.97

	R_factor	Num. reflection	% reflection
R_free	0.2352	6697	5.08 %
R_work	0.1868	-	-
obs	0.1893	131736	99.79 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.751→42.95 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	33243	0	0	0	33243

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	34119
X-RAY DIFFRACTION	f_angle_d	0.924	46217
X-RAY DIFFRACTION	f_dihedral_angle_d	12.47	20242
X-RAY DIFFRACTION	f_chiral_restr	0.055	4918
X-RAY DIFFRACTION	f_plane_restr	0.006	6017

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 (%)
2.7506-2.7818	0.357	212	0.2811	4042	X-RAY DIFFRACTION	97
2.7818-2.8145	0.3849	228	0.2821	4099	X-RAY DIFFRACTION	100
2.8145-2.8489	0.3019	216	0.2663	4187	X-RAY DIFFRACTION	100
2.8489-2.8849	0.3336	220	0.264	4099	X-RAY DIFFRACTION	100
2.8849-2.9229	0.3232	202	0.2712	4202	X-RAY DIFFRACTION	100
2.9229-2.9629	0.3188	240	0.2593	4094	X-RAY DIFFRACTION	100
2.9629-3.0052	0.3127	193	0.256	4236	X-RAY DIFFRACTION	100
3.0052-3.0501	0.3115	176	0.2547	4160	X-RAY DIFFRACTION	100
3.0501-3.0977	0.3446	236	0.2552	4186	X-RAY DIFFRACTION	100
3.0977-3.1485	0.2668	220	0.2364	4097	X-RAY DIFFRACTION	100
3.1485-3.2027	0.3067	222	0.2318	4177	X-RAY DIFFRACTION	100
3.2027-3.261	0.3204	212	0.2194	4175	X-RAY DIFFRACTION	100
3.261-3.3237	0.2832	235	0.2273	4133	X-RAY DIFFRACTION	100
3.3237-3.3915	0.2828	245	0.2331	4180	X-RAY DIFFRACTION	100
3.3915-3.4652	0.264	204	0.2193	4144	X-RAY DIFFRACTION	100
3.4652-3.5458	0.2912	222	0.2008	4162	X-RAY DIFFRACTION	100
3.5458-3.6344	0.2506	212	0.1821	4147	X-RAY DIFFRACTION	100
3.6344-3.7326	0.2076	233	0.1824	4207	X-RAY DIFFRACTION	100
3.7326-3.8424	0.2245	234	0.1776	4141	X-RAY DIFFRACTION	100
3.8424-3.9663	0.2415	231	0.1747	4134	X-RAY DIFFRACTION	100
3.9663-4.108	0.2103	231	0.1582	4198	X-RAY DIFFRACTION	100
4.108-4.2723	0.1843	224	0.1518	4144	X-RAY DIFFRACTION	100
4.2723-4.4665	0.1862	250	0.143	4166	X-RAY DIFFRACTION	100
4.4665-4.7018	0.1938	201	0.1346	4180	X-RAY DIFFRACTION	100
4.7018-4.9959	0.1585	246	0.119	4204	X-RAY DIFFRACTION	100
4.9959-5.381	0.167	217	0.1309	4186	X-RAY DIFFRACTION	100
5.381-5.9212	0.2092	247	0.1569	4178	X-RAY DIFFRACTION	100
5.9212-6.7752	0.2208	221	0.1669	4205	X-RAY DIFFRACTION	100
6.7752-8.5251	0.1935	214	0.1563	4270	X-RAY DIFFRACTION	100
8.5251-42.9556	0.2018	253	0.1866	4306	X-RAY DIFFRACTION	100

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	0.0313	-0.0507	-0.0177	0.0614	0.0713	0.0676	-0.0659	0.0661	0.0601	-0.1795	-0.0017	-0.0933	-0.0546	-0.0777	-0.0001	0.352	0.04	-0.0338	0.4953	0.0668	0.3202	-65.4762	7.2246	11.8346
