PDB-6h6l: Murine norovirus protruding domain (CW3 strain) in complex with t...

ID or keywords:

Entry

Database: PDB / ID: 6h6l

Title

Murine norovirus protruding domain (CW3 strain) in complex with the CD300lf receptor and glycochenodeoxycholate (GCDCA)

Components

CMRF35-like molecule 1
Capsid proteinCapsid

Keywords

VIRAL PROTEIN / MNV1 / sCD300lf / GCDCA /

bile acid / glycochenodeoxycholate

Function / homology

Function and homology information

interleukin-13-mediated signaling pathway / negative regulation of MyD88-dependent toll-like receptor signaling pathway /

interleukin-4 receptor binding / negative regulation of apoptotic cell clearance / positive regulation of interleukin-4-mediated signaling pathway / negative regulation of mast cell activation /

ceramide binding / positive regulation of apoptotic cell clearance / TRIF-dependent toll-like receptor signaling pathway /

phosphatidylserine binding ...
Similarity search - Function

Biological species

Murine norovirus 1

Mus musculus (house mouse)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Kilic, T. / Hansman, G.S.

Citation

Journal: To Be Published
Title: Crystal structures of murine norovirus protruding domain with conjugated bile acid reveal a novel binding pocket.
Authors: Kilic, T. / Koromyslova, A. / Malak, V. / Hansman, G.S.

History

Deposition	Jul 27, 2018	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Aug 14, 2019	Provider: repository / Type: Initial release
Revision 1.1	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_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6h6l.cif.gz	618.8 KB	Display	PDBx/mmCIF format
PDB format	pdb6h6l.ent.gz	513.5 KB	Display	PDB format
PDBx/mmJSON format	6h6l.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/h6/6h6l ftp://data.pdbj.org/pub/pdb/validation_reports/h6/6h6l	HTTPS FTP

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Related structure data

Related structure data	6h6mC 5or7S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6e47-d 6e48-d 6c6q-d 6weo-2 5h3w-d 6xw6-d 1vl0-d 4pc3-1 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: Capsid protein

B: Capsid protein

C: Capsid protein

D: Capsid protein

E: CMRF35-like molecule 1

F: CMRF35-like molecule 1

G: CMRF35-like molecule 1

H: CMRF35-like molecule 1

hetero molecules

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

1

A: Capsid protein

B: Capsid protein

E: CMRF35-like molecule 1

F: CMRF35-like molecule 1

hetero molecules

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

2

C: Capsid protein

D: Capsid protein

G: CMRF35-like molecule 1

H: CMRF35-like molecule 1

hetero molecules

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

Unit cell

Length a, b, c (Å)	87.000, 87.000, 276.810
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	76
Space group name H-M	P4₁

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Protein , 2 types, 8 molecules ABCDEFGH

#1: Protein	Capsid protein / Capsid Mass: 33063.285 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Murine norovirus 1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A7U694
#2: Protein	CMRF35-like molecule 1 / CLM-1 / CD300 antigen-like family member F / Leukocyte mono-Ig-like receptor 3 / Myeloid-associated ...CLM-1 / CD300 antigen-like family member F / Leukocyte mono-Ig-like receptor 3 / Myeloid-associated immunoglobulin-like receptor 5 / MAIR-V Mass: 12655.293 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Gene: Cd300lf, Clm1, Lmir3 / Production host: Escherichia coli (E. coli) / References: UniProt: Q6SJQ7

#1: Protein

Capsid protein /

Capsid

Mass: 33063.285 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Murine norovirus 1 / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A7U694

#2: Protein

CMRF35-like molecule 1 / CLM-1 / CD300 antigen-like family member F / Leukocyte mono-Ig-like receptor 3 / Myeloid-associated ...

