PDB-3p31: Crystal structure of the NS1 effector domain from influenza A/Vie...

ID or keywords:

Entry

Database: PDB / ID: 3p31

Title

Crystal structure of the NS1 effector domain from influenza A/Vietnam/1203/2004 (H5N1) virus

Components

Nonstructural protein 1

Keywords

VIRAL PROTEIN

Function / homology

Function and homology information

symbiont-mediated suppression of host mRNA processing / symbiont-mediated suppression of host PKR/eIFalpha signaling / protein serine/threonine kinase inhibitor activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of RIG-I activity / host cell cytoplasm / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / symbiont-mediated suppression of host gene expression / host cell nucleus / RNA binding
Similarity search - Function

Biological species

Influenza A virus

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.45 Å

Authors

Chen, S. / Xiao, Y.B. / Ponnusamy, R. / Hilgenfeld, R.

Citation

Journal: To be Published
Title: X-ray structures of the NS1 effector domain from highly pathogenic influenza A/Vietnam/1203/2004 (H5N1) virus
Authors: Chen, S. / Xiao, Y.B. / Ponnusamy, R. / Hilgenfeld, R.

History

Deposition	Oct 4, 2010	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Oct 5, 2011	Provider: repository / Type: Initial release
Revision 1.1	Nov 1, 2023	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 / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3p31.cif.gz	215.8 KB	Display	PDBx/mmCIF format
PDB format	pdb3p31.ent.gz	178 KB	Display	PDB format
PDBx/mmJSON format	3p31.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/p3/3p31 ftp://data.pdbj.org/pub/pdb/validation_reports/p3/3p31	HTTPS FTP

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Related structure data

Related structure data	3p38C 3p39C 3ee9S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5glz-1 5glz-4 1by4-1 4cn7-2 5glz-3 2vzw-d 1by4-2 5glv-1 4bu0-d 5glv-2 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

3p38C

3p39C

3ee9S

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	#190 - Oct 2015 Two-component Systems similarity (1)

Deposited unit

A: Nonstructural protein 1

B: Nonstructural protein 1

C: Nonstructural protein 1

D: Nonstructural protein 1

hetero molecules

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

1

A: Nonstructural protein 1

B: Nonstructural protein 1

hetero molecules

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

2

C: Nonstructural protein 1

D: Nonstructural protein 1

hetero molecules

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

3

A: Nonstructural protein 1

hetero molecules

A: Nonstructural protein 1

hetero molecules

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

4

C: Nonstructural protein 1

hetero molecules

C: Nonstructural protein 1

hetero molecules

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

Unit cell

Length a, b, c (Å)	99.540, 133.500, 55.970
Angle α, β, γ (deg.)	90.00, 91.38, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	Nonstructural protein 1 Mass: 16462.055 Da / Num. of mol.: 4 / Fragment: C-terminal effector domain, UNP residues 73-215 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Influenza A virus / Strain: A/environment/Viet Nam/1203/2004 (H5N1) / Gene: NS1 / Production host: Escherichia coli (E. coli) / References: UniProt: D1LP63
#2: Chemical	ChemComp-SCN / THIOCYANATE ION Mass: 58.082 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: CNS
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 91 / 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: 2.82 Å³/Da / Density % sol: 56.43 %
Crystal grow	Temperature: 285 K / Method: vapor diffusion, sitting drop / pH: 7.2 Details: 0.1M HEPES, 0.2M NaSCN, 6.5 % PEG 3350, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 285K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.2 / Wavelength: 0.9184 Å
Detector	Type: RAYONIX MX-225 / Detector: CCD / Date: May 26, 2009
Radiation	Monochromator: Si 111 Crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9184 Å / Relative weight: 1
Reflection	Resolution: 2.45→37.63 Å / Num. all: 26820 / Num. obs: 26814 / % possible obs: 100 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 3.7 % / R_merge(I) obs: 0.068 / Net I/σ(I): 12
Reflection shell	Resolution: 2.45→2.51 Å / Redundancy: 3.7 % / R_merge(I) obs: 0.443 / Mean I/σ(I) obs: 2.9 / Num. unique all: 3873 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0109	refinement
PDB_EXTRACT	3.1	data extraction
MxCuBE	GUI	data collection
MOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3EE9

3ee9

Resolution: 2.45→37.63 Å / Cor.coef. F_o:F_c: 0.95 / Cor.coef. F_o:F_c free: 0.905 / Occupancy max: 1 / Occupancy min: 1 / SU B: 19.607 / SU ML: 0.201 / Cross valid method: THROUGHOUT / ESU R Free: 0.261 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2663	1351	5 %	RANDOM
R_work	0.1969	-	-	-
obs	0.2005	26814	99.98 %	-
all	-	26820	-	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso max: 131.34 Å² / B_iso mean: 50.3986 Å² / B_iso min: 2 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.02 Å²	0 Å²	0.01 Å²
2-	-	0.04 Å²	0 Å²
3-	-	-	-0.02 Å²

Refinement step

Cycle: LAST / Resolution: 2.45→37.63 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3821	0	24	91	3936