2	0.0305	-0.0094	0.0189	0.0352	-0.0423	0.0584	-0.009	0.118	0.0583	-0.1595	-0.1046	0.0113	0.0053	-0.0197	-0.0639	0.3678	0.134	-0.0978	0.713	0.1508	0.1369	-71.6068	10.3148	3.0907
3	0.0275	0.0203	0.0143	0.073	0.0262	0.1039	0.0748	0.0655	0.0417	0.0185	-0.1014	0.0236	-0.0393	-0.0767	-0.0301	0.2723	0.0742	-0.0601	0.4592	0.0327	0.2574	-82.1112	6.523	15.1421
4	0.0017	0.0049	0.0084	0.0333	-0.0218	0.0318	0.0025	0.0616	0.0558	-0.1426	-0.0199	0.0485	0.0112	0.0346	0.0051	0.4061	-0.0293	0.07	0.3786	0.1835	0.3028	-51.4445	25.6454	13.7214
5	0.3151	-0.1391	0.1811	0.119	-0.0113	0.2153	-0.0399	0.4587	0.0702	-0.132	-0.0816	0.0509	0.1384	-0.162	-0.1102	0.3265	-0.0664	-0.0402	0.4762	-0.1333	0.2115	-79.6981	-9.1403	12.2407
6	0.2537	0.0397	-0.2484	0.0069	-0.0373	0.2884	-0.0887	0.2256	-0.0938	-0.0387	-0.2863	0.2533	0.187	-0.059	-0.1893	0.3586	-0.113	-0.1244	0.787	-0.1702	0.4049	-102.1919	-6.3244	4.7408
7	0.0926	-0.1012	0.0581	0.1839	-0.0031	0.09	0.043	0.1131	0.1549	-0.2145	-0.195	0.0043	-0.071	-0.0256	-0.1744	0.2804	0.1463	-0.0513	0.3627	0.2687	0.3194	-84.2722	28.2416	21.7603
8	0.0491	-0.055	0.0386	0.1389	0.1138	0.2862	0.0629	0.051	0.0902	-0.0967	-0.0133	-0.0024	-0.1188	-0.0539	0.0997	0.3113	0.0852	-0.0044	0.4034	0.1169	0.2985	-78.567	24.8677	25.6901
9	0.0233	0.0029	0.0159	0.0038	0.0424	0.0487	0.0785	0.0782	0.1199	-0.03	-0.0416	0.0351	0.0613	-0.0894	0.0023	0.3081	0.0285	0.0144	0.185	0.1089	0.3596	-68.1016	29.9056	34.3503
10	0.4192	0.0329	-0.0295	0.2619	0.0084	0.0906	0.1339	0.1298	0.3977	-0.0272	-0.1091	-0.0556	-0.0349	-0.0008	0.0185	0.2013	0.0877	0.0145	0.1892	0.1344	0.163	-70.4028	21.7847	28.2086
11	0.0427	-0.0307	-0.0251	0.0694	0.0805	0.0805	0.142	0.273	0.2092	-0.1926	-0.2392	0.1713	-0.0212	-0.1201	-0.0186	0.2956	0.0788	-0.0482	0.3676	0.1155	0.4266	-97.6061	32.7615	26.6231
12	0.0198	0.0006	-0.046	0.081	0.0633	0.0379	-0.0796	-0.0474	0.2307	0.0004	0.1173	0.0691	0.0999	-0.1416	0.0015	0.3177	0.0885	0.0458	0.2486	0.0198	0.2749	-84.7689	20.3498	65.0537
13	0.0134	-0.0139	0.0054	0.0148	-0.0083	0.0072	-0.0779	-0.0485	0.1039	0.0711	-0.0449	-0.122	-0.156	0.0797	0	0.2657	-0.0429	0.0193	0.2137	0.0134	0.3581	-54.5557	26.9625	52.2484
14	0.0705	0.0151	-0.0199	0.0473	0.0259	0.0418	0.0033	-0.0628	0.1151	-0.0265	0.0355	-0.0605	-0.094	-0.0289	0.0292	0.2045	0.0644	0.0453	0.0766	0.0373	0.1904	-78.1801	23.9204	61.1655
15	0.0164	0.0273	0.0243	0.0671	0.0033	0.02	0.0047	0.0411	0.1211	0.0147	0.0289	-0.0488	0.0263	0.064	0.0002	0.2342	0.0152	-0.0385	0.2514	0.0122	0.2414	-52.3248	6.4058	48.956
16	0.0648	-0.0135	0.0573	0.0669	-0.0224	0.0406	-0.0791	-0.135	0.1314	0.059	0.0638	-0.0568	0.0298	0.0135	0.0016	0.2065	0.0074	-0.0389	0.202	0.0267	0.1485	-58.5746	8.3574	58.2016
