PDB-3skb: Structural characterization of a GII.4 2004 norovirus variant (TCH05)

ID or keywords:

Entry

Database: PDB / ID: 3skb

Title

Structural characterization of a GII.4 2004 norovirus variant (TCH05)

Components

Capsid

Keywords

VIRAL PROTEIN /

VIRAL CAPSID PROTEIN /

HBGA / P-domain Norovirus

Function / homology

Function and homology information

metal ion binding
Similarity search - Function

Biological species

Norovirus Hu/GII.4/2004/NL

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 3.22 Å

Authors

Shanker, S. / Choi, J.-M. / Sankaran, B. / Atmar, R.L. / Estes, M.K. / Prasad, B.V.V.

Citation

Journal: J.Virol. / Year: 2011
Title: Structural Analysis of Histo-Blood Group Antigen Binding Specificity in a Norovirus GII.4 Epidemic Variant: Implications for Epochal Evolution.
Authors: Shanker, S. / Choi, J.M. / Sankaran, B. / Atmar, R.L. / Estes, M.K. / Prasad, B.V.

History

Deposition	Jun 22, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 13, 2011	Provider: repository / Type: Initial release
Revision 1.1	Aug 24, 2011	Group: Database references
Revision 1.2	Jan 24, 2018	Group: Structure summary / Category: audit_author / Item: _audit_author.name
Revision 1.3	Sep 13, 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	3skb.cif.gz	1.1 MB	Display	PDBx/mmCIF format
PDB format	pdb3skb.ent.gz	957.6 KB	Display	PDB format
PDBx/mmJSON format	3skb.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/sk/3skb ftp://data.pdbj.org/pub/pdb/validation_reports/sk/3skb	HTTPS FTP

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Related structure data

Related structure data	3sejC 3sjpC 3sldSC 3slnC C: citing same article (ref.) S: Starting model for refinement
Similar structure data	3sld-4 3sld-2 4x07-d 5kon-d 5iyr-d 4x0c-d 3sld-3 4wzt-d 2obt-1 5iyw-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) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

3sejC

3sjpC

3sldSC

3slnC

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (4)

Deposited unit

A: Capsid

B: Capsid

C: Capsid

D: Capsid

E: Capsid

F: Capsid

G: Capsid

H: Capsid

I: Capsid

J: Capsid

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

1

A: Capsid

E: Capsid

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

2

B: Capsid

F: Capsid

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

3

C: Capsid

H: Capsid

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

4

D: Capsid

G: Capsid

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

5

I: Capsid

defined by software
34.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

J: Capsid

defined by software
34.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	243.910, 339.120, 125.140
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	20
Space group name H-M	C222₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1
7	1
8	1
9	1
10	1

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	chain A and (resseq 224:337 or resseq 347:389 or resseq 400:439 or resseq 448:531 )
2	1	1	chain B and (resseq 224:337 or resseq 347:389 or resseq 400:439 or resseq 448:531 )
3	1	1	chain C and (resseq 224:337 or resseq 347:389 or resseq 400:439 or resseq 448:531 )
4	1	1	chain D and (resseq 224:337 or resseq 347:389 or resseq 400:439 or resseq 448:531 )
5	1	1	chain E and (resseq 224:337 or resseq 347:389 or resseq 400:439 or resseq 448:531 )
6	1	1	chain F and (resseq 224:337 or resseq 347:389 or resseq 400:439 or resseq 448:531 )
7	1	1	chain G and (resseq 224:337 or resseq 347:389 or resseq 400:439 or resseq 448:531 )
8	1	1	chain H and (resseq 224:337 or resseq 347:389 or resseq 400:439 or resseq 448:531 )
9	1	1	chain I and (resseq 224:337 or resseq 347:389 or resseq 400:439 or resseq 448:531 )
10	1	1	chain J and (resseq 224:337 or resseq 347:369 or resseq...

