PDB-6h6y: GI.1 human norovirus protruding domain in complex with Nano-7

ID or keywords:

Entry

Database: PDB / ID: 6h6y

Title

GI.1 human norovirus protruding domain in complex with Nano-7

Components

Capsid protein VP1
Nanobody (VHH) Nano-7

Keywords

VIRAL PROTEIN / Norovirus / GI.1 / P domain / Nano-7

Function / homology

Function and homology information

T=3 icosahedral viral capsid / host cell cytoplasm / identical protein binding
Similarity search - Function

Biological species

Norwalk virus

Vicugna pacos (alpaca)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.58 Å

Authors

Kilic, T. / Ruoff, K. / Hansman, G.S.

Citation

Journal: J. Virol. / Year: 2019
Title: Structural Basis of Nanobodies Targeting the Prototype Norovirus.
Authors: Ruoff, K. / Kilic, T. / Devant, J. / Koromyslova, A. / Ringel, A. / Hempelmann, A. / Geiss, C. / Graf, J. / Haas, M. / Roggenbach, I. / Hansman, G.

History

Deposition	Jul 30, 2018	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Dec 19, 2018	Provider: repository / Type: Initial release
Revision 1.1	Jan 23, 2019	Group: Data collection / 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	Mar 13, 2019	Group: Data collection / Database references Category: citation / citation_author ...citation / citation_author / database_PDB_rev / database_PDB_rev_record / pdbx_database_proc Item: _citation.journal_volume / _citation_author.identifier_ORCID
Revision 1.3	Jan 17, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_symmetry
Revision 1.4	Nov 20, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6h6y.cif.gz	863.9 KB	Display	PDBx/mmCIF format
PDB format	pdb6h6y.ent.gz	731.1 KB	Display	PDB format
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Validation report

Summary document	6h6y_validation.pdf.gz	484.4 KB	Display	wwPDB validaton report
Full document	6h6y_full_validation.pdf.gz	490.2 KB	Display
Data in XML	6h6y_validation.xml.gz	62.5 KB	Display
Data in CIF	6h6y_validation.cif.gz	89.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/h6/6h6y ftp://data.pdbj.org/pub/pdb/validation_reports/h6/6h6y	HTTPS FTP

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Related structure data

Related structure data	6h6zC 6h70C 6h71C 6h72C 2zl5S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	1kz7-1 6kfm-d 2d4v-2 2d4v-1 4my0-3 1a02-d 6xw5-d 1s9k-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (4) #200 - Aug 2016 Quasisymmetry in Icosahedral Viruses similarity (1)

Deposited unit

A: Capsid protein VP1

B: Capsid protein VP1

C: Capsid protein VP1

D: Capsid protein VP1

E: Nanobody (VHH) Nano-7

F: Nanobody (VHH) Nano-7

G: Nanobody (VHH) Nano-7

H: Nanobody (VHH) Nano-7

hetero molecules

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

1

A: Capsid protein VP1

B: Capsid protein VP1

E: Nanobody (VHH) Nano-7

F: Nanobody (VHH) Nano-7

hetero molecules

defined by author&software
91.9 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Capsid protein VP1

D: Capsid protein VP1

G: Nanobody (VHH) Nano-7

H: Nanobody (VHH) Nano-7

hetero molecules

defined by author&software
92 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	59.170, 140.900, 92.150
Angle α, β, γ (deg.)	90.00, 91.81, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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Protein / Antibody , 2 types, 8 molecules ABCDEFGH

#1: Protein	Capsid protein VP1 / CP / p59 Mass: 31182.939 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Norwalk virus (strain GI/Human/United States/Norwalk/1968) Strain: GI/Human/United States/Norwalk/1968 / Gene: ORF2 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q83884
#2: Antibody	Nanobody (VHH) Nano-7 Mass: 14648.112 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Details: Alpaca / Source: (gene. exp.) Vicugna pacos (alpaca) / Production host: Escherichia coli (E. coli)

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Non-polymers , 4 types, 989 molecules

