PDB-6igd: Crystal structure of HPV58/33 chimeric L1 pentamer

ID or keywords:

Entry

Database: PDB / ID: 6igd

Title

Crystal structure of HPV58/33 chimeric L1 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 58

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 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	Nov 21, 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	6igd.cif.gz	2.3 MB	Display	PDBx/mmCIF format
PDB format	pdb6igd.ent.gz	1.9 MB	Display	PDB format
PDBx/mmJSON format	6igd.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/ig/6igd ftp://data.pdbj.org/pub/pdb/validation_reports/ig/6igd	HTTPS FTP

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Related structure data

Related structure data	9665C 9666C 9667C 6igcC 6igeC 6igfC 5y9eS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6igc-2 6igc-3 6igc-4 6igc-5 6igc-1 6igc-7 6igc-8 6igf-2 5y9e-d 6igc-6 6ige-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#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

591 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
296 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
296 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	153.686, 105.833, 154.713
Angle α, β, γ (deg.)	90.00, 99.55, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Major capsid protein L1 Mass: 59102.191 Da / Num. of mol.: 10 / Mutation: S80N, N82T, N84A, V87L, C202S, G378S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Human papillomavirus type 58 / Gene: L1 / Production host: Escherichia coli (E. coli) / Strain (production host): ER2566 / References: UniProt: P26535
#2: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1420 / 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: 2.1 Å³/Da / Density % sol: 41.48 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, hanging drop / Details: 0.2M potassium thiocyanate, 23% (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: 2.5→50 Å / Num. obs: 169844 / % possible obs: 99.8 % / Redundancy: 3.7 % / R_sym value: 0.134 / Net I/σ(I): 11.1
Reflection shell	Resolution: 2.5→2.54 Å / Num. unique obs: 8408 / R_sym value: 0.833

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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: 2.5→40.8 Å / SU ML: 0.29 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.25

	R_factor	Num. reflection	% reflection
R_free	0.2157	8264	4.87 %
R_work	0.182	-	-
obs	0.1837	169768	99.55 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.5→40.8 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	33241	0	0	1420	34661

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	34103
X-RAY DIFFRACTION	f_angle_d	0.669	46265
X-RAY DIFFRACTION	f_dihedral_angle_d	12.53	20205
X-RAY DIFFRACTION	f_chiral_restr	0.046	4942
X-RAY DIFFRACTION	f_plane_restr	0.004	6038