#1: Protein	Capsid / Mass: 34331.117 Da / Num. of mol.: 10 / Fragment: Protruding Domain (UNP Residues 221-531) Source method: isolated from a genetically manipulated source Source: (gene. exp.) Norovirus Hu/GII.4/2004/NL / Production host: Escherichia coli (E. coli) / References: UniProt: Q5EGK8
Sequence details	THESE MUTATIONS ARE STRAIN SPECIFIC AS UNP DOES NOT HAVE THE STRAIN SPECIFIC SEQUENCE

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.77 Å³/Da / Density % sol: 67.36 %
Crystal grow	Temperature: 295.15 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 0.2M Sodium citrate, 0.1M HEPES and 20% Isoproponol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295.15K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU FR-E+ SUPERBRIGHT / Wavelength: 1.54 Å
Detector	Type: RIGAKU RAXIS HTC / Detector: IMAGE PLATE / Date: Jun 14, 2009
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.54 Å / Relative weight: 1
Reflection	Resolution: 3.22→27.566 Å / Num. all: 82797 / Num. obs: 79184 / % possible obs: 94.2 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 1 / Redundancy: 3.9 % / R_merge(I) obs: 0.171 / Net I/σ(I): 7.8
Reflection shell	Resolution: 3.22→3.39 Å / Redundancy: 4.2 % / R_merge(I) obs: 0.361 / Mean I/σ(I) obs: 3.9 / Num. unique all: 11398 / % possible all: 93.7

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Processing

Software

Name	Version	Classification
CrystalClear		data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.7_650)	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3SLD

3sld

Resolution: 3.22→27.566 Å / SU ML: 0.4 / σ(F): 1.34 / Phase error: 22.88 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2447	3953	4.99 %	RANDOM
R_work	0.2008	-	-	-
obs	0.203	79168	94.28 %	-
all	-	79174	-	-

Solvent computation

Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 20.001 Å² / k_sol: 0.309 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-21.6844 Å²	-0 Å²	-0 Å²
2-	-	-23.9384 Å²	-0 Å²
3-	-	-	-20.7693 Å²

Refinement step

Cycle: LAST / Resolution: 3.22→27.566 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	23592	0	0	0	23592

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	24300
X-RAY DIFFRACTION	f_angle_d	1.318	33259
X-RAY DIFFRACTION	f_dihedral_angle_d	16.275	8659
X-RAY DIFFRACTION	f_chiral_restr	0.093	3701
X-RAY DIFFRACTION	f_plane_restr	0.007	4412

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	2190	X-RAY DIFFRACTION	POSITIONAL
1	2	B	2190	X-RAY DIFFRACTION	POSITIONAL	0.047
1	3	C	2190	X-RAY DIFFRACTION	POSITIONAL	0.057
1	4	D	2188	X-RAY DIFFRACTION	POSITIONAL	0.057
1	5	E	2190	X-RAY DIFFRACTION	POSITIONAL	0.06
1	6	F	2190	X-RAY DIFFRACTION	POSITIONAL	0.061
1	7	G	2190	X-RAY DIFFRACTION	POSITIONAL	0.054
1	8	H	2190	X-RAY DIFFRACTION	POSITIONAL	0.057
1	9	I	2179	X-RAY DIFFRACTION	POSITIONAL	0.085
1	10	J	2126	X-RAY DIFFRACTION	POSITIONAL	0.073