#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Na
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 972 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.09 Å³/Da / Density % sol: 41.27 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop Details: 0.17 M ammonium acetate, 0.085 M sodium citrate (pH 5.6), 15% (v/v) glycerol and 25.5% (w/v) PEG4000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.97372 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Dec 5, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97372 Å / Relative weight: 1
Reflection	Resolution: 1.58→47.54 Å / Num. obs: 201459 / % possible obs: 97.59 % / Redundancy: 3.4 % / B_iso Wilson estimate: 19.01 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.05531 / R_pim(I) all: 0.03542 / R_rim(I) all: 0.06586 / Net I/σ(I): 11.7
Reflection shell	Resolution: 1.58→1.63 Å / Redundancy: 3.3 % / R_merge(I) obs: 0.4741 / Mean I/σ(I) obs: 2.05 / Num. unique obs: 19534 / CC_1/2: 0.77 / R_pim(I) all: 0.3072 / R_rim(I) all: 0.5666 / % possible all: 94.62

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Processing

Software

Name	Version	Classification
PHENIX	(1.13_2998: ???)	refinement
XDS	VERSION Jun 1, 2017	data reduction
XSCALE	VERSION Jun 1, 2017	data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2ZL5

2zl5

Resolution: 1.58→47.535 Å / SU ML: 0.14 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 17.23

	R_factor	Num. reflection	% reflection
R_free	0.1748	10073	5 %
R_work	0.1546	-	-
obs	0.1556	201443	97.59 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.58→47.535 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11884	0	26	972	12882

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	12372
X-RAY DIFFRACTION	f_angle_d	0.807	16972
X-RAY DIFFRACTION	f_dihedral_angle_d	10.619	7236
X-RAY DIFFRACTION	f_chiral_restr	0.05	1882
X-RAY DIFFRACTION	f_plane_restr	0.007	2225