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 (%)
2.4935-2.5219	0.3145	256	0.2808	5057	X-RAY DIFFRACTION	93
2.5219-2.5515	0.2986	288	0.2668	5305	X-RAY DIFFRACTION	100
2.5515-2.5827	0.3388	306	0.259	5346	X-RAY DIFFRACTION	100
2.5827-2.6153	0.2856	277	0.2426	5378	X-RAY DIFFRACTION	100
2.6153-2.6497	0.2786	269	0.2351	5351	X-RAY DIFFRACTION	100
2.6497-2.686	0.278	296	0.2362	5323	X-RAY DIFFRACTION	100
2.686-2.7244	0.2574	279	0.2271	5377	X-RAY DIFFRACTION	100
2.7244-2.7651	0.2518	270	0.217	5362	X-RAY DIFFRACTION	100
2.7651-2.8083	0.2662	284	0.2203	5341	X-RAY DIFFRACTION	100
2.8083-2.8543	0.2735	232	0.2166	5454	X-RAY DIFFRACTION	100
2.8543-2.9035	0.266	268	0.2157	5385	X-RAY DIFFRACTION	100
2.9035-2.9563	0.2486	262	0.2131	5378	X-RAY DIFFRACTION	100
2.9563-3.0131	0.2673	305	0.2241	5391	X-RAY DIFFRACTION	100
3.0131-3.0746	0.2738	284	0.2206	5343	X-RAY DIFFRACTION	100
3.0746-3.1414	0.2476	264	0.1984	5357	X-RAY DIFFRACTION	100
3.1414-3.2145	0.2321	299	0.2001	5398	X-RAY DIFFRACTION	100
3.2145-3.2948	0.2369	260	0.193	5400	X-RAY DIFFRACTION	100
3.2948-3.3839	0.2561	257	0.1949	5379	X-RAY DIFFRACTION	100
3.3839-3.4834	0.2232	289	0.1802	5367	X-RAY DIFFRACTION	100
3.4834-3.5958	0.1986	240	0.1687	5470	X-RAY DIFFRACTION	100
3.5958-3.7242	0.1949	265	0.1645	5402	X-RAY DIFFRACTION	100
3.7242-3.8732	0.1747	252	0.1574	5413	X-RAY DIFFRACTION	100
3.8732-4.0493	0.1976	330	0.1538	5364	X-RAY DIFFRACTION	100
4.0493-4.2626	0.1758	230	0.1395	5462	X-RAY DIFFRACTION	100
4.2626-4.5294	0.1581	293	0.1371	5423	X-RAY DIFFRACTION	100
4.5294-4.8785	0.1582	290	0.1277	5376	X-RAY DIFFRACTION	100
4.8785-5.3685	0.1509	281	0.1358	5459	X-RAY DIFFRACTION	100
5.3685-6.1431	0.1685	296	0.1604	5406	X-RAY DIFFRACTION	100
6.1431-7.731	0.2229	247	0.1826	5483	X-RAY DIFFRACTION	99
7.731-40.7901	0.2019	295	0.1883	5562	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	0.0021	-0.0793	-0.0694	0.2146	0.2082	0.1419	0.046	0.0115	0.0766	-0.0065	0.0064	0.014	0.0129	-0.0537	0	0.2684	0.0407	0.0064	0.2749	-0.0091	0.3111	-43.8942	55.3296	-67.3272
2	0.1871	0.0434	-0.0325	0.0558	0.2582	0.1148	0.0573	0.0603	0.0448	-0.0186	0.0343	0.0103	-0.0149	-0.0761	0	0.314	-0.0057	0.0015	0.2642	0.0069	0.3307	-21.8617	46.5073	-87.6994
3	0.0397	-0.1101	0.129	0.0221	0.0411	-0.0717	-0.0053	0.0474	0.0447	0.0181	0.0291	0.0041	-0.0238	0.0014	-0	0.3039	0.0065	0.0038	0.2915	0.0027	0.2933	-29.0533	44.4825	-81.4136
4	0.7351	-0.2702	-0.2225	0.1319	0.2914	0.1848	0.0741	0.0413	0.1853	0.0066	-0.0442	0.1157	0.0516	-0.0145	0.0007	0.3111	0.0568	0.0418	0.3266	-0.0249	0.4067	-43.4289	58.2305	-60.1444
5	0.3365	0.0655	0.1856	0.0473	0.1736	0.3109	-0.0183	0.0264	-0.0218	0.0014	0.0523	0.0708	0.0716	-0.0466	0	0.3076	-0.0117	-0.0027	0.3166	-0.0018	0.3206	-60.2107	16.6931	-77.6197
6	0.027	0.0377	0.0793	0.0755	0.0889	0.1268	-0.009	-0.1224	-0.0861	-0.2033	-0.0302	0.0619	0.0297	-0.0015	0.0005	0.2588	-0.0133	0.0396	0.4744	-0.0109	0.4052	-68.1712	16.6634	-65.9741
