PDB-4x05: Crystal structure of P domain from norovirus strain Farmington Hi...

ID or keywords:

Entry

Database: PDB / ID: 4x05

Title

Crystal structure of P domain from norovirus strain Farmington Hills 2004 in complex with HBGA type B (triglycan)

Components

Major capsid protein

Keywords

VIRAL PROTEIN / Viral capsid protein / protruding domain

Function / homology

Function and homology information

virion component / host cell cytoplasm
Similarity search - Function

Biological species

Norovirus Hu/GII.4/Farmington Hills/2004/USA

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.98 Å

Authors

Singh, B.K. / Leuthold, M. / Hansman, G.S.

Citation

Journal: J.Virol. / Year: 2015
Title: Human noroviruses' fondness for histo-blood group antigens.
Authors: Singh, B.K. / Leuthold, M.M. / Hansman, G.S.

History

Deposition	Nov 20, 2014	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Dec 17, 2014	Provider: repository / Type: Initial release
Revision 1.1	Feb 4, 2015	Group: Database references
Revision 2.0	Jul 29, 2020	Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Structure summary Category: atom_site / chem_comp ...atom_site / chem_comp / diffrn_radiation_wavelength / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / struct_asym / struct_conn / struct_site / struct_site_gen Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _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.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 Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1	May 8, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / struct_conn / struct_ncs_dom_lim Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

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Related structure data

Related structure data	4oosC 4oovC 4ooxC 4op7C 4opoC 4opsC 4wzeC 4wzkC 4wzlC 4wztC 4x06C 4x07C 4x0cC C: citing same article (ref.)
Similar structure data	4wze-d 5iyp-d 5lfe-d 5kon-d 5iyr-d 4x0c-d 3sld-2 4wzl-d 4x06-d 2obs-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	#156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (4)

Deposited unit

A: Major capsid protein

B: Major capsid protein

C: Major capsid protein

D: Major capsid protein

hetero molecules

137 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Major capsid protein

B: Major capsid protein

hetero molecules

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

2

C: Major capsid protein

D: Major capsid protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	175.110, 89.540, 106.730
Angle α, β, γ (deg.)	90.000, 127.550, 90.000
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain A
2	1	chain B
3	1	chain C
4	1	chain D

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: SER / Beg label comp-ID: SER / End auth comp-ID: MET / End label comp-ID: MET / Auth seq-ID: 224 - 530 / Label seq-ID: 1 - 307

Dom-ID	Selection details	Auth asym-ID	Label asym-ID
1	chain A	A	A
2	chain B	B	B
3	chain C	C	C
4	chain D	D	D

Details

biological unit is the same as asym.

#1: Protein

Major capsid protein

Mass: 33786.648 Da / Num. of mol.: 4 / Fragment: P DOMAIN, UNP residues 225-530
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Norovirus Hu/GII.4/Farmington Hills/2004/USA
Plasmid: MBP-HTSHP / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: R4I4P2

#2: Polysaccharide

alpha-L-fucopyranose-(1-2)-[alpha-D-galactopyranose-(1-3)]alpha-D-galactopyranose

Type: oligosaccharide / Mass: 488.438 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
LFucpa1-2[DGalpa1-3]DGalpa1-ROH	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/2,3,2/[a2112h-1a_1-5][a1221m-1a_1-5]/1-2-1/a2-b1_a3-c1	WURCS	PDB2Glycan 1.1.0
[][a-D-Galp]{[(2+1)][a-L-Fucp]{}[(3+1)][a-D-Galp]{}}	LINUCS	PDB-CARE

#3: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 1204 / 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: 2.45 Å³/Da / Density % sol: 49.88 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / Details: PEG 3350, Magnesium formate

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

ESRF

/ Beamline: ID23-1 / Wavelength: 0.98405 Å

Detector

Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Sep 9, 2013

Radiation

Monochromator: Si111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.98405 Å / Relative weight: 1

Reflection

Resolution: 1.96→19.89 Å / Num. obs: 93147 / % possible obs: 99.1 % / Observed criterion σ(I): -3 / Redundancy: 5.5 % / B_iso Wilson estimate: 25.91 Å² / R_merge F obs: 0.993 / R_merge(I) obs: 0.158 / R_rim(I) all: 0.175 / Χ²: 0.968 / Net I/σ(I): 8.89 / Num. measured all: 511006