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 (%)
3.22-3.2592	0.3408	144	0.2958	2697	X-RAY DIFFRACTION	95
3.2592-3.3004	0.3497	161	0.2839	2625	X-RAY DIFFRACTION	94
3.3004-3.3438	0.3263	118	0.2584	2601	X-RAY DIFFRACTION	93
3.3438-3.3895	0.3529	132	0.2638	2642	X-RAY DIFFRACTION	92
3.3895-3.4378	0.2888	128	0.2527	2610	X-RAY DIFFRACTION	93
3.4378-3.489	0.3339	134	0.2494	2620	X-RAY DIFFRACTION	92
3.489-3.5435	0.275	132	0.2399	2610	X-RAY DIFFRACTION	92
3.5435-3.6014	0.2683	127	0.238	2629	X-RAY DIFFRACTION	93
3.6014-3.6634	0.2954	152	0.2366	2600	X-RAY DIFFRACTION	93
3.6634-3.7299	0.3196	139	0.2356	2582	X-RAY DIFFRACTION	92
3.7299-3.8014	0.2687	135	0.2167	2643	X-RAY DIFFRACTION	92
3.8014-3.8788	0.29	135	0.2113	2593	X-RAY DIFFRACTION	93
3.8788-3.9629	0.2752	138	0.2025	2580	X-RAY DIFFRACTION	92
3.9629-4.0548	0.2413	117	0.1964	2676	X-RAY DIFFRACTION	93
4.0548-4.1559	0.2336	158	0.1855	2615	X-RAY DIFFRACTION	93
4.1559-4.2679	0.2244	138	0.1731	2642	X-RAY DIFFRACTION	93
4.2679-4.393	0.1781	137	0.1628	2644	X-RAY DIFFRACTION	94
4.393-4.5341	0.192	147	0.1476	2643	X-RAY DIFFRACTION	93
4.5341-4.6954	0.203	147	0.1515	2639	X-RAY DIFFRACTION	94
4.6954-4.8825	0.1564	155	0.1541	2677	X-RAY DIFFRACTION	94
4.8825-5.1033	0.2073	157	0.1679	2693	X-RAY DIFFRACTION	95
5.1033-5.3705	0.1939	139	0.1663	2721	X-RAY DIFFRACTION	95
5.3705-5.7042	0.2085	138	0.1776	2774	X-RAY DIFFRACTION	96
5.7042-6.1402	0.2279	142	0.1833	2819	X-RAY DIFFRACTION	98
6.1402-6.7498	0.2142	168	0.1716	2817	X-RAY DIFFRACTION	99
6.7498-7.7078	0.1907	126	0.1682	2913	X-RAY DIFFRACTION	100
7.7078-9.6415	0.1902	139	0.1725	2949	X-RAY DIFFRACTION	100
9.6415-27.5668	0.2495	170	0.2235	2961	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	0.0669	-0.0947	0.0178	0.1318	-0.0288	0.0696	0.0625	0.0016	-0.0164	0.0266	0.0648	0.0091	0.0153	-0.0063	0.2738	0.0222	0.0599	-0.0539	-0.019	0.0978	0.1484	79.784	-27.5188	-5.8684
2	0.0894	-0.0181	0.019	0.0264	-0.029	0.1035	0.0381	0.0319	-0.0326	-0.0116	-0.0048	0.0601	-0.035	-0.0218	0.0688	0.1202	0.0468	-0.0431	0.1904	0.0493	0.1172	62.855	-46.8132	-11.6588
3	0.0046	-0.0319	0.0055	0.0489	0.0018	0.0055	-0.0107	0.0358	-0.0424	-0.042	-0.027	0.0424	-0.0237	-0.0309	-0.0622	-0.0047	0.0531	-0.2021	0.0058	0.0561	0.0979	67.4954	-45.5646	-14.4212