7	-0.0254	-0.1464	-0.0103	0.1035	0.0375	0.1177	-0.0769	-0.0139	0.0104	-0.0462	0.0423	0.0428	0.0973	-0.0009	0	0.2556	-0.0309	-0.0083	0.4089	-0.0145	0.2881	-51.0596	18.4327	-79.0414
8	-0.0031	0.2027	0.0543	0.2011	0.2289	0.0814	0.0074	-0.0239	-0.0801	-0.081	0.0747	-0.0204	-0.0242	0.0105	-0.0001	0.3158	0.007	-0.0097	0.3743	-0.0051	0.3155	-35.5743	29.0765	-97.4383
9	0.0612	0.0853	-0.0144	0.1776	-0.0286	0.0241	0.0521	0.2037	-0.019	0.0894	0.0032	-0.0195	0.0472	-0.2168	-0.0003	0.304	0.0642	0.0054	0.4412	-0.0092	0.4074	-53.4006	35.005	-87.0956
10	-0.0988	0.0851	-0.0606	0.0681	0.028	0.1316	-0.0087	0.0734	0.0223	0.0272	0.0208	0.0294	0.0019	-0.0614	-0	0.24	0.0091	0.0036	0.2943	-0.0117	0.2823	-45.8636	24.4873	-84.9813
11	0.2269	0.1437	-0.4945	0.2925	-0.2908	0.3771	-0.0547	0.0891	0.0209	0.0484	0.0404	0.0004	0.1905	-0.2579	0	0.258	0.0102	0.0104	0.39	0.001	0.3679	-66.6503	19.9426	-65.1725
12	0.0325	-0.0131	0.0972	0.0801	-0.0541	0.0682	0.0012	-0.0403	-0.0206	-0.0195	0.0231	-0.097	-0.0559	-0.0341	0	0.325	-0.0197	-0.0073	0.3239	-0.0348	0.3156	-2.4657	48.7056	-58.135
13	-0.0054	-0.2959	0.1005	0.2197	-0.107	0.0511	0.0038	-0.0113	0.0173	-0.0363	-0.0462	0.01	-0.0388	0.0102	0	0.2852	-0.0184	0.0029	0.3621	-0.0027	0.3022	-3.8522	29.6335	-86.147
14	0.0385	-0.1122	-0.0464	0.2482	0.2383	0.102	-0.0578	0.1672	0.0257	0.0718	0.0979	-0.0096	-0.1115	0.1357	-0.0001	0.2588	0.0003	0.014	0.3407	-0.0134	0.2846	6.6362	30.945	-80.0877
15	-0.0814	0.0773	0.0426	0.1138	0.0312	0.0419	0.0099	0.0141	0.0106	0.0058	0.0088	-0.0409	-0.0188	0.0112	-0	0.2919	-0.0004	-0.0008	0.3097	-0.0091	0.2938	-4.7518	38.238	-68.0739
16	-0.0468	-0.1037	0.2055	0.1258	-0.3291	0.2512	-0.0204	0.1234	-0.0054	0.107	0.0305	-0.0004	-0.1028	-0.161	-0	0.3651	0.0328	-0.0031	0.3652	-0.0274	0.2576	2.3449	7.4038	-59.3252
17	0.1029	-0.019	-0.2174	-0.0221	0.0961	0.0977	0.01	0.0259	-0.0307	0.0132	0.0112	0.0415	-0.0396	0.1339	-0	0.3177	0.0412	-0.0215	0.3233	0.019	0.3114	6.099	5.7399	-54.9902
18	-0.0119	0.0529	0.0494	0.0579	0.0585	0.033	-0.1343	0.113	0.0873	-0.0416	0.1082	0.1116	-0.0791	0.2208	-0.0002	0.2931	0.0012	0.0208	0.3429	-0.0689	0.2844	-11.1323	9.7944	-96.9269
19	0.1837	-0.0281	0.1398	0.0868	-0.0104	0.0843	0.0348	0.0473	-0.0399	0.0876	-0.0342	0.022	-0.0185	0.0703	0	0.3054	0.0358	0.0091	0.2683	-0.0281	0.3524	-7.8182	4.2224	-74.2024
20	0.0442	0.0188	0.0051	0.0007	-0.0006	-0.0168	0.0099	0.0602	0.0535	-0.0059	-0.0243	0.0815	0.0346	0.1585	-0	0.3625	0.0399	0.0134	0.333	-0.0232	0.3267	-7.5999	-5.2863	-79.5963
21	0.2266	0.0976	0.0485	-0.1913	-0.0061	0.0622	-0.0147	0.0457	-0.027	0.0328	0.0034	0.0118	0.0105	0.0541	0	0.3502	0.0208	0.0027	0.2897	-0.0365	0.339	-13.7813	3.7505	-81.4134
22	0.1677	0.2126	0.1478	0.1886	0.0427	0.0653	0.0891	0.0021	-0.0832	-0.134	0.0735	0.1884	0.0861	0.0296	-0	0.3266	0.0473	-0.0021	0.2868	-0.0093	0.3141	-5.3462	5.297	-56.3877
23	0.0975	-0.0325	0.0523	-0.0925	0.0033	0.1377	0.0278	0.032	0.0317	0.0183	0.0486	0.0526	0.0413	0.0979	0.0001	0.316	0.0112	-0.001	0.351	-0.0291	0.2797	6.2272	19.6331	-77.1213