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Highest resolution (Å)	Redundancy (%)	R_merge F obs	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	R_rim(I) all	% possible all
1.96-2.01		4.7	0.495	1.139	1.29	30817	6909	6858	1.285	99.3
2.01-2.07			0.649	0.928	1.92	36752	6704	6666	1.023	99.4
2.07-2.13			0.72	0.779	2.35	36798	6567	6533	0.857	99.5
2.13-2.19			0.769	0.674	2.77	35030	6361	6316	0.744	99.3
2.19-2.26			0.843	0.539	3.4	32604	6181	6137	0.598	99.3
2.26-2.34			0.878	0.459	4.06	32903	5999	5955	0.507	99.3
2.34-2.43			0.895	0.4	4.71	31272	5767	5744	0.443	99.6
2.43-2.53			0.918	0.343	5.49	30626	5571	5540	0.38	99.4
2.53-2.64			0.931	0.288	6.7	29672	5289	5265	0.319	99.5
2.64-2.77			0.953	0.229	7.97	27627	5077	5057	0.255	99.6
2.77-2.92			0.967	0.192	9.6	27837	4865	4838	0.212	99.4
2.92-3.1			0.979	0.147	12.07	26189	4626	4601	0.163	99.5
3.1-3.31			0.988	0.109	14.89	23703	4301	4281	0.121	99.5
3.31-3.58			0.992	0.09	17.77	22544	4060	4028	0.1	99.2
3.58-3.92			0.994	0.076	20.39	21271	3717	3699	0.084	99.5
3.92-4.38			0.996	0.064	23.04	18895	3344	3316	0.07	99.2
4.38-5.06			0.996	0.058	24.41	16028	2969	2924	0.064	98.5
5.06-6.2			0.996	0.063	23.1	14224	2560	2502	0.07	97.7
6.2-8.77			0.996	0.057	24.8	10806	1972	1917	0.063	97.2
	8.77		0.996	0.047	30.38	5408	1123	970	0.052	86.4

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

	Highest resolution	Lowest resolution
Rotation	6.19 Å	19.89 Å
Translation	6.19 Å	19.89 Å

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHASER	2.5.3	phasing
PHENIX		refinement
PDB_EXTRACT	3.15	data extraction
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.98→19.89 Å / FOM work R set: 0.8653 / SU ML: 0.23 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 20.97 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2031	4526	5 %
R_work	0.163	85979	-
obs	0.165	90505	99.59 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 115.47 Å² / B_iso mean: 23.93 Å² / B_iso min: 7.47 Å²

Refinement step

Cycle: final / Resolution: 1.98→19.89 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9429	0	132	1204	10765
B_iso mean	-	-	42.98	31.14	-
Num. residues	-	-	-	-	1220

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	9857
X-RAY DIFFRACTION	f_angle_d	1.095	13484
X-RAY DIFFRACTION	f_chiral_restr	0.048	1482
X-RAY DIFFRACTION	f_plane_restr	0.005	1773
X-RAY DIFFRACTION	f_dihedral_angle_d	12.579	3650

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	5750	X-RAY DIFFRACTION	4.958	TORSIONAL
1	2	B	5750	X-RAY DIFFRACTION	4.958	TORSIONAL
1	3	C	5750	X-RAY DIFFRACTION	4.958	TORSIONAL
1	4	D	5750	X-RAY DIFFRACTION	4.958	TORSIONAL