4	0.0131	-0.0726	0.0043	0.1065	-0.0233	0.0378	0.0335	0.0004	0.0424	-0.0142	0.0057	-0.0313	-0.0507	-0.0174	0.1827	0.0409	0.0963	-0.0423	-0.0921	0.103	0.1803	78.7358	-25.8146	-11.4915
5	0.008	0.0069	-0.007	0.0073	-0.0112	0.0488	-0.0123	0.0024	-0.0132	-0.0273	-0.0036	-0.0226	0.0114	0.047	-0.0546	0.0693	0.0079	0.0666	0.0973	0.0886	0.1598	88.3659	-15.8498	-8.4822
6	0.0145	0.0157	0.0015	0.027	-0.0079	0.0178	-0.0597	0.0263	-0.0537	-0.0766	0.0409	-0.0191	-0.0001	0.0579	0.0461	0.1443	0.0071	0.0235	0.168	0.0579	0.2002	87.7204	-10.806	-0.4978
7	0.0924	0.0422	0.0737	0.0652	-0.0234	0.1156	0.009	-0.1012	0.0318	-0.0018	-0.0119	0.0091	0.109	-0.0219	-0.0481	0.0367	0.0172	-0.0231	0.0904	0.0047	0.0728	25.4899	-63.8742	-16.1783
8	0.0432	-0.0384	-0.0316	0.0636	-0.0167	0.1	-0.0744	-0.0497	0.0921	0.0541	-0.0125	-0.04	-0.0002	0.0259	-0.2631	0.0883	-0.0017	-0.0346	0.1343	-0.0422	0.1176	39.4001	-52.7021	-5.8593
9	0.1155	-0.0107	-0.0336	0.0279	-0.0384	0.0354	-0.0057	-0.0955	0.1568	0.07	-0.0575	-0.0136	-0.0242	0.0167	-0.1789	-0.1342	-0.0335	-0.1141	0.0688	-0.0578	0.1546	26.019	-58.4354	-6.8485
10	0.1671	-0.0873	-0.0255	0.2423	0.1181	0.0602	0.0452	0.023	-0.0538	-0.0456	0.0033	-0.0432	-0.0115	-0.0002	0.0632	0.1089	0.0219	-0.001	0.0667	0.0126	0.133	13.4143	-74.406	-21.9547
11	0.0073	0.0105	-0.0017	0.02	-0.0013	0.001	-0.0168	0.0122	-0.0099	-0.0366	0.0125	-0.0163	0.0391	0.019	0.0581	0.1549	-0.0111	0.0361	0.1946	0.0647	0.0452	9.8271	-72.8471	-27.259
12	0.0694	0.0299	-0.0553	0.0507	0.0466	0.159	-0.031	0.0264	0.004	-0.0114	-0.041	-0.0618	0.0607	-0.0433	-0.0221	0.0424	-0.0202	0.0847	0.16	0.1163	0.2113	8.0329	-46.3175	-52.6912
13	0.0665	-0.0002	0.011	0.0026	0.0033	0.0406	-0.0743	0.0236	0.0142	-0.0215	0.0223	0.0239	0.0085	0.0252	-0.1913	0.0939	-0.051	-0.006	0.2177	0.1904	0.0937	7.593	-46.5654	-69.3652
14	0.214	0.0095	0.0298	0.1175	-0.0473	0.1842	-0.1043	0.232	0.1381	-0.039	-0.0248	-0.0029	-0.0458	0.0588	-0.6555	0.0958	-0.0462	-0.0567	0.319	0.2054	0.1265	3.2363	-40.9064	-77.3347
15	0.1712	-0.0192	0.0803	0.0532	-0.0168	0.1809	-0.0301	0.158	0.0648	-0.0269	0.0257	0.002	-0.0859	0.0263	-0.1371	0.083	-0.0862	-0.0028	0.2743	0.1353	0.0407	-4.5946	-41.6907	-71.1257