17	0.0087	0.016	0.009	0.0133	0.0109	0.0095	-0.1326	0.0862	0.1059	0.101	-0.056	0.0075	-0.0316	0.0847	0	0.1999	0.0486	-0.0294	0.3135	0.0041	0.2891	-36.134	-10.4451	48.4347
18	0.1718	0.0461	0.1158	0.0367	0.0256	0.1211	0.016	0.0744	-0.0574	0.0072	-0.0163	0.1035	-0.0852	0.0656	0.0527	0.227	0.0413	0.01	0.1266	0.0753	0.2218	-74.8971	13.1155	54.1661
19	0.0827	-0.0479	0.0792	0.161	0.0325	0.0878	0.0661	-0.0344	0.0761	0.054	-0.0115	-0.1553	-0.2073	-0.0002	0.0344	0.2995	-0.0407	0.0369	0.1744	0.0909	0.337	-62.4137	28.3007	43.101
20	0.1831	-0.0788	-0.099	0.0306	0.0578	0.1494	0.1017	-0.1392	0.1805	0.151	0.1626	0.1595	-0.3688	0.0022	0.0387	0.2618	0.0864	0.0096	0.2624	0.0457	0.2804	-82.2843	24.4166	68.274
21	0.1368	0.0965	-0.0999	0.0713	-0.0253	0.2762	-0.1056	-0.0324	-0.209	0.2793	-0.0889	-0.0432	0.3246	0.3214	-0.0769	0.4892	0.1613	0.0868	0.2091	0.0526	0.5213	-3.2821	-45.1452	68.9753
22	-0.001	0.0008	0.001	-0.0026	0.0037	0.0204	-0.0664	-0.1501	0.0022	0.1695	0.0172	0.0471	0.0144	-0.1004	0.0002	0.5483	0.0571	0.1847	0.4835	0.0777	0.57	-20.9399	-46.0895	76.7418
23	0.0155	0.0346	-0.0218	-0.0074	0.0105	0.1776	-0.1041	0.0882	-0.1362	0.0137	0.0817	0.0181	0.128	0.2547	0.0056	0.39	0.2045	0.0162	0.4172	-0.0229	0.4656	15.0218	-39.8869	48.0753
24	0.0528	0.0367	-0.0011	0.0375	-0.0162	0.0235	0.0513	0.0992	-0.1392	-0.0126	-0.0094	0.0043	0.1505	0.0869	0.0395	0.5136	0.1955	0.0632	0.3043	-0.0326	0.6041	10.8929	-51.3719	48.3428
25	0.0515	-0.061	0.0423	0.0979	-0.0809	0.0603	-0.0582	0.1014	-0.0846	0.1116	0.0251	-0.0054	0.1872	0.13	0.0226	0.3452	0.1519	0.0159	0.3108	-0.0763	0.4042	6.6883	-39.34	43.9447
26	0.0675	-0.0986	-0.0666	0.1753	0.0015	0.4029	-0.1179	-0.1425	-0.1914	0.1656	-0.0103	0.0636	0.3335	0.3757	-0.2804	0.3932	0.2714	0.0456	0.1087	0.168	0.5129	-1.747	-44.9822	67.6912
27	0.0095	-0.0002	-0.0006	0.0085	0.0082	0.0038	-0.0695	-0.0831	0.0536	0.0067	-0.0348	-0.0054	-0.0034	-0.006	-0.0001	0.4868	0.1433	0.042	0.3766	0.0438	0.5265	-13.7912	-33.35	78.0889
28	0.0191	-0.0004	0.0259	-0.0031	-0.0082	0.0237	0.0421	-0.0397	0.0468	0.2161	0.0553	0.0899	-0.0589	0.13	-0.0001	0.2604	0.0519	0.0249	0.2613	0.0718	0.3025	-9.5585	-9.209	82.9116
29	0.0138	-0.0113	-0.0133	0.0273	0.004	0.0121	-0.1249	-0	0.0544	0.2028	-0.1453	-0.1262	-0.0665	0.1037	0.0001	0.2937	0.0845	-0.0834	0.5561	0.0254	0.3238	23.8942	-7.71	74.0076
30	0.0017	0.0126	0.008	0.0342	0.0529	0.0723	0.0986	-0.0199	0.0677	0.3142	-0.0618	0.0776	0.0317	0.0101	0.0411	0.3336	-0.0451	0.1895	0.3148	-0.0102	0.26	-8.7195	-1.2155	90.1661