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 (%)
1.578-1.5959	0.2756	315	0.2412	5997	X-RAY DIFFRACTION	91
1.5959-1.6147	0.2333	332	0.2179	6305	X-RAY DIFFRACTION	97
1.6147-1.6344	0.2276	329	0.2108	6243	X-RAY DIFFRACTION	96
1.6344-1.6551	0.2367	331	0.2014	6297	X-RAY DIFFRACTION	97
1.6551-1.6769	0.2099	334	0.1905	6337	X-RAY DIFFRACTION	97
1.6769-1.6998	0.2212	332	0.1834	6316	X-RAY DIFFRACTION	97
1.6998-1.7241	0.1992	332	0.177	6309	X-RAY DIFFRACTION	97
1.7241-1.7499	0.1956	334	0.1735	6343	X-RAY DIFFRACTION	97
1.7499-1.7772	0.2071	337	0.1758	6397	X-RAY DIFFRACTION	98
1.7772-1.8063	0.185	334	0.1638	6353	X-RAY DIFFRACTION	98
1.8063-1.8375	0.1989	335	0.1618	6359	X-RAY DIFFRACTION	98
1.8375-1.8709	0.1936	334	0.1559	6355	X-RAY DIFFRACTION	98
1.8709-1.9069	0.1779	338	0.1526	6415	X-RAY DIFFRACTION	98
1.9069-1.9458	0.1732	325	0.148	6165	X-RAY DIFFRACTION	96
1.9458-1.9881	0.1794	338	0.1477	6426	X-RAY DIFFRACTION	98
1.9881-2.0344	0.1777	338	0.1476	6421	X-RAY DIFFRACTION	98
2.0344-2.0852	0.1649	335	0.1446	6371	X-RAY DIFFRACTION	98
2.0852-2.1416	0.1634	338	0.1424	6424	X-RAY DIFFRACTION	98
2.1416-2.2046	0.1756	337	0.1417	6396	X-RAY DIFFRACTION	98
2.2046-2.2758	0.1615	338	0.1424	6425	X-RAY DIFFRACTION	98
2.2758-2.3571	0.1732	338	0.1385	6421	X-RAY DIFFRACTION	98
2.3571-2.4515	0.1757	338	0.1494	6416	X-RAY DIFFRACTION	99
2.4515-2.5631	0.1794	341	0.1512	6488	X-RAY DIFFRACTION	99
2.5631-2.6982	0.1807	341	0.1539	6470	X-RAY DIFFRACTION	99
2.6982-2.8672	0.1718	340	0.1511	6462	X-RAY DIFFRACTION	99
2.8672-3.0886	0.1854	341	0.1604	6485	X-RAY DIFFRACTION	99
3.0886-3.3993	0.1591	341	0.1527	6483	X-RAY DIFFRACTION	99
3.3993-3.891	0.167	341	0.1498	6483	X-RAY DIFFRACTION	99
3.891-4.9014	0.1321	343	0.1295	6513	X-RAY DIFFRACTION	99
4.9014-47.5563	0.1907	343	0.1765	6495	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	4.3192	-5.2932	0.3383	6.5322	-0.8627	4.924	-0.2483	-0.0003	-0.083	0.1737	-0.0005	-0.1358	-0.1043	-0.0024	0.2099	0.1872	-0.0357	0.0403	0.1705	0.0287	0.2624	-66.951	1.2045	-111.5413
2	4.6699	2.1762	1.7785	7.7729	6.2894	5.0922	0.299	-0.1121	0.3106	0.1433	-0.2447	0.1487	-0.3039	-0.8256	-0.0174	0.229	0.041	0.0096	0.1614	0.0324	0.1967	-74.6933	18.5469	-107.3838
3	1.6843	0.1151	0.0702	5.1832	-1.7404	1.5497	-0.0126	-0.1883	-0.0706	0.2145	-0.0817	-0.0996	0.0181	-0.0096	0.1001	0.2239	0.0032	-0.0084	0.1964	-0.004	0.1853	-68.595	0.5465	-97.5326
4	4.0244	-4.1792	4.2316	5.082	-4.7055	4.5888	0.0523	0.1916	0.7525	0.4758	-0.3137	-0.5642	-0.6957	0.2208	0.2737	0.2545	0.0061	0.0359	0.192	0.0403	0.3548	-66.5697	20.381	-105.8944
5	1.462	-0.9099	0.0014	1.2639	0.7003	2.005	0.0062	0.1312	0.0144	-0.0425	-0.048	0.0519	-0.0419	-0.0869	0.0491	0.1521	-0.0326	0.0027	0.1784	-0.0102	0.1697	-44.5846	0.3675	-54.1608