16	0.1739	-0.0239	-0.0652	0.1084	-0.0024	0.141	0.0631	0.0135	0.0767	0.0509	0.0261	-0.0298	0.0815	-0.026	0.2286	0.1275	0.0007	0.0267	0.1244	0.1255	0.0639	4.7932	-46.0969	-53.15
17	0.253	0.0291	-0.1655	0.2102	-0.2241	0.3144	-0.0866	0.0465	-0.0207	-0.0091	-0.0567	-0.0068	0.037	0.0131	-0.2297	0.0988	-0.0355	-0.0156	0.1034	-0.0064	0.1283	11.0077	-49.1825	-41.829
18	0.0822	0.0081	0.0459	0.0022	0.0123	0.0779	-0.0178	0.0307	0.1163	-0.0093	-0.028	-0.0274	-0.0298	-0.0202	-0.0665	0.0399	-0.0151	-0.0284	0.1166	0.0534	0.1342	12.2839	-55.2144	-39.4594
19	0.0161	-0.0276	0.0307	0.0831	-0.0128	0.0938	0.0041	0.0253	0.0318	0.039	-0.0315	-0.0332	0.0164	0.0575	-0.1302	0.0536	0.0688	-0.0207	0.0054	0.161	0.1155	62.531	0.8086	-25.6091
20	0.0901	-0.026	-0.0037	0.0082	0.0303	0.3585	0.0439	0.1072	0.0147	-0.043	0.031	0.0883	0.028	0.0633	0.1385	0.3186	0.019	-0.0586	0.2466	0.0928	0.1598	59.2412	-12.6976	-46.4718
21	0.1162	-0.0334	0.0413	0.0468	0.0606	0.1679	0.0255	0.0451	-0.0564	-0.0073	-0.0403	-0.016	0.0814	-0.0622	-0.1314	0.1903	-0.0551	-0.0852	0.1784	0.0693	0.0903	52.2711	-11.0666	-43.1501
22	0.0184	-0.0242	-0.0299	0.0825	-0.0077	0.1978	0.0556	-0.0453	-0.0563	-0.144	0.0521	0.0781	0.084	-0.1668	0.0934	0.2065	0.0242	-0.1039	0.1517	0.0385	0.0978	52.3693	-17.2326	-39.1911
23	0.1313	-0.015	0.1	0.0081	0.0032	0.1115	-0.0732	-0.0218	0.0312	-0.0202	0.0827	0.0547	-0.0288	0.0369	-0.0295	0.033	0.0494	-0.1474	0.0937	0.2043	-0.0142	62.653	-6.9338	-24.9396
24	0.038	-0.0229	0.0366	0.1249	-0.0665	0.0741	-0.0015	0.0095	-0.0005	-0.038	-0.0314	-0.0616	-0.0377	0.0235	-0.0738	0.15	0.0771	-0.0463	0.1566	0.1459	0.175	67.132	8.8584	-14.9215
25	0.0019	-0.0049	-0.0082	0.0506	0.0928	0.1751	0.0327	0.0056	0.0773	-0.0492	0.0225	-0.0903	-0.09	0.027	0.0618	0.1689	-0.0185	-0.0234	0.1439	0.0784	0.3208	64.7797	6.2536	-11.086
26	0.049	-0.0064	-0.023	0.0168	-0.0064	0.053	-0.0149	-0.0449	-0.1293	-0.0354	-0.0588	-0.1507	0.0303	0.0764	-0.1065	-0.0957	0.1074	0.0092	-0.0946	0.0694	0.1745	92.1256	-45.3326	-2.9382
27	0.0549	0.0627	0.0687	0.0727	0.0829	0.0944	0.0865	-0.0132	0.0079	-0.0323	0.0058	-0.0766	-0.0452	-0.0151	0.0439	0.1971	0.0822	-0.0054	0.1462	-0.0225	0.3049	88.1122	-46.4721	-20.5936