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 (%)
1.98-2.0025	0.335	150	0.2813	2852	X-RAY DIFFRACTION	100
2.0025-2.026	0.2787	148	0.2608	2821	X-RAY DIFFRACTION	100
2.026-2.0507	0.305	152	0.2401	2883	X-RAY DIFFRACTION	100
2.0507-2.0766	0.2929	150	0.2323	2842	X-RAY DIFFRACTION	100
2.0766-2.1039	0.264	149	0.2282	2837	X-RAY DIFFRACTION	100
2.1039-2.1327	0.2506	153	0.2223	2907	X-RAY DIFFRACTION	100
2.1327-2.1631	0.261	148	0.2108	2803	X-RAY DIFFRACTION	100
2.1631-2.1954	0.2756	152	0.216	2890	X-RAY DIFFRACTION	99
2.1954-2.2297	0.2488	150	0.2059	2849	X-RAY DIFFRACTION	100
2.2297-2.2662	0.2531	149	0.2071	2838	X-RAY DIFFRACTION	100
2.2662-2.3052	0.2563	150	0.195	2854	X-RAY DIFFRACTION	99
2.3052-2.347	0.2381	152	0.1936	2879	X-RAY DIFFRACTION	100
2.347-2.3921	0.2567	151	0.1827	2874	X-RAY DIFFRACTION	100
2.3921-2.4408	0.257	150	0.1825	2846	X-RAY DIFFRACTION	100
2.4408-2.4938	0.232	150	0.1753	2850	X-RAY DIFFRACTION	100
2.4938-2.5517	0.2227	149	0.1752	2843	X-RAY DIFFRACTION	100
2.5517-2.6154	0.2222	153	0.1767	2899	X-RAY DIFFRACTION	100
2.6154-2.686	0.2532	150	0.1733	2846	X-RAY DIFFRACTION	100
2.686-2.7648	0.246	151	0.1663	2877	X-RAY DIFFRACTION	100
2.7648-2.8538	0.2127	151	0.173	2873	X-RAY DIFFRACTION	100
2.8538-2.9555	0.2065	152	0.1735	2881	X-RAY DIFFRACTION	100
2.9555-3.0734	0.2307	153	0.1614	2905	X-RAY DIFFRACTION	100
3.0734-3.2127	0.2169	151	0.1581	2862	X-RAY DIFFRACTION	100
3.2127-3.3813	0.1814	152	0.1444	2895	X-RAY DIFFRACTION	100
3.3813-3.592	0.1648	150	0.1474	2843	X-RAY DIFFRACTION	100
3.592-3.8675	0.1609	152	0.1356	2894	X-RAY DIFFRACTION	100
3.8675-4.2532	0.1719	152	0.1249	2893	X-RAY DIFFRACTION	100
4.2532-4.8608	0.1277	152	0.1101	2888	X-RAY DIFFRACTION	99
4.8608-6.0948	0.149	151	0.1253	2868	X-RAY DIFFRACTION	99
6.0948-19.89	0.1539	153	0.1459	2887	X-RAY DIFFRACTION	97