Mass: 12655.293 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Mus musculus (house mouse) / Gene: Cd300lf, Clm1, Lmir3 / Production host:

Escherichia coli (E. coli) / References: UniProt: Q6SJQ7

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Non-polymers , 5 types, 250 molecules

#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-CHO / GLYCOCHENODEOXYCHOLIC ACID / Glycochenodeoxycholic acid Mass: 449.623 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₆H₄₃NO₅ / Comment: detergent*YM
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#6: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₆O₂
#7: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 233 / 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: 2.86 Å³/Da / Density % sol: 57.06 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / Details: 0.1 M Tris.HCl pH 8.5, 25 %(v/v) PEG 550 MME

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 1.07227 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Nov 11, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.07227 Å / Relative weight: 1
Reflection	Resolution: 2.5→46.71 Å / Num. obs: 70179 / % possible obs: 99.7 % / Redundancy: 6.9 % / B_iso Wilson estimate: 48.28 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.1031 / R_pim(I) all: 0.0424 / R_rim(I) all: 0.1116 / Net I/σ(I): 14.68
Reflection shell	Resolution: 2.5→2.59 Å / R_merge(I) obs: 0.8105 / Mean I/σ(I) obs: 2.46 / Num. unique obs: 6850 / CC_1/2: 0.784 / R_pim(I) all: 0.3342 / R_rim(I) all: 0.8778 / % possible all: 98.05

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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: 5OR7

5or7

Resolution: 2.5→46.71 Å / SU ML: 0.33 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 23.6

	R_factor	Num. reflection	% reflection
R_free	0.2157	3508	5 %
R_work	0.1892	-	-
obs	0.1906	70169	99.71 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.5→46.71 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11918	0	144	233	12295

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	12397
X-RAY DIFFRACTION	f_angle_d	0.664	17060
X-RAY DIFFRACTION	f_dihedral_angle_d	3.109	7327
X-RAY DIFFRACTION	f_chiral_restr	0.046	1981
X-RAY DIFFRACTION	f_plane_restr	0.004	2201