28	0.0401	-0.0315	-0.0032	0.0194	0.0033	0.0004	0.0389	0.0374	-0.021	-0.0664	-0.0178	-0.0278	-0.0038	-0.0214	0.0509	0.1419	0.1265	0.0642	0.0981	0.0206	0.1614	90.4604	-53.7384	-17.7302
29	0.0904	-0.063	0.0966	0.0542	-0.0275	0.2324	0.0555	0.0064	-0.0026	0.0165	0.0745	0.031	0.0359	-0.0086	0.4013	0.0439	0.0856	-0.0174	0.0948	0.0711	0.2395	98.3039	-57.4661	-4.1402
30	0.0921	-0.005	-0.0411	0.1336	0.0341	0.0568	-0.0519	-0.1337	-0.0474	0.0918	-0.0175	-0.0452	0.0048	0.0323	-0.242	0.0414	0.0981	-0.1783	-0.0162	0.1581	0.1131	86.4468	-47.9471	8.8797
31	0.0486	-0.0382	0.0362	0.2149	-0.0146	0.0279	0.0145	-0.0357	-0.0106	0.0582	0.0046	-0.1374	-0.0033	-0.0005	0.1584	0.0619	0.0335	0.0044	0.1192	0.105	0.1958	79.6962	-47.6542	17.0063
32	0.0482	-0.0007	0.022	0.0056	-0.0044	0.0111	0.0219	-0.0237	-0.0068	-0.0497	0.0029	-0.0771	0.0733	-0.002	0.0162	0.5255	0.0489	-0.0183	0.4488	0.103	0.4397	87.648	-48.0865	25.0678
33	0.0711	0.0352	-0.0351	0.0627	0.01	0.04	0.0231	-0.2328	-0.2137	0.2088	0.0039	-0.1776	0.067	0.0523	-0.0138	-0.3921	0.1792	-0.2854	-0.2806	0.2488	-0.0823	41.2238	-77.4416	-9.2925
34	0.0302	-0.0056	0.059	0.0492	0.0205	0.1234	0.048	-0.0327	-0.0568	-0.0116	0.048	-0.1354	0.0796	0.0438	0.5818	0.0091	0.1146	0.0125	0.0326	0.0711	0.1885	49.8722	-75.2178	-6.7649
35	0.0763	0.0329	-0.0113	0.0175	-0.0124	0.0107	-0.0255	0.0242	-0.0498	-0.0349	0.0458	-0.0789	0.0101	0.0621	0.0149	0.0135	0.0328	0.1155	0.1298	-0.131	0.1389	47.2404	-70.0377	-30.483
36	0.0927	0.0465	0.0171	0.0646	0.0294	0.0145	-0.0163	0.0142	-0.076	0.0098	0.0194	-0.0068	0.0128	-0.0304	-0.0102	0.118	-0.0522	0.0574	0.2603	0.0265	0.2318	50.2782	-71.9334	-38.422
37	0.1192	0.1116	-0.0838	0.1078	-0.0853	0.0634	-0.0377	0.0875	0.0985	0.0488	0.0666	0.0375	-0.0295	-0.0578	0.1073	0.1205	0.0739	-0.1376	0.2008	0.2885	0.2269	51.2638	13.9194	-40.6902
38	0.0476	-0.0426	0.1037	0.0343	-0.0875	0.194	-0.042	0.0017	0.035	-0.0184	0.0143	0.0378	-0.0742	-0.1227	-0.0249	0.1093	-0.0437	-0.1628	0.3321	0.2139	0.2271	35.7594	-0.4963	-29.6174
39	0.004	-0.0191	0.0202	0.0026	-0.0315	0.0235	-0.0056	0.0983	0.1465	-0.017	-0.0135	0.0156	-0.0163	-0.1231	-0.1047	-0.0268	0.1421	-0.1772	0.0558	0.3734	0.0818	43.3963	9.4573	-42.0018
40	0.0336	-0.0335	0.0225	0.041	-0.0215	0.0173	-0.0043	-0.0009	0.0429	-0.0066	0.0327	0.0172	-0.001	-0.0331	0.0774	0.2276	0.0998	-0.0162	0.2377	0.1698	0.2703	58.0562	19.3279	-52.1155