6	0.7548	-0.0911	-0.1298	0.6218	-0.0729	0.7509	0.0124	-0.1043	0.0476	0.0954	0.0214	-0.0412	-0.0503	0.0532	-0.035	0.1709	-0.0228	-0.0148	0.1833	-0.0268	0.1613	-40.0107	2.2554	-33.6887
7	1.1462	0.3704	-0.5084	2.6916	0.965	0.7131	0.0624	-0.3145	0.1851	0.219	0.0556	-0.2771	-0.1366	0.0878	-0.08	0.1856	-0.0284	-0.0273	0.2415	-0.0647	0.233	-28.6596	10.2923	-36.1829
8	0.7874	0.0602	-0.0508	0.9992	0.2485	1.1068	0.0098	0.022	-0.0287	-0.0856	-0.0322	-0.0486	-0.0363	0.1235	0.0213	0.1531	-0.0139	0.0075	0.2117	-0.018	0.1696	-35.7189	1.7492	-49.9798
9	2.5338	-0.5506	-0.5211	3.04	-0.3872	1.7542	0.0396	0.308	0.0373	-0.1621	-0.1043	-0.189	-0.0349	0.0393	0.0646	0.1538	-0.0152	0.0176	0.2108	-0.0302	0.1441	-34.9581	-1.9468	-63.6552
10	2.2935	-0.8401	0.1204	2.9653	1.2126	1.3588	0.0439	0.0452	-0.1269	-0.0388	0.0458	0.0016	-0.0149	0.0202	-0.1052	0.1286	-0.0248	-0.0018	0.1578	0.0145	0.1597	-55.6026	-7.4673	-46.95
11	4.8117	0.0309	-0.7345	4.6396	-2.637	2.6304	-0.0034	-0.2421	-0.0808	0.2216	0.1809	0.2907	-0.044	-0.2951	-0.1818	0.1463	-0.017	-0.0038	0.2086	-0.0153	0.1388	-71.0254	-1.7268	-42.9927
12	0.6453	-0.1589	0.0112	7.7189	3.104	2.3775	-0.0182	0.0249	0.0479	-0.2402	-0.0119	0.0872	-0.1735	-0.0381	0.0102	0.1019	-0.0147	0.019	0.1539	0.0034	0.1163	-58.1167	10.4571	-50.6674
13	0.7791	0.0154	0.2857	0.6249	-0.1769	1.1124	-0.0126	-0.0301	0.0944	0.0178	0.0462	0.0211	-0.1846	-0.0139	-0.0281	0.1852	0.0031	0.0099	0.1627	-0.024	0.1786	-59.0826	17.784	-43.1543
14	1.241	1.2896	-0.8769	1.7466	-0.1028	4.8896	0.0703	-0.1603	0.0588	0.2255	-0.037	0.0209	-0.2214	-0.3388	-0.0471	0.171	0.0236	0.0181	0.2671	0.0083	0.2027	-71.7844	10.8582	-36.9824
15	0.8995	-0.0809	-0.0016	0.9163	-0.0382	0.9945	0.0374	-0.0241	-0.0973	0.0396	0.0478	0.1307	0.0752	-0.1082	-0.0854	0.1584	-0.0237	-0.0063	0.1878	0.0018	0.2098	-64.8505	-3.0358	-45.4743
16	2.1733	-0.2094	-0.1088	0.8034	-0.0744	1.3229	0.0313	0.0429	-0.4301	-0.0917	0.0952	0.152	0.1639	-0.1874	-0.0955	0.2217	-0.0475	-0.0355	0.1846	-0.0156	0.2954	-63.5637	-16.4261	-50.2584
17	4.414	0.5271	3.5942	1.3746	0.8595	3.4792	0.2352	-1.0223	-0.3607	0.2286	-0.0511	0.1929	0.2325	-0.5136	-0.1222	0.2689	-0.0677	0.0179	0.3092	0.0711	0.3184	-65.3029	-16.0371	-37.7514
18	3.1446	0.9726	0.5521	2.2265	-0.0637	2.3976	0.2199	0.2547	-0.4302	-0.3213	0.031	0.4252	0.2791	-0.2794	-0.1096	0.2146	-0.0515	-0.0803	0.1863	0.0042	0.361	-68.1994	-19.1125	-52.2413
19	2.2428	0.4396	-0.6146	2.9372	-0.5654	1.7409	0.0093	0.0537	0.0836	-0.0676	0.078	-0.0845	-0.0775	-0.0344	-0.066	0.113	0.0135	-0.0104	0.1205	0.0178	0.114	-83.8209	-16.8332	-91.8823
20	3.7832	0.1312	-0.5876	4.6651	-1.5813	1.4129	-0.0796	0.3392	0.126	-0.1906	0.1655	0.2283	-0.0208	-0.1847	-0.0727	0.1572	-0.0183	-0.0177	0.1925	0.0003	0.1315	-99.0836	-22.4069	-94.2512