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 (%)
2.5033-2.5376	0.4229	132	0.3672	2511	X-RAY DIFFRACTION	96
2.5376-2.5739	0.3172	140	0.2872	2666	X-RAY DIFFRACTION	100
2.5739-2.6123	0.3103	140	0.2647	2654	X-RAY DIFFRACTION	100
2.6123-2.6531	0.3056	140	0.2485	2669	X-RAY DIFFRACTION	100
2.6531-2.6966	0.2766	142	0.2364	2687	X-RAY DIFFRACTION	100
2.6966-2.7431	0.2653	139	0.2351	2646	X-RAY DIFFRACTION	100
2.7431-2.793	0.27	141	0.2311	2686	X-RAY DIFFRACTION	100
2.793-2.8467	0.3044	140	0.2239	2643	X-RAY DIFFRACTION	100
2.8467-2.9048	0.2314	142	0.2242	2703	X-RAY DIFFRACTION	100
2.9048-2.9679	0.2669	138	0.2382	2626	X-RAY DIFFRACTION	100
2.9679-3.037	0.2695	141	0.2323	2673	X-RAY DIFFRACTION	100
3.037-3.1129	0.2489	141	0.2163	2681	X-RAY DIFFRACTION	100
3.1129-3.197	0.2331	141	0.2137	2684	X-RAY DIFFRACTION	100
3.197-3.2911	0.2537	140	0.2099	2651	X-RAY DIFFRACTION	100
3.2911-3.3973	0.2191	141	0.1981	2683	X-RAY DIFFRACTION	100
3.3973-3.5187	0.2204	141	0.1922	2679	X-RAY DIFFRACTION	100
3.5187-3.6595	0.2402	140	0.193	2654	X-RAY DIFFRACTION	100
3.6595-3.826	0.2234	140	0.1891	2672	X-RAY DIFFRACTION	100
3.826-4.0276	0.2089	142	0.1718	2686	X-RAY DIFFRACTION	100
4.0276-4.2798	0.1705	140	0.1538	2666	X-RAY DIFFRACTION	100
4.2798-4.6099	0.1471	142	0.1393	2697	X-RAY DIFFRACTION	100
4.6099-5.0734	0.1836	140	0.1415	2665	X-RAY DIFFRACTION	100
5.0734-5.8063	0.1651	143	0.1688	2709	X-RAY DIFFRACTION	100
5.8063-7.3108	0.1873	140	0.1706	2672	X-RAY DIFFRACTION	100
7.3108-46.7153	0.1828	142	0.1774	2698	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	2.2291	-0.3767	-0.5524	1.6718	0.2546	3.0295	0.0012	-0.2631	-0.2944	0.6246	-0.0655	-0.1226	0.0186	0.2383	-0.1097	0.4916	-0.0852	-0.147	0.3668	0.0598	0.4883	56.1791	-6.7935	-17.4737
2	1.3215	0.0034	0.0936	1.2214	-0.9986	2.1102	0.0467	0.0761	0.2418	0.3376	-0.1214	-0.1318	-0.4941	0.0566	0.112	0.5282	-0.0867	-0.0946	0.273	0.0281	0.5006	52.3035	8.1333	-27.2482
3	1.9883	0.5822	-0.0348	2.2417	-1.7934	1.7994	0.2578	0.1916	-0.1839	-0.4173	0.0169	-0.2266	0.0638	-0.098	-0.2225	0.5743	-0.0045	-0.0753	0.4353	0.0109	0.4336	42.0283	1.9701	-43.86
4	1.2489	0.7923	0.151	2.1095	0.4372	1.7037	0.0526	0.2827	0.083	-0.0678	-0.149	-0.1835	-0.314	0.2704	0.0234	0.4727	-0.0794	-0.0546	0.4254	0.1219	0.5087	51.6602	10.8945	-38.8184
5	2.0134	0.689	-1.1957	2.0114	-0.4624	1.872	-0.0818	0.5016	0.2618	0.0546	0.1003	0.1839	-0.2492	-0.0746	-0.006	0.4186	-0.0222	-0.0444	0.3388	0.0587	0.5011	46.1845	6.32	-42.795
6	1.123	0.8752	-0.4318	2.046	-0.1467	1.2066	0.0289	0.0971	0.223	0.3043	-0.1004	-0.3178	-0.6467	0.2939	0.0452	0.6326	-0.111	-0.0973	0.324	0.0478	0.6104	60.206	14.478	-28.8784
7	0.604	-0.5442	0.8963	2.1154	-0.1819	1.4158	0.0191	-0.0206	0.1501	0.3702	-0.1356	-0.4398	-0.1203	0.364	-0.0025	0.4802	-0.1124	-0.1608	0.4354	0.0654	0.5769	62.3578	-1.4594	-22.1474