41	0.1053	-0.043	0.1662	0.1025	-0.0055	0.3144	-0.0617	0.0556	0.0681	0.0034	0.0507	0.0457	-0.0952	-0.1157	-0.0519	0.3382	-0.0451	-0.0101	0.4949	0.2964	0.553	61.1143	27.327	-48.5243
42	0.0343	0.0072	-0.0407	0.0945	-0.0108	0.0799	0.0038	-0.027	0.115	-0.0313	-0.029	-0.0189	-0.1907	0.1095	0.1356	-0.0244	-0.2441	0.2082	-0.1136	0.3606	0.078	17.2708	-28.1083	-62.2634
43	0.0425	0.0565	-0.0746	0.0237	-0.0647	0.0191	-0.0225	0.0435	0.0512	-0.0297	-0.0843	-0.0906	-0.1279	0.1036	-0.1636	-0.1436	-0.3825	0.2348	-0.1202	0.4057	0.0963	24.4743	-30.2914	-68.4363
44	0.0534	-0.0535	-0.0239	0.0502	0.0208	0.0114	0.0002	-0.0422	-0.117	0.0672	-0.088	0.0089	-0.0007	0.091	-0.0392	0.2401	-0.0218	0.0956	0.2909	0.1578	0.4786	37.2306	-45.8204	-72.1613
45	0.0603	-0.051	-0.0195	0.1257	0.0341	0.0272	-0.0898	0.0712	0.0015	-0.1893	-0.1271	0.1223	-0.0899	-0.1802	-0.6415	-0.0411	0.2465	0.0351	-0.016	-0.2291	0.2554	22.8095	-85.7235	-52.102
46	0.1054	0.0146	-0.0432	0.0383	0.0159	0.223	0.07	0.0547	0.0445	-0.0337	-0.0157	-0.0207	0.0893	0.1024	0.0873	0.1849	-0.0079	0.0518	0.154	-0.0689	0.202	12.8775	-75.664	-63.9213
47	0.3273	0.125	-0.1041	0.5119	0.0533	0.0524	0.0839	0.057	0.1652	-0.209	-0.0494	0.1122	-0.1818	-0.148	0.0876	0.252	0.2326	-0.0188	0.1151	-0.0982	0.156	22.0895	-85.2576	-65.6655
48	0.0545	0.0308	0.0115	0.0292	0.0185	0.0778	-0.0871	-0.0732	-0.0676	-0.021	-0.0855	0.061	0.02	-0.1582	-0.5103	-0.1486	0.188	0.1706	0.0703	-0.2847	0.2523	19.0267	-97.9669	-37.1123
49	0.1713	-0.0529	-0.0574	0.0202	0.0183	0.0645	0.0619	0.196	-0.1459	0.0496	-0.0048	0.0006	0.1432	0.1059	0.003	0.4764	0.05	0.196	0.6038	-0.0463	0.6179	100.7476	15.1016	-26.8052
50	0.0191	-0.0308	-0.0159	0.0769	-0.0086	0.0856	0.0581	0.0122	0.024	-0.0891	0.1109	-0.0693	0.0269	0.1037	-0.0284	0.576	-0.05	0.147	0.5166	0.0315	0.6724	91.1403	2.1453	-34.9324
51	0.0794	0.0232	0.0286	0.1635	-0.0692	0.0501	0.0432	0.0977	-0.0753	-0.0211	0.2196	0.0632	-0.0377	-0.0066	-0.0773	0.8073	-0.0296	0.2033	0.9268	0.035	1.0479	101.0023	10.4181	-38.9439
52	0.0552	0.0552	0.0499	0.0714	0.0614	0.1527	-0.0778	-0.0077	0.1009	0.0645	0.0732	-0.1424	0.1318	0.2501	-0.0017	0.7112	0.0395	0.1368	0.8117	0.0803	0.9073	112.873	17.6044	-10.8868