31	0.1948	0.2149	-0.1578	0.2044	-0.119	0.0774	0.0541	0.0712	-0.0967	0.149	-0.0874	-0.0139	-0.0372	0.1338	-0.0352	0.2218	0.1216	-0.0061	0.3901	0.0335	0.2707	18.236	-18.6925	63.2032
32	0.0173	0.031	0.0246	0.1137	-0.0043	0.0018	-0.1268	-0.2436	-0.1391	0.1799	0.0752	-0.0083	0.0988	0.2615	-0.0019	0.2909	0.1209	-0.0404	0.3973	0.079	0.3069	12.8494	-23.2265	71.2316
33	0.0122	-0.0011	-0.0055	0.0041	-0.0132	0.0838	-0.0528	0.0086	-0.0075	-0.0112	-0.106	-0.1132	-0.0435	0.05	-0.0263	0.4374	0.2781	-0.0612	0.5689	-0.0281	0.463	30.7679	-44.6004	56.1374
34	0.1102	-0.0287	-0.0452	0.2449	-0.0003	0.0912	-0.0502	-0.0046	-0.0183	0.1115	0.0474	-0.0016	0.1206	0.2695	-0.0057	0.2528	0.0194	-0.0043	0.3883	0.0464	0.2573	9.3141	-7.0777	67.7054
35	0.1545	0.0836	0.0328	0.0788	0.0316	0.0235	0.0363	-0.1433	0.1519	0.275	-0.05	0.1301	-0.1353	0.1786	-0.0318	0.2808	0.0163	0.0382	0.2805	0.0458	0.1653	-5.5793	-6.3574	86.3979
36	0.1446	0.136	0.0494	0.1429	0.0066	0.1831	-0.1725	0.1245	-0.2385	-0.1643	-0.0167	-0.0375	0.1874	0.0997	-0.0538	0.4734	0.133	0.0017	0.3502	-0.1561	0.5901	-14.8377	-44.2792	30.121
37	0.0201	0.0234	-0.0184	0.0211	-0.0119	0.012	0.0232	-0.0404	-0.0062	-0.0769	0.0703	0.0664	0.1584	0.0126	0.0928	0.4367	0.0852	-0.0275	0.1986	-0.2159	0.6409	-17.0763	-50.6695	27.9622
38	0.0387	0.029	0.007	0.1607	0.01	0.1515	0.0164	0.2133	-0.212	-0.1468	-0.0996	-0.0073	0.204	0.1979	-0.0216	0.3317	0.1394	-0.0255	0.4579	-0.192	0.3897	4.8305	-32.6416	24.7058
39	0.0053	-0.0218	0.0274	0.1237	-0.0719	0.0725	0.0631	0.1194	-0.137	-0.0932	0.0326	0.0044	0.1136	0.0204	0.0332	0.418	0.1194	-0.0593	0.5177	-0.1624	0.4337	0.4082	-31.5063	21.8873
40	0.0033	0.003	0.0006	0.009	0.0154	0.0206	-0.0391	0.145	0.0338	-0.0586	0.0435	0.0564	0.0647	0.0494	-0	0.2938	0.0946	0.0683	0.6126	0.0029	0.3427	25.0529	-14.2395	13.9633
41	0.0637	0.1367	0.0216	0.1969	-0.0391	0.2407	-0.2421	0.1528	-0.1178	-0.2741	-0.0599	0.0631	0.2249	0.1164	-0.3665	0.2987	0.2044	0.0345	0.0883	-0.2241	0.404	-2.9547	-41.358	36.0349
42	0.0055	-0.0141	-0.0095	0.0094	0.0061	0.0043	-0.0389	0.0433	-0.0597	-0.0155	0.054	0.0148	0.1364	0.047	-0	0.5178	0.0488	-0.0988	0.4385	-0.2727	0.6732	-25.1505	-45.7168	17.6002
43	0.0052	0.0004	0.0018	0.007	-0.0099	0.0092	-0.0012	0.0087	-0.0203	0.0235	0.0433	0.0689	0.0385	-0.0231	0.0001	0.5245	0.0515	0.0436	0.244	-0.018	0.6695	-24.7113	-46.2912	44.0914
44	0.0499	0.0256	0.0423	0.0954	0.0025	0.091	-0.0346	0.144	0.082	-0.131	-0.0205	0.0705	0.0378	0.2367	0.0004	0.3226	0.0613	-0.0701	0.4897	-0.0678	0.3144	-8.2293	-8.6666	15.7314