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	0.1289	-0.0049	-0.0572	0.1229	-0.039	0.0329	0.0005	0.04	0.0077	-0.0436	-0.0112	-0.0551	0.0688	0.0836	-0.0019	0.1446	0.0098	0.0364	0.1611	0.0175	0.0813	-27.665	30.4149	6.6716
2	0.0104	-0.0044	-0.0039	0.0026	0.0032	0.0028	-0.0244	-0.1393	-0.0831	-0.0696	0.1163	-0.0302	0.0093	0.019	0.0024	0.1243	0.0536	0.0446	0.1324	0.037	0.1472	-38.3905	17.4474	16.0675
3	0.0569	0.013	-0.0044	0.0102	-0.0115	0.011	-0.0189	0.111	0.0995	0.0548	0.0523	0.0591	0.0162	0.0544	0	0.1449	0.0093	0.008	0.1323	0.0009	0.1295	-40.2833	33.5452	7.1883
4	0.028	-0.0471	-0.007	0.0722	0.0071	0.0025	-0.0069	-0.1062	0.0537	0.0195	-0.0169	0.0115	-0.0416	-0.0803	-0.0053	0.2306	0.0693	0.0644	0.1605	-0.0944	-0.112	-49.1376	46.4842	27.3504
5	0.0016	0.0004	-0.0046	0.0045	0.0024	0.0185	0.0174	-0.0137	-0.0156	-0.0243	0.1535	0.0975	-0.1398	0.0412	0.0003	0.2615	0.0541	-0.0408	0.2103	0.0489	0.2054	-50.8268	45.0274	11.6458
6	0.0081	0.0023	0.0074	0.0074	0.0118	0.0151	0.0636	0.0941	0.0874	-0.1319	-0.0831	0.0363	-0.0817	-0.0849	-0.0006	0.1258	0.0187	-0.0046	0.1149	-0.0011	0.1121	-50.852	35.0517	10.8147
7	0.0603	-0.0048	-0.0304	0.0169	0.0077	0.0198	-0.0488	0.0542	0.0021	0.125	-0.0039	0.0156	-0.1033	-0.0252	-0	0.1957	0.0239	-0.0183	0.1213	-0.0144	0.1121	-39.8975	40.4143	24.1247
8	0.1148	-0.0207	-0.0204	0.1541	-0.03	0.0058	0.0441	-0.0022	0.0032	0.0041	-0.0316	0.0101	-0.3312	-0.1212	0.0041	0.3641	0.0557	-0.0234	0.1454	0.0128	0.1448	-41.7568	53.3403	25.3411
9	0.0445	0.0428	0.0012	0.049	-0.0064	0.0232	0.0485	-0.0884	0.1376	0.2452	-0.0877	0.1406	-0.207	-0.0654	0.0076	0.2615	0.0517	-0.0086	0.112	-0.0421	0.1108	-48.0851	44.2102	26.9218
10	0.0144	-0.0133	-0.0156	0.0096	0.0127	0.0141	0.0578	0.0269	-0.107	0.0892	-0.0516	0.0051	-0.0331	-0.1631	-0.0001	0.1519	-0.0003	-0.0161	0.1411	-0.0166	0.1205	-37.0601	39.8458	25.5767
11	0.0178	-0.0093	0.0004	0.0048	-0.0022	0.0063	-0.0436	-0.069	-0.0385	-0.0932	0.043	-0.1035	0.0724	-0.1165	-0	0.0915	0.002	0.0134	0.139	0.0106	0.1055	-35.358	24.7848	28.0886
12	0.122	0.0404	-0.0052	0.0782	0.0597	0.0981	0.0172	-0.0096	-0.1489	-0.0008	-0.0524	0.0697	0.1	-0.0946	0.0098	0.1302	0.012	0.0472	0.1299	-0.0388	0.1135	-45.1967	21.5933	13.8532
13	0.0317	-0.0199	0.0077	0.0617	0.0364	0.0312	0.0152	0.0339	-0.0578	0.0022	0.0299	-0.0809	-0.001	0.0583	0.0001	0.1555	0.019	0.0062	0.1402	0.0078	0.1173	-31.5099	30.4089	12.7808
14	0.0029	0.0008	-0.0038	0.005	0.0024	0.0039	-0.0329	-0.0081	-0.0476	-0.042	0.0442	0.0485	0.0128	-0.0061	0	0.2768	-0.0025	-0.0077	0.1995	-0.0535	0.149	-37.9747	22.7936	-8.7284
15	0.1827	-0.0588	0.1674	0.148	-0.0948	0.1677	0.0342	-0.0739	0.0359	-0.221	0.025	-0.1172	0.0111	0.2523	0.0535	0.1945	0.0219	0.0797	0.2704	-0.0459	0.2099	-19.4957	21.8809	-1.6986
16	0.0113	-0.0034	-0.0237	0.0123	0.0063	0.0454	-0.0714	0.1269	-0.0504	0.0875	0.0243	-0.022	0.0711	-0.09	0.0005	0.2133	0.0502	0.0428	0.1415	-0.0126	0.132	-29.7389	18.2334	2.2797
17	0.0131	0.0534	0.0213	0.3295	-0.034	0.2804	-0.105	0.041	-0.1969	-0.1597	-0.0286	-0.3116	0.1708	0.1841	-0.0392	0.2363	0.0694	0.0467	0.2198	0.0055	0.211	-22.9184	20.6272	3.9721