8	3.5745	-0.4996	-0.1028	0.3368	-0.7021	2.0556	0.1666	-0.6407	-0.1369	0.4843	-0.2323	-0.2427	-0.0009	0.3682	0.2139	0.7391	-0.1379	-0.297	0.4081	0.0589	0.6342	64.0056	-5.5697	-5.8862
9	3.4722	0.3644	-0.706	4.5122	0.9832	2.9578	0.4258	0.067	-0.1942	0.406	-0.3443	-1.1051	-0.3543	0.3245	-0.0679	0.6004	-0.1222	-0.2287	0.424	0.1125	0.7543	69.3453	-4.7834	-14.6846
10	0.7684	0.0222	0.1695	0.1829	0.0795	0.074	0.0105	-0.3909	-0.2467	0.4263	-0.3641	-0.1472	-0.5723	0.2014	-1.5344	0.9724	-0.2591	-0.5618	0.7417	0.1269	0.4794	67.5251	-3.2917	-3.522
11	1.2697	1.4067	0.0266	1.6495	0.7685	3.7553	0.0688	0.089	0.1546	0.1412	-0.2387	-0.0271	-0.5707	-0.0009	0.2318	0.4354	-0.0064	-0.0522	0.2666	-0.0025	0.404	39.8999	-3.7939	-16.8889
12	1.4353	0.2877	-0.7515	0.6625	0.0246	1.495	-0.1216	0.0457	-0.2409	0.0684	0.0459	-0.1593	0.2708	0.0752	0.0714	0.3627	0.0038	-0.0356	0.2264	-0.0164	0.3765	43.9563	-18.3267	-28.0717
13	4.9683	2.0944	-0.6648	2.0297	0.3455	2.2397	-0.1453	0.6224	0.2219	-0.2244	0.0927	-0.2116	-0.1252	-0.066	0.0489	0.4058	-0.0426	-0.0059	0.4275	0.0558	0.4527	52.0206	-12.2002	-43.365
14	2.2154	-0.3442	0.4256	1.0998	-0.5104	2.6106	-0.1539	0.4508	-0.0387	-0.3526	0.0556	-0.2744	0.2397	-0.1377	0.1249	0.3494	-0.0145	0.0286	0.3682	-0.0603	0.4365	47.7818	-19.1963	-41.4996
15	0.5296	0.1035	-0.8411	0.0926	0.1258	1.8107	-0.0613	0.2011	-0.0758	0.0218	0.0198	-0.0431	0.006	-0.0343	0.0303	0.3951	-0.0308	-0.0389	0.3103	-0.0067	0.4102	34.4539	-13.6263	-25.0606
16	5.8856	0.044	-0.0125	0.282	-0.0206	3.0295	-0.025	-0.2567	0.2142	0.5307	0.0845	0.0211	-0.4102	-0.1239	-0.0296	0.508	-0.0399	0.0036	0.3239	-0.0497	0.4141	31.2817	-5.5969	-5.9878
17	2.873	0.7781	-0.305	3.0259	-0.962	3.708	0.1376	0.3119	0.2892	0.0491	-0.0975	-0.3107	-0.1484	-0.3342	-0.0433	0.4919	0.0211	-0.0436	0.3208	-0.036	0.394	25.7088	-6.6981	-15.6586
18	2.2651	0.3788	0.1522	0.6937	-1.5622	3.9477	0.0355	-0.068	-0.1223	-0.2834	-0.0222	0.1105	-0.0132	-0.2495	-0.0187	0.45	0.0482	-0.0143	0.2375	-0.0628	0.3494	27.5021	-9.3877	-4.3179
19	2.0274	-0.1879	0.7437	1.6036	0.8272	3.8044	0.0046	-0.2034	0.0899	0.2976	0.0904	0.0437	-0.0418	-0.0969	-0.0258	0.4367	0.0522	-0.0071	0.3659	0.057	0.3954	6.9019	-54.1044	-16.6447
20	2.8422	0.7728	0.4009	1.2557	0.7097	2.6504	0.0541	0.2147	-0.0004	0.3481	0.0798	0.0101	0.4498	0.5092	-0.1115	0.4675	0.1251	-0.0358	0.3888	-0.0086	0.3492	18.5028	-58.5754	-19.6712
21	0.5867	0.4388	-0.4615	1.7097	0.9284	2.3847	-0.0308	0.8059	0.0793	-0.1672	0.0892	-0.3455	0.0698	0.5858	-0.0281	0.2628	-0.0022	0.0208	0.6691	0.1194	0.4662	21.1698	-44.993	-35.9009
22	0.5276	-0.6753	0.906	2.7448	-0.2802	2.0481	-0.2255	0.9543	0.3037	-0.6389	0.1518	-0.2386	-0.0067	-0.2311	0.059	0.4229	-0.0487	0.0121	0.7045	0.2266	0.5147	10.8872	-41.8378	-45.6708
23	1.7111	0.1461	0.632	1.099	-0.5695	1.8684	0.3308	0.0521	0.0743	-0.4062	-0.1447	-0.0983	0.3287	0.6123	0.0179	0.3853	0.0684	0.0218	0.661	0.0795	0.4334	21.0757	-50.582	-41.3872