45	0.0103	0.0212	-0.0277	0.0382	-0.0563	0.0683	-0.0694	0.0748	-0.0012	-0.336	0.0394	0.1363	-0.0105	0.0992	-0.0365	0.3001	0.0774	-0.1824	0.5463	-0.0569	0.3327	-27.6002	-3.7067	11.5036
46	0.0181	0.0046	-0.0191	0.1353	0.0295	0.0099	0.0466	0.1743	0.0124	-0.1484	-0.031	-0.0261	0.0143	0.1297	-0	0.2602	0.0645	-0.0367	0.4609	-0.0406	0.2893	10.764	-9.6393	26.5012
47	0.0065	0.0271	0.0384	0.0143	0.0654	0.0915	0.1018	0.1826	0.0979	-0.0391	-0.117	-0.053	0.0524	0.1584	0	0.2399	0.0101	0.0435	0.5059	0.036	0.2714	6.88	2.5493	24.3411
48	0.1522	0.1681	-0.0662	0.3305	0.0237	0.1896	0.0118	0.2375	0.0072	-0.0893	-0.0238	0.0073	-0.0195	0.1588	0.0042	0.1611	0.0747	-0.0275	0.3753	-0.0546	0.2215	4.9727	-7.6785	25.7057
49	0.0478	-0.0358	0.0345	0.0318	-0.0079	0.0317	-0.0188	0.2697	-0.0625	-0.22	-0.0165	0.1765	0.0397	-0.0333	0	0.3251	0.0419	-0.1144	0.4932	-0.0361	0.3115	-21.6181	-2.1428	14.8813
50	0.0274	-0.0325	0.0171	0.0358	-0.0239	0.0117	0.0568	0.0592	-0.0441	0.1001	0.0061	0.0311	0.0859	0.0861	-0.0001	0.2549	-0.0362	0.0143	0.2465	0.0475	0.2627	-12.502	17.3367	53.5228
51	0.0005	0.011	-0.0015	0.0055	0.0124	0.0791	-0.0606	0.0664	0.1376	-0.0619	-0.087	-0.1181	-0.1415	0.1348	-0.0005	0.2204	-0.0711	-0.0463	0.4058	0.1146	0.4248	18.9215	13.7979	40.0794
52	0.0171	0.0089	0.0181	0.0114	0.016	0.0626	0.001	0.0726	0.0719	0.0973	0.0215	0.0475	-0.1427	0.0617	0.0053	0.2857	-0.0013	0.0345	0.1888	0.0974	0.3861	-14.3364	26.7697	48.8406
53	0.0206	-0.0428	-0.1259	0.0245	-0.0357	0.1126	0.026	0.0397	0.0017	0.0058	-0.0603	0.0391	-0.0791	0.1787	-0	0.2403	0.026	-0.0185	0.4096	-0.0157	0.2965	15.4076	-0.5245	47.5773
54	0.0107	0.0116	-0.0124	0.0097	-0.0189	0.0103	0.0024	0.1265	0.0091	-0.0339	0.1388	0.0863	0.0664	-0.1021	-0	0.2657	-0.0583	-0.0062	0.3886	-0.0426	0.2799	18.8401	11.7176	66.3501
55	0.0359	0.0482	0.0141	0.036	-0.0198	0.0427	0.0387	-0.0702	0.1034	-0.0386	-0.0398	-0.0365	-0.1127	0.2246	-0	0.232	-0.0272	-0.0238	0.3415	-0.0248	0.2689	13.6442	4.4051	56.3446
56	0.0029	-0.0029	0.0123	0.008	-0.0045	0.0104	-0.057	-0.0619	-0.0286	0.0655	-0.0258	-0.064	0.0285	0.1247	-0.0002	0.2381	0.0511	-0.0721	0.6882	0.1131	0.448	37.1115	-14.1003	64.8188
57	0.0039	0.001	-0.0067	0.032	-0.0083	0.0212	0.0369	-0.0398	-0.0415	-0.0221	-0.0517	-0.0202	-0.0129	0.0595	-0	0.2081	0.0339	-0.01	0.3525	0.0052	0.2866	3.4541	-4.1068	45.968
58	0.0162	-0.0478	0.0487	0.1021	-0.0867	0.0832	0.0599	-0.0315	0.0826	-0.0073	-0.0335	0.0064	-0.1471	0.2249	-0.01	0.2414	-0.0731	0.0285	0.3138	0.022	0.2761	1.7003	13.7267	45.3486
59	0.0691	-0.0265	0.0113	0.039	0.0219	0.0108	0.1853	0.1438	0.0426	0.0013	-0.0212	0.0721	-0.1776	-0.061	0.012	0.2704	-0.054	0.004	0.226	0.0332	0.2649	-10.4946	18.1738	43.5484