24	0.1047	0.1103	0.0237	0.0817	0.0098	0.0755	0.076	0.0988	-0.0413	0.0931	-0.2075	-0.0641	0.2747	0.0942	0.0051	0.4772	0.0668	0.0512	0.3755	0.0437	0.4302	3.7747	-10.4961	-48.4933
25	0.0547	0.0136	0.0969	0.1898	-0.2402	0.293	-0.018	-0.1355	-0.1517	0.0843	-0.1111	0.0614	-0.0487	0.1236	0	0.3381	0.0221	-0.0381	0.3132	-0.0043	0.338	2.8037	14.7637	-51.4619
26	0.1357	0.1731	-0.0355	-0.0116	-0.1543	0.2488	0.0376	-0.0643	-0.0316	-0.0646	0.0256	0.0414	0.0492	0.0499	-0	0.3555	0.0104	0.0218	0.2096	-0.0073	0.3462	-31.8936	-11.0088	-67.9476
27	0.0433	-0.3356	-0.1562	0.2246	-0.0276	0.0247	0.0289	0.0199	-0.0042	0.0312	-0.0288	-0.013	0.0292	0.0154	-0.0003	0.2816	-0.0469	-0.0254	0.3654	-0.0725	0.3214	-39.536	5.6535	-93.7886
28	-0.1579	0.0218	0.0262	0.0972	0.0054	0.09	-0.0149	0.032	-0.0428	0.0137	-0.0062	0.0287	0.0136	-0.0168	0	0.2397	-0.0103	0.0014	0.2457	-0.0103	0.268	-33.3597	1.5973	-82.0999
29	0.0541	-0.0746	0.0293	0.1861	-0.3489	0.4215	-0.0588	0.0264	-0.0632	0.0095	0.0782	0.0618	0.1764	0.0989	-0	0.3784	-0.0409	0.0299	0.1933	-0.0084	0.3953	-37.6878	-13.9733	-57.9025
30	-0.1823	0.1628	-0.1821	0.1122	-0.0324	0.3705	0.0191	-0.0426	0.0265	-0.0503	0.0316	0.0034	0.0292	0.0424	0	0.2884	-0.0104	-0.0154	0.3058	0.0265	0.3086	-16.4282	57.2156	-8.5341
31	0.0232	-0.0094	0.0678	-0.0166	-0.0472	0.072	0.1088	-0.1776	-0.1314	-0.1533	-0.0636	-0.0363	-0.1566	-0.0364	-0.0001	0.322	-0.01	-0.0021	0.3726	0.0001	0.293	-42.3704	43.2018	22.8258
32	0.3505	-0.0066	-0.0892	-0.0346	-0.1417	0.0249	0.0816	0.0435	0.0194	0.0321	-0.0346	0.0498	-0.0247	0.0148	0	0.3396	0.0145	-0.0056	0.3296	-0.0042	0.3214	-36.8497	54.4975	4.2996
33	-0.0419	0.137	-0.1219	0.1737	-0.1277	0.0018	-0.0001	-0.0375	0.0445	-0.0258	-0.0018	-0.0228	-0.0108	-0.0188	0	0.3186	0.0131	-0.0211	0.3138	-0.0031	0.3115	-25.6422	51.4346	-1.1707
34	0.3884	0.0011	-0.2007	-0.1601	-0.1183	0.0687	-0.0297	0.0213	-0.0283	-0.0048	-0.0113	0.0045	-0.0179	-0.0187	0	0.2846	0.0364	0.0285	0.2482	0.006	0.2705	-6.9676	16.8712	-3.4223
35	0.0152	0.0499	0.0688	0.2841	-0.1872	0.1834	-0.0498	0.0212	-0.0648	0.0744	-0.0398	0.0158	0.004	-0.0266	-0	0.3232	0.0057	-0.0235	0.3445	-0.0019	0.2806	-28.4692	31.4391	20.7044
36	0.0287	0.0733	-0.0195	0.0639	-0.011	0.0353	-0.0614	-0.1193	0.0769	-0.0803	0.0084	-0.0973	-0.0543	0.1861	-0	0.2818	-0.0265	-0.0593	0.4478	-0.0014	0.3962	-7.6098	38.2464	10.1321
37	0.0128	0.1423	0.1902	0.2131	0.2548	0.1406	0.0123	-0.0476	0.0677	-0.0344	0.0009	-0.0258	0.0428	-0.015	-0	0.2447	0.0112	0.0014	0.3118	0.0071	0.2614	-16.9509	32.4629	9.7739
38	0.059	-0.0124	-0.24	0.0976	-0.0847	0.1281	0.0162	-0.0448	-0.0657	-0.0352	-0.1103	0.0298	-0.0025	-0.0843	-0.0001	0.3279	0.0136	-0.03	0.308	-0.0334	0.3011	-28.921	35.2192	12.6421
39	0.0727	0.0046	-0.1251	0.3041	0.2137	0.1222	0.1368	0.2203	-0.0177	0.0527	-0.0124	-0.034	0.0539	-0.1421	-0	0.2874	0.0325	0.0315	0.3359	-0.011	0.3128	-9.3108	23.981	-9.9708