24	1.6415	0.1325	0.44	1.0831	-0.0968	1.2582	0.0674	0.4517	0.0206	-0.1666	-0.0441	-0.0651	0.2949	0.7562	0.0399	0.3536	0.0725	0.0425	0.6499	0.0768	0.372	20.2841	-51.0117	-39.2136
25	0.9582	-0.4072	0.7679	0.6816	-0.0951	1.6204	0.0804	0.1907	-0.2574	0.0421	0.0684	-0.1484	0.7663	0.1503	-0.1424	0.6003	0.0635	-0.0313	0.3685	-0.0076	0.4049	11.7219	-65.2554	-25.7656
26	2.0924	0.0177	0.2489	2.1143	-0.0016	3.3307	-0.0025	-0.0198	0.081	0.192	0.091	0.0095	0.3321	0.1843	-0.1127	0.5003	0.0901	-0.0274	0.2765	0.0777	0.3954	11.4515	-57.9081	-10.1129
27	1.785	-1.0424	0.4548	1.033	-0.6703	2.6885	0.0923	0.1552	0.125	0.0709	0.167	0.1092	0.7873	0.3194	-0.1495	0.7753	0.0329	-0.0788	0.3591	0.0286	0.4102	10.6503	-66.6514	-13.943
28	2.6535	0.2116	-0.7311	0.9138	0.2454	0.3102	-0.0531	-0.6498	-0.1562	0.2984	0.1519	-0.2895	0.6538	0.3644	-0.0159	0.7335	0.0587	-0.0756	0.2892	0.0951	0.2554	13.7738	-64.294	-3.3212
29	1.6645	-0.77	0.5969	1.0043	0.713	3.6547	-0.0887	-0.1934	0.1509	0.1945	-0.0085	-0.3067	0.1075	0.3347	0.1273	0.3389	-0.0239	-0.087	0.2841	0.0402	0.4966	8.9575	-38.0758	-18.2797
30	1.4249	-0.0938	1.2313	0.5576	-0.4904	2.6774	-0.0209	-0.173	0.0649	0.0661	0.0107	0.1357	0.1673	-0.4249	0.0451	0.2593	-0.0198	0.0294	0.3438	0.0262	0.3719	-6.8492	-43.7744	-27.0879
31	2.0378	-1.0161	0.6654	1.6566	0.359	2.0325	0.0538	0.407	0.0939	-0.0725	0.012	-0.4299	0.2664	0.3214	-0.0651	0.3436	-0.0234	0.0091	0.4288	0.019	0.3534	-1.0472	-55.9388	-43.3754
32	1.9029	-0.7171	0.7583	1.5838	0.4447	1.9249	0.0884	0.146	-0.1071	-0.0924	-0.203	0.1744	-0.021	-0.3317	0.1154	0.3846	-0.0202	0.0011	0.4179	0.085	0.4176	-10.7535	-45.4918	-37.9538
33	1.5126	0.0086	1.0175	0.475	0.1229	2.2996	-0.2287	0.0267	0.2772	0.0152	0.0116	0.0859	-0.1418	-0.1074	0.1853	0.3167	-0.0214	0.0081	0.3165	0.0588	0.4431	-4.2959	-37.8918	-32.305
34	3.2067	0.5245	0.85	3.1317	0.7216	4.6367	0.0389	-0.3493	-0.0296	0.4002	-0.1392	-0.0815	0.2748	0.2596	0.2487	0.5025	0.0266	-0.0474	0.4344	-0.0262	0.4497	1.9418	-40.1042	-8.1721
35	2.8042	0.2992	-0.0295	1.6276	0.1888	2.5985	-0.3922	-0.2642	0.6219	0.2608	-0.0565	-0.155	-0.558	-0.1449	0.3471	0.5076	0.0514	-0.1973	0.321	-0.0342	0.5966	7.871	-25.6181	-11.1993
36	1.3203	-0.9748	0.9154	2.8879	0.1476	2.1152	0.1999	1.4439	0.0046	-0.9695	0.0841	-0.1631	0.221	0.0489	-0.2323	0.757	-0.1299	-0.0534	0.566	-0.0621	0.5548	67.3988	14.1669	-61.1897
37	3.2982	-0.4134	1.1629	2.0776	-0.0049	2.0496	-0.3316	0.1557	-0.3482	-0.18	0.2982	0.7524	-0.1412	-0.3588	-0.1149	0.5146	-0.1335	-0.0345	0.4093	0.1014	0.481	60.6836	22.3769	-56.4031
38	4.1949	-0.1986	0.6337	0.1103	0.5176	3.3138	0.2785	0.383	-0.5423	0.1364	0.3019	0.1821	-0.3182	-0.0109	-0.404	0.5313	-0.0754	-0.0899	0.4101	0.1308	0.6882	61.9255	11.1861	-45.7355