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq 223:287)
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 288:313)
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 314:380)
4	X-RAY DIFFRACTION	4	chain 'A' and (resseq 381:484)
5	X-RAY DIFFRACTION	5	chain 'A' and (resseq 485:513)
6	X-RAY DIFFRACTION	6	chain 'A' and (resseq 514:532)
7	X-RAY DIFFRACTION	7	chain 'B' and (resseq 223:292)
8	X-RAY DIFFRACTION	8	chain 'B' and (resseq 293:352)
9	X-RAY DIFFRACTION	9	chain 'B' and (resseq 353:464)
10	X-RAY DIFFRACTION	10	chain 'B' and (resseq 465:513)
11	X-RAY DIFFRACTION	11	chain 'B' and (resseq 514:532)
12	X-RAY DIFFRACTION	12	chain 'C' and (resseq 223:266)
13	X-RAY DIFFRACTION	13	chain 'C' and (resseq 267:293)
14	X-RAY DIFFRACTION	14	chain 'C' and (resseq 294:352)
15	X-RAY DIFFRACTION	15	chain 'C' and (resseq 353:418)
16	X-RAY DIFFRACTION	16	chain 'C' and (resseq 419:464)
17	X-RAY DIFFRACTION	17	chain 'C' and (resseq 465:513)
18	X-RAY DIFFRACTION	18	chain 'C' and (resseq 514:532)
19	X-RAY DIFFRACTION	19	chain 'D' and (resseq 223:282)
20	X-RAY DIFFRACTION	20	chain 'D' and (resseq 283:316)
21	X-RAY DIFFRACTION	21	chain 'D' and (resseq 317:352)
22	X-RAY DIFFRACTION	22	chain 'D' and (resseq 353:398)
23	X-RAY DIFFRACTION	23	chain 'D' and (resseq 399:464)
24	X-RAY DIFFRACTION	24	chain 'D' and (resseq 465:500)
25	X-RAY DIFFRACTION	25	chain 'D' and (resseq 501:532)
26	X-RAY DIFFRACTION	26	chain 'E' and (resseq 223:323)
27	X-RAY DIFFRACTION	27	chain 'E' and (resseq 324:352)
28	X-RAY DIFFRACTION	28	chain 'E' and (resseq 353:398)
29	X-RAY DIFFRACTION	29	chain 'E' and (resseq 399:418)
30	X-RAY DIFFRACTION	30	chain 'E' and (resseq 419:479)
31	X-RAY DIFFRACTION	31	chain 'E' and (resseq 480:517)
32	X-RAY DIFFRACTION	32	chain 'E' and (resseq 518:532)
33	X-RAY DIFFRACTION	33	chain 'F' and (resseq 223:363)
34	X-RAY DIFFRACTION	34	chain 'F' and (resseq 364:447)
35	X-RAY DIFFRACTION	35	chain 'F' and (resseq 448:512)
36	X-RAY DIFFRACTION	36	chain 'F' and (resseq 513:532)
37	X-RAY DIFFRACTION	37	chain 'G' and (resseq 223:285)
38	X-RAY DIFFRACTION	38	chain 'G' and (resseq 286:352)
39	X-RAY DIFFRACTION	39	chain 'G' and (resseq 353:483)
40	X-RAY DIFFRACTION	40	chain 'G' and (resseq 484:513)
41	X-RAY DIFFRACTION	41	chain 'G' and (resseq 514:532)
42	X-RAY DIFFRACTION	42	chain 'H' and (resseq 223:352)
43	X-RAY DIFFRACTION	43	chain 'H' and (resseq 353:502)
44	X-RAY DIFFRACTION	44	chain 'H' and (resseq 503:532)
45	X-RAY DIFFRACTION	45	chain 'I' and (resseq 223:323)
46	X-RAY DIFFRACTION	46	chain 'I' and (resseq 324:347)
47	X-RAY DIFFRACTION	47	chain 'I' and (resseq 348:418)
48	X-RAY DIFFRACTION	48	chain 'I' and (resseq 419:532)
49	X-RAY DIFFRACTION	49	chain 'J' and (resseq 223:322)
50	X-RAY DIFFRACTION	50	chain 'J' and (resseq 323:347)
51	X-RAY DIFFRACTION	51	chain 'J' and (resseq 348:418)
52	X-RAY DIFFRACTION	52	chain 'J' and (resseq 419:532)

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