60	0.3937	0.1792	0.058	0.4238	-0.1003	0.2891	-0.1489	-0.011	-0.1583	0.0354	-0.1579	-0.0394	0.3389	-0.3003	-0.5665	0.5836	-0.3637	0.1869	0.0884	-0.3125	0.3498	-75.9982	-33.9468	32.4026
61	0.6019	-0.1684	0.3081	0.1775	0.1268	0.3208	-0.025	0.3229	0.1764	-0.0948	-0.1953	-0.1269	0.5547	-0.2631	-0.4204	0.4558	-0.2594	0.0082	0.131	-0.3361	-0.0206	-73.3157	-26.2992	27.2758
62	0.0182	-0.0442	0.0071	0.0917	0.0137	0.0639	-0.0326	0.0336	-0.0875	0.0003	-0.15	0.0637	0.1407	-0.0387	-0.2573	0.4286	-0.1563	0.0283	0.301	-0.3888	0.0602	-65.7651	-24.8636	12.7388
63	0.4455	-0.2465	0.1128	0.3255	0.0893	0.1099	0.099	0.3018	0.1883	-0.1744	-0.24	-0.2342	0.2207	-0.2317	-0.2385	0.3064	-0.1208	-0.061	0.1877	-0.2111	-0.0628	-68.4997	-12.844	17.4935
64	0.0627	0.0607	-0.1103	0.3272	-0.0689	0.3747	-0.1617	0.0638	-0.0667	0.0171	-0.1553	-0.1106	0.6069	-0.1373	-0.5988	0.4758	-0.1912	0.0481	0.2826	-0.2706	0.1955	-70.4287	-28.7438	36.1733
65	0.0059	-0.0206	0.0085	0.036	-0.0258	0.0155	-0.099	-0.0095	-0.1946	-0.0083	0.0418	0.0052	0.3269	-0.1755	-0.0447	0.7055	-0.3524	0.1275	0.4581	-0.229	0.4223	-89.8373	-39.1739	33.6295
66	0.0017	0.0209	0.0656	0.1792	-0.0988	0.5328	-0.0965	0.0245	0.0516	0.0592	-0.1077	-0.0168	0.2952	0.2324	-0.1004	0.2764	-0.0204	0.0156	0.1265	-0.0472	0.2266	-63.7728	-14.7244	65.3814
67	0.0152	0.0001	0.0134	0.0244	0.0108	0.0138	0.0154	-0.0815	-0.0422	0.0831	0.0936	-0.0177	0.0322	-0.0643	-0.0002	0.3186	0.0161	0.032	0.3076	0.041	0.2109	-79.7135	-19.6498	79.2816
68	0.1255	0.0338	0.0652	0.0358	-0.0406	0.2025	-0.0156	0.1153	-0.0665	0.0705	-0.0298	-0.0111	0.1416	0.1867	-0.0048	0.2898	0.0232	0.0081	0.0607	0.001	0.1587	-58.14	-14.3841	47.5968
69	0.0549	-0.0558	0.1239	0.188	-0.1639	0.2787	-0.1175	0.0043	-0.154	-0.0015	-0.1125	0.0093	0.2357	0.1523	-0.1651	0.323	0.0232	0.0709	0.0657	-0.0407	0.2419	-60.097	-22.4116	47.9515
70	0.0074	-0.0168	0.012	0.0248	0.0139	0.0522	-0.0329	0.1082	-0.035	0.0236	0.009	-0.0038	0.0212	0.0533	-0.0226	0.4451	0.1335	0.0364	0.3385	-0.075	0.1327	-45.0899	-25.4989	21.4085
71	0.0124	-0.0359	-0.0707	0.0757	0.0638	0.2023	-0.0231	-0.0294	-0.0121	0.001	-0.0068	-0.0327	0.0848	0.0963	0	0.228	-0.0078	-0.0198	0.1934	-0.0039	0.1777	-63.5469	-7.4479	57.9372
72	0.0019	0.0374	0.0307	0.0178	0.0328	0.1783	0.0108	-0.1073	-0.0444	0.1378	-0.0582	-0.0719	-0.0176	-0.0749	-0.0362	0.3597	0.0015	0.0859	0.1129	0.0662	0.27	-76.7132	-20.7261	72.6361
73	0.3898	-0.0146	0.0738	0.5341	-0.088	0.2242	0.0157	0.1338	0.0135	-0.1207	-0.0656	0.0781	0.0658	-0.2137	-0.1138	0.3302	-0.0464	-0.0771	0.6483	-0.1655	0.2496	-87.3893	-7.4575	5.3126