39	2.511	-1.2903	0.42	5.7483	-1.319	2.012	-0.1901	-0.027	0.4882	0.5121	0.1711	-0.2372	-0.6399	-0.3142	0.2716	0.4645	-0.0639	-0.0562	0.4219	0.0794	0.5853	66.2375	27.2585	-51.2079
40	1.8505	-0.4893	1.126	3.709	0.3435	3.5831	-0.1113	0.5141	0.3074	-0.2504	0.03	0.1042	0.1034	0.6587	0.0213	0.562	-0.2089	-0.0967	0.5158	0.0997	0.4536	67.7905	25.1317	-57.4282
41	7.053	0.5387	0.9184	3.5973	-2.2376	6.9701	0.152	-0.5928	-0.388	0.3483	-0.2269	-0.7283	0.9979	0.6424	0.0824	0.5415	0.0163	0.0388	0.5446	0.0418	0.8097	79.6126	13.3814	-54.2543
42	2.5398	0.2089	-0.2932	1.7484	-0.2984	1.5941	-0.2322	0.1939	0.3804	-0.4415	0.3188	-0.1096	0.3428	-0.4386	-0.0674	0.4762	-0.0763	-0.0735	0.4984	0.0851	0.5733	59.7503	16.6923	-50.6723
43	1.852	2.0348	-1.9251	2.4162	-2.125	2.5318	-0.8503	0.2537	-0.964	-0.3415	0.5566	0.0091	0.7699	0.0992	0.3008	0.7032	-0.1349	-0.0986	0.5832	-0.1149	0.5905	68.723	10.8064	-57.6567
44	5.1859	-1.8219	0.164	3.9045	0.3752	0.0824	-0.2541	0.0099	0.3894	-0.0269	0.3356	-0.1178	0.4338	-0.6294	-0.1521	0.4758	-0.184	0.0687	0.8494	0.0375	0.3132	28.1323	-20.813	-62.7935
45	6.2665	-2.3428	0.0417	1.4588	-0.5392	0.4644	-0.414	-0.1104	-0.8341	-0.2915	0.5372	0.0587	0.1271	-0.053	-0.0952	0.4947	-0.1772	0.1456	0.625	-0.1243	0.4907	36.9711	-29.1066	-62.9324
46	5.7986	-0.8444	1.9358	2.7576	-1.8868	2.92	-0.4383	-0.7054	0.4995	0.3332	0.4767	-0.3573	-0.2416	-0.1982	-0.025	0.3506	-0.1125	0.0146	0.4102	-0.1301	0.3235	35.1228	-30.8508	-54.4107
47	3.1033	1.2082	1.6489	0.5934	0.4789	1.0599	-0.1452	-0.3964	-0.2685	0.0746	0.0299	-0.2588	0.5037	0.2013	0.018	0.4689	-0.0861	0.0531	0.5817	-0.0379	0.3297	32.263	-24.4989	-48.4326
48	1.3219	0.8256	1.742	5.6404	0.1498	3.2613	0.1117	-0.5536	-0.5791	-0.6977	0.9591	-0.3269	0.6704	0.068	-0.409	0.4712	-0.2555	0.0521	0.7422	-0.0154	0.4448	27.3941	-36.9299	-56.403
49	2.0226	-0.1155	1.5865	2.661	-0.6167	2.6478	-0.4055	0.5668	-0.728	-0.1368	0.3852	0.1772	0.4286	-0.2821	-0.1658	0.4992	-0.1867	0.1748	0.6513	-0.0937	0.4771	32.2363	-32.9404	-63.1701
50	1.055	-0.2666	0.6845	0.7805	0.095	0.5413	0.0622	-0.0232	-0.1867	0.5659	-0.0745	0.3559	-0.163	-1.0704	-0.0388	0.4721	-0.0485	0.0867	1.1133	0.1249	0.4361	17.2439	-20.9954	-56.5333
51	4.1443	-1.6329	2.392	1.4637	-1.5733	1.8612	0.136	0.6539	-0.9192	-0.6438	0.4212	0.1448	0.1953	0.2101	0.1144	0.3528	-0.1159	0.118	0.5231	-0.0696	0.3649	32.5277	-22.4668	-54.5904
52	0.9732	-0.5225	0.6473	0.5727	-0.8869	2.3241	-0.1535	0.4491	0.1646	0.0544	0.2151	-0.0697	-0.1461	-0.2148	-0.1078	0.3799	-0.1028	0.0633	0.6134	0.0042	0.3945	30.0967	-20.5904	-57.0888
53	4.7698	0.3287	1.2966	0.0352	-0.1383	3.9165	0.7376	0.6538	-0.6803	-0.2354	-0.1119	0.0399	-0.2107	0.235	0.1286	0.9217	0.5302	-0.0724	1.4284	-0.1089	0.4139	22.9826	-64.4222	-63.6365
54	2.373	0.0216	-0.0648	2.4892	2.2297	1.9989	-0.0199	-0.0419	0.0656	-0.615	0.2942	-0.2141	-1.0971	-0.3187	-0.9709	0.8294	0.2844	0.455	1.195	0.2268	0.3618	32.555	-55.2621	-61.5128