18	0.0835	0.0667	-0.083	0.0539	-0.0663	0.0909	-0.0246	0.0185	-0.0718	-0.0535	0.1408	0.0133	0.1353	-0.0624	0.0081	0.2711	0.0387	0.0471	0.1723	-0.0435	0.2295	-29.2484	10.0913	-1.283
19	0.0405	0.0145	-0.0016	0.0591	-0.0268	0.0138	0.0309	-0.043	-0.1459	-0.0715	-0.0819	-0.1347	-0.1226	-0.0149	-0.0067	0.1933	0.0094	0.0253	0.1558	0.05	0.1548	-32.79	48.5997	1.0184
20	0.3761	0.0731	-0.363	0.0873	-0.0879	0.3742	-0.0875	-0.0115	-0.0409	0.1345	-0.3085	-0.3434	-0.0235	0.1648	-0.1073	0.1736	-0.0281	-0.0605	0.18	0.0729	0.2214	-21.5972	52.0375	5.3443
21	0.048	0.0092	0.0371	0.002	0.0068	0.0298	-0.1435	0.1106	0.1863	0.073	-0.0733	-0.1063	-0.2072	0.1367	-0.5257	0.1529	-0.0338	-0.2538	0.1583	0.1007	0.1679	-17.3441	47.4092	31.1102
22	0.0004	-0.0019	0.0016	0.0056	-0.0069	0.006	-0.1753	0.1094	0.012	0.036	-0.2068	-0.0894	0.1579	-0.0151	0.0002	0.3332	-0.0207	0.0649	0.5599	0.0355	0.3984	-12.121	40.0709	18.2515
23	0.4011	-0.1001	-0.1446	0.5423	-0.0358	0.2027	-0.1286	0.0205	0.1337	0.3129	-0.1876	-0.2127	-0.2109	0.2149	-0.6156	0.1857	-0.0591	-0.1421	0.1873	0.097	0.1736	-19.812	48.356	23.8481
24	0.0086	-0.0174	0.0006	0.0268	0.0007	-0.0003	-0.1252	-0.0879	0.048	0.1271	0.1449	-0.0114	-0.178	0.0777	0.0037	0.227	-0.0066	-0.0498	0.1775	0.0358	0.1418	-24.7059	46.4253	29.7625
25	0.157	0.1618	-0.0638	0.2005	-0.1229	0.1206	0.0331	0.0167	0.1161	0.172	0.0576	0.1223	-0.1434	0.0221	0.1429	0.4476	-0.0886	-0.1188	0.0393	0.0887	0.2077	-28.7569	64.9307	16.446
26	0.1217	-0.0634	-0.0539	0.1547	-0.1146	0.1914	0.0681	0.0069	0.039	0.1337	-0.1045	-0.1527	-0.0458	0.1061	0.1699	0.1466	-0.1566	-0.1739	0.3342	0.1786	0.2808	-13.1638	58.6935	10.3919
27	0.1357	-0.0278	-0.0316	0.0155	0.0075	0.0159	-0.0409	0.1043	0.0911	0.1784	-0.0097	-0.1731	-0.1036	-0.0685	-0.0231	0.2332	0.0027	-0.0094	0.1349	0.0422	0.1436	-32.1833	60.6149	7.0733
28	0.0152	-0.0266	0.0127	0.3709	0.2082	0.1673	-0.0022	-0.0313	-0.0986	-0.0036	-0.1364	-0.0129	0.0438	0.0138	-0.0337	0.1667	-0.0121	0.0096	0.1923	0.0814	0.1571	-26.8721	46.8849	1.033
29	0.0958	0.0641	0.1256	0.1577	0.0692	0.167	-0.0803	-0.042	0.2001	-0.0569	0.0011	-0.0299	0.0454	0.0653	-0.0198	0.2085	0.045	0.1082	0.3577	0.1066	0.3076	-19.0308	47.5593	-13.4693
30	0.0836	-0.0155	-0.0467	0.3034	-0.0165	0.0325	0.006	-0.0707	0.0085	-0.0662	-0.0521	-0.0867	0.2662	-0.138	0.0038	0.1367	-0.0487	-0.032	0.2037	0.038	0.1135	-38.2377	50.6856	-11.7606
31	0.0505	0.0316	0.0069	0.0543	-0.0213	0.0285	0.0371	0.0548	0.0546	-0.0194	-0.0835	-0.0568	0.0337	0.0397	-0.0074	0.1038	0.0016	-0.0218	0.1417	0.0542	0.1074	-30.5495	56.2776	-9.1227
32	0.0505	-0.0372	-0.0078	0.0243	0.005	0.0051	-0.03	-0.1724	-0.2099	0.0769	-0.0047	0.0985	-0.0915	0.0348	-0	0.1845	0.029	0.0396	0.1488	0.0263	0.175	-40.5009	59.7469	-2.3968
33	0.0219	0.0113	-0.0311	0.0199	-0.0319	0.0513	0.0898	0.0096	-0.117	-0.0352	-0.1053	-0.0398	-0.0952	-0.0497	-0.0001	0.1967	0.032	0.0272	0.1681	0.0429	0.1524	-29.8247	55.3554	-14.3685