40	-0.026	0.0158	-0.0682	0.1295	-0.007	-0.0094	-0.0523	-0.0152	-0.125	0.0237	-0.0942	-0.0456	-0.0432	0.1183	-0	0.3342	0.0017	0.0123	0.3459	0.0366	0.3119	-19.2354	8.2541	10.9382
41	0.158	-0.1681	0.004	0.0602	-0.0909	0.085	-0.0308	-0.2738	0.2103	-0.0825	0.1194	-0.3464	-0.0278	-0.0435	-0.0007	0.3008	-0.0333	0.0415	0.4119	0.0106	0.4881	9.9925	27.5414	-13.1154
42	0.0924	-0.094	-0.1073	0.0594	0.1007	0.1226	-0.0418	-0.1206	0.0092	-0.0686	-0.0023	-0.0108	0.0916	-0.0555	0	0.3218	0.0254	-0.0192	0.2405	0.0047	0.2836	-9.1565	10.8475	-13.3396
43	0.064	-0.0553	0.2351	0.0745	-0.1256	0.2313	-0.014	0.0335	0.0078	0.0439	0.0466	0.0234	-0.0281	0.048	-0	0.3568	0.0724	-0.0311	0.3944	0.0089	0.2841	-58.2255	58.2712	-16.667
44	0.0412	0.1776	0.1118	0.2405	0.177	0.0259	0.0206	-0.0071	0.0046	0.0376	-0.0236	-0.0849	-0.0436	-0.0761	0	0.2975	0.0221	-0.0059	0.4048	-0.0418	0.3101	-59.6823	37.8741	10.0899
45	0.0218	0.0353	-0.0445	0.1806	0.1394	0.0524	-0.0255	0.187	-0.0194	0.0056	0.0211	-0.0585	-0.0278	-0.1864	0	0.2837	0.0534	0.0071	0.5013	0.0024	0.3384	-71.212	40.1704	0.5798
46	-0.0978	-0.0194	0.0296	0.117	0.0153	-0.0552	0.0282	0.0154	0.0259	0.031	-0.0438	0.0243	-0.032	-0.0565	-0	0.3219	0.0255	-0.0056	0.4013	-0.0104	0.3043	-57.5796	42.7829	0.4083
47	0.1349	0.1179	-0.0369	0.112	0.007	0.1265	-0.1446	-0.1089	-0.1249	0.0222	0.176	0.158	-0.1242	-0.2149	0.0008	0.3682	0.0909	-0.0777	0.4448	0.0497	0.3606	-72.9162	56.4013	-29.1414
48	0.1256	-0.1862	0.1987	0.1451	-0.2146	0.2434	-0.0447	-0.0988	0.1916	-0.1061	0.0178	0.0026	-0.0212	0.0105	0	0.3226	0.021	-0.0209	0.3483	-0.0182	0.2992	-49.1287	58.9014	-20.54
49	0.0263	0.3145	-0.05	0.3921	0.1693	0.1925	0.1236	-0.0175	-0.0332	-0.0262	0.036	0.0599	-0.046	-0.0166	-0	0.2589	0.037	-0.0562	0.4041	-0.0482	0.2729	-72.0763	17.7312	-14.2297
50	-0.0159	-0.2264	-0.0062	0.1959	0.0064	-0.001	0.0331	0.0017	-0.053	0.0346	0.0071	0.0611	-0.0844	-0.021	0.0053	0.2532	-0.0244	-0.042	0.4217	-0.0149	0.2673	-62.8664	17.0165	-4.1221
51	0.2137	-0.1148	0.0586	0.3378	0.2624	0.1389	0.0418	0.0597	-0.0709	-0.0483	-0.0703	-0.0219	-0.0519	-0.1685	-0	0.2816	-0.0461	-0.0255	0.3855	-0.0243	0.3462	-61.1126	7.3538	-0.3452
52	0.0332	-0.0024	0.0567	-0.0098	0.04	0.0067	0.01	-0.0142	-0.0062	-0.0094	0.0052	-0.0113	0.0269	-0.0745	0	0.2734	-0.0139	-0.0182	0.368	-0.0322	0.2733	-59.9908	16.5111	-0.533
53	-0.0102	-0.027	0.1304	0.5572	-0.0428	0.2071	0.0574	0.0125	-0.029	-0.0938	-0.1097	0.0222	-0.0712	-0.2649	-0.0009	0.2354	-0.015	-0.0493	0.412	-0.0658	0.2797	-71.3577	14.2884	-27.286
54	-0.2468	-0.0251	-0.0033	0.0785	-0.0021	0.2345	-0.0203	0.0117	-0.002	0.0026	-0.0056	-0.0125	0.0759	-0.0759	-0	0.3248	-0.0282	0.0255	0.3328	-0.0356	0.3217	-39.1129	-6.0775	-10.4972
55	0.4677	0.3163	-0.0697	-0.0425	0.2261	0.1318	0.0447	-0.0522	-0.0499	-0.0333	-0.0502	0.0779	0.0431	0.0547	0.0003	0.3354	0.0239	0.0064	0.3272	0.0085	0.3204	-28.4593	7.7883	15.993
56	0.0626	0.0407	-0.0283	-0.0424	0.0231	0.0661	0.0035	0.015	-0.0002	0.0183	-0.0194	-0.0137	0.0129	-0.0133	-0	0.3291	0.0074	0.0089	0.2817	-0.0099	0.3234	-35.0535	1.6601	-1.707