55	1.2473	-0.1439	-0.469	1.9057	-0.7983	0.7554	0.4779	0.5187	-0.2901	-0.0631	-0.2946	-0.1934	-0.0543	0.4971	0.0781	0.5656	0.3364	-0.088	1.0743	-0.1753	0.5601	25.5054	-64.0235	-50.7773
56	3.6937	3.3704	-1.3267	5.2912	-2.6426	1.7602	0.1251	-0.1258	-1.1462	-0.4068	-0.5593	0.0331	-0.2029	0.4001	0.5453	0.6111	0.2927	0.1228	1.1933	-0.1241	0.8076	37.8577	-67.6645	-57.7879
57	2.0977	0.6509	-1.6203	3.1638	1.0306	2.7636	0.4411	0.6401	-0.541	-0.7955	-0.5037	-0.3439	0.0898	0.0998	0.0529	0.6261	0.2683	-0.0413	1.099	-0.1892	0.5577	25.0486	-65.4909	-56.5297
58	4.5429	2.8343	-4.6462	4.3253	-3.8078	6.6504	0.4884	-0.1526	-0.6202	-0.5858	-0.1121	0.1655	0.6795	0.2924	-0.183	0.6068	-0.0233	-0.229	0.5367	-0.0013	0.6318	-16.6891	-42.3536	-60.2645
59	5.628	-0.6028	-1.6662	9.5271	2.2131	6.1884	0.1056	0.2544	-0.0774	-0.1219	-0.2767	0.4692	-0.8724	0.3146	0.0957	0.5256	0.0051	-0.0878	0.4608	0.0488	0.3688	-13.2579	-23.0049	-64.3019
60	3.4117	1.7826	-0.3609	3.3419	2.1317	3.0185	0.0982	0.008	-1.1799	0.2543	-0.1356	-0.4467	0.0547	-0.6894	-0.0695	0.4374	-0.0425	-0.1891	0.4953	0.0153	0.7035	-23.7714	-40.7091	-59.0176
61	5.3317	0.9416	-0.5139	5.3721	-1.1149	5.5546	0.5092	-1.0735	-0.6701	1.3839	-0.3036	-0.291	-0.1978	-0.2806	-0.1457	0.4125	0.0126	-0.0534	0.5315	0.0933	0.3514	-23.5996	-36.7413	-51.3475
62	2.7547	2.8729	-1.122	4.0338	-2.314	3.2931	-0.0054	-0.0207	0.4159	-0.9022	-0.1649	-0.548	0.0275	0.2587	0.3296	0.4351	0.0652	-0.0881	0.2765	0.0106	0.4117	-11.9085	-35.8163	-45.9049
63	4.8012	0.3557	2.4043	5.4611	0.2782	5.2432	-0.0032	-1.0709	-0.922	0.2572	0.1676	1.0518	0.2425	-1.6676	0.2951	0.3673	0.0905	-0.012	0.7173	-0.0414	0.6031	-28.6035	-32.4192	-51.7507
64	3.6702	3.5733	-1.1399	3.5576	-0.8733	1.3568	0.2112	0.5932	0.5511	0.2628	-0.0356	0.5238	-0.301	-0.5041	0.0691	0.4655	0.1661	0.0102	0.4585	-0.1215	0.4947	-25.3285	-22.7848	-53.8558
65	2.8766	-0.1988	-1.136	4.4647	-0.7796	3.0149	0.1269	0.1581	-0.0646	-0.4609	-0.1508	0.9195	0.2782	-0.37	-0.0488	0.3502	0.0629	-0.1185	0.4932	-0.0238	0.5369	-27.0878	-34.8156	-59.907
66	4.4506	-0.8315	4.3872	7.0286	-0.0291	7.3559	-0.5555	-0.4479	0.2287	0.6074	-0.0699	0.3053	-0.7434	-0.4733	0.494	0.6037	0.0503	-0.1343	0.4544	-0.036	0.4662	-14.359	-19.7454	-57.4514
67	1.4546	2.3773	-1.1405	5.235	-0.9975	2.0179	-0.1673	0.5266	0.4141	-0.2672	0.4229	0.7161	-0.0853	-0.1773	-0.1179	0.3601	0.0077	-0.0494	0.5104	0.0527	0.3855	-15.3187	-34.6032	-53.3986
68	2.5504	-3.462	2.2874	4.7809	-3.6111	5.0011	-0.2988	0.3168	0.078	0.6189	0.0302	0.402	0.394	0.2842	0.1024	0.5136	-0.1861	-0.0152	0.5129	0.0393	0.5487	-21.1681	-44.2955	-45.7695
69	1.556	0.5191	0.1709	4.4644	-0.5023	1.5467	-0.2276	0.0264	-0.3072	-0.5467	-0.2672	-0.9483	0.0591	0.0186	0.3803	0.3364	0.0445	-0.0509	0.3815	0.0246	0.3575	-11.3227	-29.6751	-59.7883