74	0.003	0.0047	0.0048	0.0053	-0.0033	0.0076	0.02	-0.0178	0.0108	-0.1295	0.016	0.1124	0.0419	-0.0393	-0	0.4569	-0.1436	-0.1471	0.7786	-0.1226	0.4901	-107.4599	-11.0271	3.1413
75	0.1245	-0.059	0.0104	0.1694	0.0866	0.1156	0.0768	0.125	-0.0888	-0.187	-0.1273	0.0848	0.1086	-0.2338	-0.1013	0.2425	-0.1012	-0.1208	0.4042	-0.1102	0.1988	-82.7715	-6.0401	11.2998

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'H' and (resid 129 through 174 )
2	X-RAY DIFFRACTION	2	chain 'H' and (resid 175 through 231 )
3	X-RAY DIFFRACTION	3	chain 'H' and (resid 232 through 265 )
4	X-RAY DIFFRACTION	4	chain 'H' and (resid 266 through 295 )
5	X-RAY DIFFRACTION	5	chain 'H' and (resid 296 through 386 )
6	X-RAY DIFFRACTION	6	chain 'H' and (resid 387 through 477 )
7	X-RAY DIFFRACTION	7	chain 'I' and (resid 20 through 73 )
8	X-RAY DIFFRACTION	8	chain 'I' and (resid 74 through 148 )
9	X-RAY DIFFRACTION	9	chain 'I' and (resid 149 through 197 )
10	X-RAY DIFFRACTION	10	chain 'I' and (resid 198 through 386 )
11	X-RAY DIFFRACTION	11	chain 'I' and (resid 387 through 477 )
12	X-RAY DIFFRACTION	12	chain 'J' and (resid 18 through 46 )
13	X-RAY DIFFRACTION	13	chain 'J' and (resid 47 through 73 )
14	X-RAY DIFFRACTION	14	chain 'J' and (resid 74 through 128 )
15	X-RAY DIFFRACTION	15	chain 'J' and (resid 129 through 174 )
16	X-RAY DIFFRACTION	16	chain 'J' and (resid 175 through 265 )
17	X-RAY DIFFRACTION	17	chain 'J' and (resid 266 through 295 )
18	X-RAY DIFFRACTION	18	chain 'J' and (resid 296 through 343 )
19	X-RAY DIFFRACTION	19	chain 'J' and (resid 344 through 386 )
20	X-RAY DIFFRACTION	20	chain 'J' and (resid 387 through 477 )
21	X-RAY DIFFRACTION	21	chain 'A' and (resid 20 through 85 )
22	X-RAY DIFFRACTION	22	chain 'A' and (resid 86 through 112 )
23	X-RAY DIFFRACTION	23	chain 'A' and (resid 113 through 174 )
24	X-RAY DIFFRACTION	24	chain 'A' and (resid 175 through 231 )
25	X-RAY DIFFRACTION	25	chain 'A' and (resid 232 through 317 )
26	X-RAY DIFFRACTION	26	chain 'A' and (resid 318 through 454 )
27	X-RAY DIFFRACTION	27	chain 'A' and (resid 455 through 476 )
28	X-RAY DIFFRACTION	28	chain 'B' and (resid 15 through 46 )
29	X-RAY DIFFRACTION	29	chain 'B' and (resid 47 through 73 )
30	X-RAY DIFFRACTION	30	chain 'B' and (resid 74 through 98 )
31	X-RAY DIFFRACTION	31	chain 'B' and (resid 99 through 148 )
32	X-RAY DIFFRACTION	32	chain 'B' and (resid 149 through 265 )
33	X-RAY DIFFRACTION	33	chain 'B' and (resid 266 through 295 )
34	X-RAY DIFFRACTION	34	chain 'B' and (resid 296 through 386 )
35	X-RAY DIFFRACTION	35	chain 'B' and (resid 387 through 478 )