21	1.253	-0.8839	-0.6995	6.7776	2.3704	1.7832	-0.0446	-0.046	-0.1177	0.1185	0.0268	0.0116	0.1282	0.0164	0.0253	0.1292	-0.0081	-0.0207	0.1457	0.0173	0.1284	-86.1415	-34.3777	-86.5238
22	1.1956	0.0812	-0.2606	0.8083	-0.2084	0.8591	-0.077	0.1151	-0.1596	-0.1287	0.0589	0.0217	0.1244	-0.0428	0.0234	0.2181	-0.0248	0.0011	0.1567	-0.0155	0.1988	-86.9811	-41.8525	-93.8242
23	1.0469	-0.5627	-0.9902	1.4951	-0.3675	1.8949	0.0057	0.1703	-0.1976	-0.2168	-0.0034	0.1517	0.1741	-0.3337	-0.0024	0.1873	-0.061	-0.0595	0.2405	-0.0007	0.2107	-99.6705	-35.1056	-99.7135
24	1.0952	0.7876	-0.2422	2.4285	-1.8793	1.6258	0.0096	0.0229	-0.0166	0.1996	0.0814	0.5393	-0.0899	-0.0897	-0.1442	0.1505	0.0049	0.0028	0.2231	0.0018	0.2634	-103.4459	-26.5631	-85.9851
25	1.561	0.3244	0.3943	2.1489	0.8988	1.3005	0.0373	0.1743	0.0446	-0.1626	0.064	0.0443	0.0499	-0.0327	-0.1074	0.1451	-0.0091	0.0051	0.1454	0.0209	0.1354	-88.3925	-21.1548	-94.146
26	4.6119	0.2727	-0.4644	0.4134	0.5903	1.5163	0.0765	0.15	0.3827	0.0462	0.1896	0.1446	-0.1428	-0.2477	-0.3138	0.1819	0.0296	0.025	0.1085	-0.0141	0.1898	-91.7379	-7.5419	-87.2572
27	1.8697	-0.0631	-0.8565	1.0889	0.6268	3.505	0.0656	0.1697	0.3267	-0.0905	0.044	0.2634	-0.1298	-0.4303	-0.1267	0.2172	0.0274	0.0125	0.1732	0.0469	0.2627	-95.5194	-6.1312	-91.0024
28	1.6165	1.004	-0.2166	2.0613	1.5934	3.0706	0.0368	-0.1296	-0.0233	0.0047	-0.1187	-0.0466	0.0362	-0.147	0.0916	0.1358	0.0156	-0.0176	0.1691	0.0158	0.1763	-72.5558	-24.7042	-83.2655
29	5.5329	-0.6132	-0.0267	2.4552	-2.5164	4.712	-0.0461	-0.0905	-0.3061	-0.0203	-0.0705	-0.285	0.162	0.1918	0.1518	0.1384	-0.0102	-0.0034	0.1033	-0.0278	0.2255	-57.5423	-27.5123	-88.8718
30	1.071	0.2683	0.3495	1.9389	2.0698	6.7504	-0.066	0.1391	-0.0131	-0.274	0.0889	-0.1453	-0.1475	0.0693	-0.0438	0.1695	-0.0024	0.0304	0.1301	0.0035	0.167	-70.6522	-21.0434	-101.5827
31	0.9798	0.3159	-0.269	1.6532	-0.1562	0.6317	-0.1125	0.1528	-0.103	-0.2729	0.0881	-0.174	0.0994	-0.0154	0.0306	0.2415	-0.0282	0.0585	0.1866	-0.0388	0.171	-69.5	-28.5074	-108.1979
32	1.2637	-0.7687	0.4482	3.3089	0.9328	2.319	-0.0186	0.2249	-0.1694	-0.2542	0.0496	-0.4885	0.2431	0.0926	-0.0101	0.1958	0.0129	0.0842	0.2042	-0.0524	0.3154	-56.6519	-34.3249	-101.1162
33	1.4805	-0.113	-0.295	0.7063	0.1194	1.0172	0.0186	-0.101	-0.0803	0.0298	-0.0366	-0.1471	0.0261	0.1111	0.0282	0.1582	-0.0008	0.0002	0.1683	0.0072	0.2071	-63.4497	-25.1536	-87.5689
34	2.9683	0.3227	-0.1163	1.8557	-0.4174	1.9701	0.0087	-0.3698	-0.1672	0.0924	-0.0995	-0.2043	0.0721	0.1466	0.063	0.1668	-0.0104	-0.0368	0.2186	0.0015	0.1867	-64.1246	-22.5971	-74.4641
35	5.3569	1.0533	-0.0456	4.377	0.1157	2.3042	0.0328	-0.5059	0.166	0.237	-0.0691	-0.2655	-0.0915	0.2607	0.02	0.189	-0.0245	-0.0591	0.2449	-0.0053	0.1354	-60.7146	-18.0625	-71.3795