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 228 through 250 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 251 through 332 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 333 through 349 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 350 through 372 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 373 through 399 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 400 through 419 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 420 through 464 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 465 through 492 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 493 through 512 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 513 through 530 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 228 through 250 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 251 through 332 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 333 through 360 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 361 through 399 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 400 through 464 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 465 through 492 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 493 through 512 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 513 through 530 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 228 through 250 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 251 through 282 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 283 through 332 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 333 through 349 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 350 through 372 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 373 through 419 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 420 through 446 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 447 through 492 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 493 through 512 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 513 through 530 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 228 through 250 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 251 through 332 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 333 through 349 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 350 through 372 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 373 through 454 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 455 through 471 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 472 through 530 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 2 through 17 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 18 through 37 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 38 through 44 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 45 through 56 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 57 through 77 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 78 through 85 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 86 through 98 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 99 through 110 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 2 through 17 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 18 through 28 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 29 through 37 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 38 through 49 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 50 through 61 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 62 through 77 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 78 through 85 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 86 through 92 )
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 93 through 112 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 2 through 22 )
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 23 through 32 )
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 33 through 49 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 50 through 61 )
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 62 through 106 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 2 through 8 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 9 through 17 )
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 18 through 28 )
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 29 through 37 )
62	X-RAY DIFFRACTION	62	chain 'H' and (resid 38 through 44 )
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 45 through 56 )
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 57 through 61 )
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 62 through 77 )
66	X-RAY DIFFRACTION	66	chain 'H' and (resid 78 through 85 )
67	X-RAY DIFFRACTION	67	chain 'H' and (resid 86 through 92 )
68	X-RAY DIFFRACTION	68	chain 'H' and (resid 93 through 98 )
69	X-RAY DIFFRACTION	69	chain 'H' and (resid 99 through 111 )

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Protein , 2 types, 8 molecules ABCDEFGH

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Non-polymers , 5 types, 250 molecules

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