34	0.0146	0.0072	0.0311	0.0749	0.0001	0.0885	0.092	0.0626	0.0649	-0.1391	-0.0187	-0.0148	-0.0796	0.0577	0.0088	0.1356	0.0239	0.0447	0.1713	0.0022	0.1459	0.6532	16.4673	28.4405
35	0.0358	-0.0092	0.0522	0.0336	0.0202	0.169	-0.0103	0.0521	-0.0467	-0.0277	0.0924	-0.0863	-0.0608	0.0032	0.004	0.1301	0.0125	0.0214	0.1282	0.013	0.1336	0.9077	17.7546	40.9092
36	0.0208	-0.0311	0.0139	0.0425	-0.0242	0.0271	0.0283	-0.13	-0.0278	-0.0097	0.0002	-0.0074	0.0974	-0.0408	-0	0.1226	-0.0095	0.0296	0.2194	0.0696	0.249	-13.7853	0.3865	54.5516
37	0.0072	0.0083	0.0054	0.0087	0.0058	0.003	-0.1491	0.0572	0.002	0.0214	-0.0324	-0.0856	0.1466	0.026	0	0.2241	0.0413	-0.001	0.2449	0.0563	0.2932	1.8096	1.8297	52.1099
38	0.0143	0.0084	0.0004	0.0086	-0.0053	0.0092	-0.0026	-0.0368	-0.0779	-0.0905	-0.1026	-0.0876	0.0777	0.1249	-0.002	0.147	0.0271	0.0158	0.1011	0.0411	0.1194	2.6132	11.8033	51.9269
39	0.0069	-0.0052	-0.0088	0.0159	0.0036	0.0582	0.0879	0.0358	-0.0877	0.0707	-0.0673	0.2365	0.0147	0.0592	0	0.1134	-0.0015	-0.0147	0.1224	0.0297	0.1993	-13.5693	6.8376	44.9005
40	0.0759	-0.1157	-0.0104	0.2272	0.0958	0.148	-0.001	-0.1897	-0.1931	-0.0515	-0.0766	0.0018	0.1069	-0.0832	-0.0474	0.1334	0.01	0.0195	0.1295	0.0506	0.3224	-13.7522	-6.4505	46.875
41	0.0672	-0.1185	-0.0874	0.2498	0.1976	0.1654	0.0599	-0.0826	-0.2136	0.2462	-0.1419	0.3252	0.1747	-0.1905	-0.0346	0.1312	-0.0216	0.0205	0.1847	0.0644	0.2597	-13.6477	2.6738	53.4043
42	0.0107	0.0018	-0.0183	0.0003	-0.0055	0.0235	-0.0249	-0.1093	-0.0156	0.013	-0.1021	0.0034	-0.0065	0.0693	0.0005	0.1493	-0.022	0.0038	0.1637	-0.0024	0.2023	-15.2407	7.099	42.3133
43	0.006	0.0037	-0.0093	0.0044	-0.0167	0.0371	0.031	-0.05	-0.0446	-0.0289	-0.0394	0.0601	-0.1047	-0.0476	0	0.1329	0.0051	0.0083	0.1615	0.002	0.1228	-12.4084	20.3296	48.6012
44	0.1203	0.1146	0.0678	0.2272	-0.0411	0.2221	0.0197	0.0007	0.0463	-0.0391	-0.0208	0.0233	-0.0763	0.0029	-0.0054	0.131	0.0056	0.0284	0.1244	0.0184	0.14	-2.4031	20.5275	36.0706
45	0.0027	-0.0009	-0.0037	0.0075	-0.0021	0.0054	-0.0056	-0.0166	-0.0289	0.0294	0.0903	-0.0302	0.0363	0.0131	0.0001	0.1581	-0.0596	0.017	0.1926	0.0245	0.2246	18.2131	24.0988	34.4402
46	0.1077	-0.0277	0.1003	0.0977	0.0124	0.1393	-0.0284	0.1438	0.0743	-0.1932	0.111	-0.0276	-0.0178	-0.0861	0.2426	0.1552	-0.0288	0.0694	0.1762	0.0644	0.1385	5.957	27.0526	24.6083
47	0.0204	0.0066	0.0208	0.0256	-0.0129	0.0285	0.0705	0.1259	0.1142	-0.075	0.092	0.1537	0.0114	-0.0739	0.0001	0.2697	0.0836	0.0222	0.2321	0.0671	0.2031	-5.8348	27.4252	22.4078
48	0.1584	0.1301	0.2131	0.7196	0.385	0.3638	0.0134	0.1805	0.1857	-0.0257	0.1368	-0.203	-0.2101	-0.0086	0.1037	0.2443	-0.0193	0.0841	0.2	0.0704	0.2133	10.2868	30.6541	25.9639
49	0.2722	-0.1498	-0.0161	0.2408	-0.0965	0.0011	0.1752	0.0906	-0.1442	-0.1651	-0.1182	0.0772	-0.0373	0.0132	0.017	0.1629	0.0657	-0.0463	0.1654	-0.0579	0.1614	-4.7685	-1.7097	24.2586
50	0.4997	-0.6222	-0.2374	0.5019	-0.095	0.1575	0.0684	0.0969	-0.1741	-0.1288	-0.0924	0.1453	0.0142	0.0107	-0.0009	0.1085	0.0338	-0.028	0.1256	-0.0493	0.1706	-1.2278	-6.587	28.2135