36	5.5136	3.037	-1.372	3.1596	1.1114	2.6943	-0.1434	0.2664	0.0199	0.2602	-0.131	-0.1433	-0.3521	0.0789	0.313	0.2497	0.0199	0.0132	0.2415	0.0375	0.2897	-32.0244	-24.3972	-36.9164
37	3.9543	1.8344	0.9644	1.1168	1.0171	1.6894	0.3033	0.2508	0.0526	0.3635	-0.2538	-0.3358	0.2385	-0.0726	-0.0642	0.2969	0.0322	-0.0598	0.2585	0.0984	0.3508	-38.8696	-42.9767	-27.8494
38	8.5674	5.4868	-3.0046	4.344	-4.0274	8.3128	0.0507	-0.437	-0.5962	0.2825	-0.4203	-0.904	0.0875	0.1323	0.3739	0.3116	0.0186	0.0227	0.2203	0.0493	0.2988	-35.3706	-28.2757	-30.0112
39	3.3113	3.3335	0.5737	8.4112	-0.2405	0.4915	-0.0917	-0.0334	-0.0839	-0.3672	0.0155	-0.2027	0.0902	0.1378	0.0639	0.2159	0.0114	0.009	0.1893	0.0082	0.1507	-40.7635	-21.3106	-36.5623
40	4.1476	-3.4263	-2.6071	7.2096	4.6483	6.3716	0.26	0.4455	-0.3123	-0.5432	-0.5074	0.1634	0.317	-0.1672	0.2139	0.2974	0.0523	-0.0181	0.189	0.0046	0.1927	-46.0471	-30.1003	-39.0053
41	2.8216	0.248	0.3441	6.2488	0.0371	2.2819	0.0406	-0.0792	-0.119	0.3722	-0.0536	0.0522	0.078	0.0273	0.0126	0.2317	-0.0139	0.036	0.1928	0.0071	0.1699	-44.735	-26.0694	-28.5851
42	2.8801	-1.9151	-1.4116	8.5085	7.4113	6.58	0.2883	0.0009	0.0148	0.0303	-0.1383	0.0783	0.0036	-0.261	-0.1024	0.3492	-0.0212	0.0227	0.1837	0.0216	0.2819	-45.8915	-42.8532	-31.7181
43	1.2333	1.6543	-0.6933	7.1449	-3.1413	2.2112	-0.139	0.0143	-0.1677	-0.3614	-0.0963	-0.327	0.3186	0.0885	0.2221	0.2329	0.0128	0.0297	0.1862	0.0105	0.1923	-40.4317	-24.3979	-40.8851
44	3.7372	1.0398	0.994	0.3486	0.7547	4.1644	0.1227	-0.1122	-0.4103	-1.54	-0.5273	-1.0038	0.5572	0.2971	0.4525	0.3056	0.0595	0.0876	0.2028	0.0794	0.466	-37.957	-44.5039	-33.6495
45	2.9016	0.169	-0.2139	1.0818	-0.0564	5.5773	0.0966	0.3873	0.0861	-0.0029	0.0217	0.0962	-0.1491	0.2169	-0.0623	0.2434	0.0011	-0.0472	0.2535	0.0264	0.2079	-64.2727	14.8737	-79.9592
46	0.9895	0.235	-1.9859	0.596	0.0997	5.1091	0.186	0.3703	-0.2241	-0.2564	0.0167	0.154	0.1578	-0.0122	-0.107	0.2495	0.0363	-0.0511	0.241	-0.0292	0.1614	-59.1127	9.7759	-68.7301
47	0.6629	0.4971	0.1505	1.8949	1.8315	3.965	0.2572	0.566	-0.0653	-0.2612	0.0144	-0.2424	-0.0065	0.8811	-0.3027	0.2403	0.0569	-0.0049	0.4125	-0.0188	0.1698	-52.4867	14.5335	-74.3977
48	8.2284	-1.0962	-5.9225	6.5548	1.1747	4.3978	-0.0353	0.0396	0.1036	0.1392	0.1236	0.1589	-0.2586	0.0199	-0.0574	0.2073	-0.0171	-0.0355	0.2519	0.0343	0.2132	-62.0511	19.2988	-73.1313
49	0.8471	-0.072	0.9718	1.4931	-2.3063	4.2516	0.2581	0.3378	-0.1928	-0.2658	0.0347	0.255	0.4373	0.483	-0.2655	0.2874	0.0385	-0.0627	0.3401	-0.0529	0.2244	-58.7558	8.6617	-79.2188
50	5.1757	-1.6829	5.7715	4.1076	-4.6792	8.7208	-0.3565	-0.16	-0.0867	0.1115	0.5371	0.7898	-0.8922	-0.698	-0.1933	0.2873	0.0861	0.0333	0.2483	0.0313	0.2591	-95.9	-33.504	-64.7278