36	X-RAY DIFFRACTION	36	chain 'C' and (resid 19 through 56 )
37	X-RAY DIFFRACTION	37	chain 'C' and (resid 57 through 98 )
38	X-RAY DIFFRACTION	38	chain 'C' and (resid 99 through 184 )
39	X-RAY DIFFRACTION	39	chain 'C' and (resid 185 through 265 )
40	X-RAY DIFFRACTION	40	chain 'C' and (resid 266 through 295 )
41	X-RAY DIFFRACTION	41	chain 'C' and (resid 296 through 386 )
42	X-RAY DIFFRACTION	42	chain 'C' and (resid 387 through 454 )
43	X-RAY DIFFRACTION	43	chain 'C' and (resid 455 through 478 )
44	X-RAY DIFFRACTION	44	chain 'D' and (resid 20 through 73 )
45	X-RAY DIFFRACTION	45	chain 'D' and (resid 74 through 98 )
46	X-RAY DIFFRACTION	46	chain 'D' and (resid 99 through 148 )
47	X-RAY DIFFRACTION	47	chain 'D' and (resid 149 through 197 )
48	X-RAY DIFFRACTION	48	chain 'D' and (resid 198 through 386 )
49	X-RAY DIFFRACTION	49	chain 'D' and (resid 387 through 475 )
50	X-RAY DIFFRACTION	50	chain 'E' and (resid 15 through 46 )
51	X-RAY DIFFRACTION	51	chain 'E' and (resid 47 through 73 )
52	X-RAY DIFFRACTION	52	chain 'E' and (resid 74 through 98 )
53	X-RAY DIFFRACTION	53	chain 'E' and (resid 99 through 163 )
54	X-RAY DIFFRACTION	54	chain 'E' and (resid 164 through 184 )
55	X-RAY DIFFRACTION	55	chain 'E' and (resid 185 through 265 )
56	X-RAY DIFFRACTION	56	chain 'E' and (resid 266 through 295 )
57	X-RAY DIFFRACTION	57	chain 'E' and (resid 296 through 317 )
58	X-RAY DIFFRACTION	58	chain 'E' and (resid 318 through 406 )
59	X-RAY DIFFRACTION	59	chain 'E' and (resid 407 through 481 )
60	X-RAY DIFFRACTION	60	chain 'F' and (resid 20 through 73 )
61	X-RAY DIFFRACTION	61	chain 'F' and (resid 74 through 174 )
62	X-RAY DIFFRACTION	62	chain 'F' and (resid 175 through 231 )
63	X-RAY DIFFRACTION	63	chain 'F' and (resid 232 through 314 )
64	X-RAY DIFFRACTION	64	chain 'F' and (resid 315 through 386 )
65	X-RAY DIFFRACTION	65	chain 'F' and (resid 387 through 478 )
66	X-RAY DIFFRACTION	66	chain 'G' and (resid 20 through 73 )
67	X-RAY DIFFRACTION	67	chain 'G' and (resid 74 through 98 )
68	X-RAY DIFFRACTION	68	chain 'G' and (resid 99 through 174 )
69	X-RAY DIFFRACTION	69	chain 'G' and (resid 175 through 265 )
70	X-RAY DIFFRACTION	70	chain 'G' and (resid 266 through 295 )
71	X-RAY DIFFRACTION	71	chain 'G' and (resid 296 through 386 )
72	X-RAY DIFFRACTION	72	chain 'G' and (resid 387 through 476 )
73	X-RAY DIFFRACTION	73	chain 'H' and (resid 20 through 73 )
74	X-RAY DIFFRACTION	74	chain 'H' and (resid 74 through 98 )
75	X-RAY DIFFRACTION	75	chain 'H' and (resid 99 through 128 )

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