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 224 through 251 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 252 through 261 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 262 through 285 )	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 286 through 303 )	A
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 304 through 313 )	A
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 314 through 323 )	A
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 324 through 337 )	A
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 338 through 352 )	A
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 353 through 380 )	A
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 381 through 391 )	A
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 394 through 403 )	A
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 404 through 431 )	A
13	X-RAY DIFFRACTION	13	chain 'A' and (resid 432 through 464 )	A
14	X-RAY DIFFRACTION	14	chain 'A' and (resid 465 through 471 )	A
15	X-RAY DIFFRACTION	15	chain 'A' and (resid 472 through 484 )	A
16	X-RAY DIFFRACTION	16	chain 'A' and (resid 485 through 500 )	A
17	X-RAY DIFFRACTION	17	chain 'A' and (resid 501 through 521 )	A
18	X-RAY DIFFRACTION	18	chain 'A' and (resid 522 through 530 )	A
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 224 through 251 )	B
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 252 through 285 )	B
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 286 through 303 )	B
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 304 through 313 )	B
23	X-RAY DIFFRACTION	23	chain 'B' and (resid 314 through 369 )	B
24	X-RAY DIFFRACTION	24	chain 'B' and (resid 370 through 391 )	B
25	X-RAY DIFFRACTION	25	chain 'B' and (resid 395 through 404 )	B
26	X-RAY DIFFRACTION	26	chain 'B' and (resid 405 through 424 )	B
27	X-RAY DIFFRACTION	27	chain 'B' and (resid 425 through 447 )	B
28	X-RAY DIFFRACTION	28	chain 'B' and (resid 448 through 464 )	B
29	X-RAY DIFFRACTION	29	chain 'B' and (resid 465 through 471 )	B
30	X-RAY DIFFRACTION	30	chain 'B' and (resid 472 through 483 )	B
31	X-RAY DIFFRACTION	31	chain 'B' and (resid 484 through 500 )	B
32	X-RAY DIFFRACTION	32	chain 'B' and (resid 501 through 513 )	B
33	X-RAY DIFFRACTION	33	chain 'B' and (resid 514 through 530 )	B
34	X-RAY DIFFRACTION	34	chain 'C' and (resid 224 through 251 )	C
35	X-RAY DIFFRACTION	35	chain 'C' and (resid 252 through 285 )	C
36	X-RAY DIFFRACTION	36	chain 'C' and (resid 286 through 303 )	C
37	X-RAY DIFFRACTION	37	chain 'C' and (resid 304 through 313 )	C
38	X-RAY DIFFRACTION	38	chain 'C' and (resid 314 through 323 )	C
39	X-RAY DIFFRACTION	39	chain 'C' and (resid 324 through 337 )	C
40	X-RAY DIFFRACTION	40	chain 'C' and (resid 338 through 352 )	C
41	X-RAY DIFFRACTION	41	chain 'C' and (resid 353 through 380 )	C
42	X-RAY DIFFRACTION	42	chain 'C' and (resid 381 through 391 )	C
43	X-RAY DIFFRACTION	43	chain 'C' and (resid 395 through 414 )	C
44	X-RAY DIFFRACTION	44	chain 'C' and (resid 415 through 464 )	C
45	X-RAY DIFFRACTION	45	chain 'C' and (resid 465 through 471 )	C
46	X-RAY DIFFRACTION	46	chain 'C' and (resid 472 through 500 )	C
47	X-RAY DIFFRACTION	47	chain 'C' and (resid 501 through 513 )	C
48	X-RAY DIFFRACTION	48	chain 'C' and (resid 514 through 530 )	C
49	X-RAY DIFFRACTION	49	chain 'D' and (resid 224 through 323 )	D
50	X-RAY DIFFRACTION	50	chain 'D' and (resid 324 through 530 )	D

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