51	0.2787	-0.4821	-0.3142	2.2217	1.7152	1.3469	-0.2413	-0.2901	0.0415	0.8938	0.36	0.2817	-0.0177	0.112	0.2726	0.3769	0.0648	0.1593	0.4376	0.1588	0.2554	-88.4631	-43.3758	-46.9987
52	5.0172	-2.3967	6.1471	7.9459	-5.2959	9.0063	0.0007	-0.6952	-0.3152	0.4432	0.0222	0.0293	0.3408	-0.2895	-0.0023	0.2365	0.0531	0.0605	0.2489	0.0849	0.1979	-92.0929	-40.45	-61.36
53	2.4536	0.182	0.9751	0.7838	-0.283	4.7379	-0.1508	-0.215	0.0297	0.1742	0.1729	0.0114	-0.2723	-0.0116	0.0305	0.1842	0.0433	-0.004	0.1305	0.0205	0.1471	-87.1342	-33.8232	-68.3551
54	5.964	-2.1326	-6.0827	1.0113	2.2964	6.3159	0.2389	-0.7093	0.4723	-0.0197	0.1717	-0.1918	-0.7263	0.433	-0.3449	0.3316	0.0201	0.0036	0.2462	-0.02	0.2112	-81.7073	-31.4064	-59.4897
55	1.8299	0.2283	3.0942	1.8087	0.2987	6.3374	0.0389	0.0507	-0.0812	0.0512	0.1303	0.0283	-0.0939	0.3079	-0.0106	0.1878	0.0164	0.0142	0.1843	0.0241	0.174	-79.7736	-40.5288	-69.5186
56	2.4273	0.5063	2.7662	2.3919	0.3119	6.0291	-0.0731	-0.1753	-0.0323	0.1811	-0.0093	-0.2756	-0.1869	0.1521	-0.0052	0.2349	0.0491	-0.0053	0.2229	0.0357	0.2289	-79.4642	-41.0756	-59.4988
57	2.2074	0.5598	1.7922	2.1487	1.7535	2.359	-0.1656	-0.1011	0.0038	0.0811	0.0667	0.1284	0.088	-0.1824	0.0812	0.2339	0.01	0.0048	0.2605	0.0601	0.2341	-89.5825	-43.4129	-63.9845
58	6.7131	-5.4803	-4.837	6.1786	4.5591	3.7069	-0.237	-0.5554	0.3012	0.3752	0.3379	-0.2899	-0.8825	0.0311	-0.1034	0.5134	0.1883	-0.024	0.3618	-0.0156	0.1978	-81.973	-39.3208	-47.2157
59	1.3909	-0.0813	0.0784	2.3915	-2.9899	5.7	-0.0384	-0.2757	0.1798	0.4034	0.303	0.1437	-0.2022	-0.1466	-0.2874	0.2858	0.062	0.0166	0.2228	0.0005	0.205	-88.0965	-30.9315	-61.3607
60	2.9	-3.6508	3.0193	5.6876	-6.4398	9.8159	-0.1662	0.0596	-0.1686	0.274	-0.3048	-0.4659	0.339	0.2174	0.4805	0.2091	-0.0126	-0.0162	0.2134	0.036	0.29	-60.3798	0.458	-101.8568
61	6.7704	-5.557	1.3038	6.1578	0.0172	4.3821	0.1317	-0.1673	0.2015	-0.5882	-0.0995	-0.4457	-0.3558	-0.2239	-0.0425	0.2496	-0.0195	0.0873	0.2012	0.0545	0.3091	-67.5952	18.7259	-111.4032
62	5.4921	-7.2138	5.3395	9.6071	-7.1044	5.2356	0.0028	0.335	0.1604	0.2461	-0.2596	-0.3563	-0.1386	0.2267	0.1615	0.2373	0.0124	0.019	0.2001	0.0275	0.2309	-64.2281	3.9742	-108.8256
63	0.9558	-0.8388	-0.3249	5.9347	-0.6947	0.3068	-0.098	0.0131	0.0172	0.1059	0.0238	-0.1167	0.0203	-0.0015	0.0629	0.1954	-0.0169	-0.0141	0.1669	0.0137	0.1631	-69.01	-2.7577	-101.6351
64	1.8338	1.6535	1.8118	4.7141	6.3706	8.7295	-0.0297	-0.2035	0.0958	-0.0496	0.0731	-0.087	-0.3684	-0.0324	-0.1181	0.2014	-0.0233	0.0022	0.174	0.0081	0.1913	-73.9182	6.391	-98.812
65	1.5793	-0.8689	-0.1326	7.786	-0.0209	1.0837	-0.0121	0.0746	0.0466	-0.2135	-0.0349	0.3884	0.0861	-0.1746	0.0933	0.2	-0.0276	-0.0338	0.2352	0.0026	0.1789	-76.576	1.8648	-108.7823