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 20 through 110 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 111 through 209 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 210 through 381 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 382 through 473 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 20 through 66 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 67 through 96 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 97 through 126 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 127 through 161 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 162 through 209 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 210 through 381 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 382 through 473 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 20 through 111 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 112 through 172 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 173 through 228 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 229 through 473 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 20 through 56 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 57 through 110 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 111 through 146 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 147 through 172 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 173 through 209 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 210 through 312 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 313 through 338 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 339 through 381 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 382 through 442 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 443 through 473 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 20 through 126 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 127 through 187 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 188 through 381 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 382 through 473 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 20 through 110 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 111 through 146 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 147 through 262 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 263 through 473 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 20 through 126 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 127 through 161 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 162 through 194 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 195 through 272 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 273 through 312 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 313 through 338 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 339 through 381 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 382 through 442 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 443 through 473 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 20 through 111 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 112 through 172 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 173 through 209 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 210 through 381 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 382 through 442 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 443 through 473 )
49	X-RAY DIFFRACTION	49	chain 'I' and (resid 20 through 83 )
50	X-RAY DIFFRACTION	50	chain 'I' and (resid 84 through 146 )
51	X-RAY DIFFRACTION	51	chain 'I' and (resid 147 through 209 )
52	X-RAY DIFFRACTION	52	chain 'I' and (resid 210 through 381 )
53	X-RAY DIFFRACTION	53	chain 'I' and (resid 382 through 473 )
54	X-RAY DIFFRACTION	54	chain 'J' and (resid 20 through 126 )
55	X-RAY DIFFRACTION	55	chain 'J' and (resid 127 through 187 )
56	X-RAY DIFFRACTION	56	chain 'J' and (resid 188 through 473 )

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