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'H' and (resid 74 through 83 )
2	X-RAY DIFFRACTION	2	chain 'H' and (resid 84 through 91 )
3	X-RAY DIFFRACTION	3	chain 'H' and (resid 92 through 110 )
4	X-RAY DIFFRACTION	4	chain 'H' and (resid 111 through 118 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 229 through 251 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 252 through 377 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 378 through 397 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 404 through 448 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 449 through 516 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 227 through 251 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 252 through 269 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 270 through 301 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 302 through 377 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 378 through 397 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 403 through 448 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 449 through 482 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 483 through 499 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 500 through 516 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 229 through 251 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 252 through 269 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 270 through 301 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 302 through 377 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 378 through 397 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 398 through 417 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 418 through 448 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 449 through 482 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 483 through 516 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 229 through 251 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 252 through 269 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 270 through 301 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 302 through 377 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 378 through 397 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 403 through 448 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 449 through 499 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 500 through 516 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 1 through 7 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 8 through 17 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 18 through 25 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 26 through 39 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 40 through 52 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 53 through 83 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 84 through 91 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 92 through 110 )
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 111 through 118 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 1 through 25 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 26 through 39 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 40 through 73 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 74 through 83 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 84 through 117 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 1 through 7 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 8 through 17 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 18 through 25 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 26 through 39 )
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 40 through 52 )
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 53 through 60 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 61 through 73 )
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 74 through 83 )
58	X-RAY DIFFRACTION	58	chain 'G' and (resid 84 through 91 )
59	X-RAY DIFFRACTION	59	chain 'G' and (resid 92 through 116 )
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 1 through 7 )
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 8 through 17 )
62	X-RAY DIFFRACTION	62	chain 'H' and (resid 18 through 25 )
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 26 through 39 )
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 40 through 52 )
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 53 through 73 )

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