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.02	0.022	3897
X-RAY DIFFRACTION	r_angle_refined_deg	1.819	1.969	5253
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.59	5	480
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.875	24.074	162
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	20.036	15	723
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.784	15	28
X-RAY DIFFRACTION	r_chiral_restr	0.126	0.2	612
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.021	2816
X-RAY DIFFRACTION	r_mcbond_it	0.807	1.5	2418
X-RAY DIFFRACTION	r_mcangle_it	1.488	2	3901
X-RAY DIFFRACTION	r_scbond_it	2.458	3	1479
X-RAY DIFFRACTION	r_scangle_it	3.871	4.5	1352

LS refinement shell

Resolution: 2.45→2.513 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.313	87	-
R_work	0.289	1856	-
all	-	1943	-
obs	-	-	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	6.5451	9.9387	2.6597	7.268	5.8876	10.6368	0.6091	-0.3376	0.5704	0.6298	-0.1504	0.4438	-0.1722	0.8617	-0.4587	0.5911	0.1439	-0.2493	0.5582	-0.2491	0.4246	7.0087	-29.7996	39.9269
2	3.8204	2.1883	-2.241	8.7097	-1.1457	5.1743	-0.5134	-0.4631	0.1082	0.5322	0.0652	0.7354	0.7189	0.2194	0.4481	0.4216	0.1298	0.0337	0.255	-0.0015	0.1348	3.1647	-42.7952	33.0478
3	3.8969	-5.478	-3.6443	10.0899	5.8546	14.4907	-0.8431	-0.4703	-0.6503	0.3972	0.3091	0.1562	1.6909	0.4475	0.534	0.6898	0.1461	0.1643	0.2688	0.1221	0.2961	6.2272	-50.5454	30.3763
4	8.3449	-2.434	-3.3201	17.5703	-1.3909	-0.828	-0.8503	-0.0828	-0.829	-0.2205	0.5467	0.435	0.3158	0.1327	0.3035	0.9892	0.4044	0.3246	0.4421	0.1621	0.3481	12.5666	-55.211	21.0685
5	3.374	7.9476	-0.4498	17.5422	1.0898	1.9235	-0.4453	-0.3031	-0.3281	0.4396	0.0643	-0.2511	0.8714	0.8853	0.3811	0.822	0.3646	0.1527	0.5783	0.107	0.2621	20.1104	-49.2034	17.9826
6	8.4162	1.9462	-2.7908	-0.3337	-2.382	12.057	0.0522	-0.5756	-0.2409	0.095	-0.0747	-0.1738	0.3571	1.4986	0.0226	0.3692	0.3476	-0.2437	0.7375	-0.167	0.2021	21.2919	-41.7237	25.1464
7	25.7613	-6.2696	6.6478	4.5811	-1.2854	-0.0032	-0.0639	0.9488	-0.7104	-0.3476	0.1838	-0.0048	0.1642	0.3291	-0.1199	1.027	0.1843	0.2425	0.3706	0.0335	0.2271	12.456	-50.4435	13.4005
8	8.8633	-1.7109	-2.8575	3.8326	-0.0919	7.4688	-0.4226	1.0497	-0.3607	-0.183	-0.0997	0.2631	1.1251	-0.3557	0.5223	0.4318	-0.0682	-0.0188	0.2849	-0.0195	0.1101	3.4905	-45.5477	14.0262
9	5.2254	0.7854	-1.2831	4.373	1.9116	6.4262	-0.3492	-0.5241	0.1869	0.2784	0.2636	0.094	0.2068	0.4354	0.0856	0.2648	0.1024	-0.0873	0.21	-0.0295	0.0811	7.046	-37.7211	29.2953
10	15.2794	7.504	10.9505	8.0868	-25.1243	56.4256	-1.012	-0.0545	1.0856	0.8444	0.7005	-0.0104	-2.7826	0.3797	0.3115	0.5846	-0.2264	0.0247	0.9116	-0.7045	1.374	10.1938	-24.5968	33.8377
11	5.9088	0.2281	-2.8304	1.7962	-1.5036	3.2695	0.015	-0.9604	0.8434	0.5095	-0.005	-0.3368	-0.0393	0.9845	-0.0099	0.4698	0.1283	-0.1618	0.4858	-0.1157	0.2927	12.7061	-36.2117	31.8322
12	6.0508	2.0795	1.9041	0.8522	3.2392	7.3533	-0.4998	-0.1248	-0.1216	0.2381	-0.152	0.2116	0.9863	-0.3657	0.6518	0.5105	-0.0183	-0.0125	0.2866	0.0221	0.1682	4.4992	-46.5667	22.06
13	12.3888	7.0179	-2.9402	7.6975	-0.5212	5.1432	-0.5584	-0.0538	-0.3319	0.1665	-0.0236	0.1217	1.137	0.1232	0.5821	0.5245	0.1023	0.0557	0.1639	-0.0099	0.0937	8.2009	-48.0419	22.1649
14	-1.6002	-0.5048	5.0223	26.9958	-2.4416	1.8623	0.298	0.4321	0.4903	1.9665	-0.8965	-1.7282	0.0137	0.9294	0.5984	0.6233	0.1346	-0.3149	1.6744	-0.3349	0.5231	23.0488	-38.4171	33.1936
15	13.8639	3.2264	6.6675	1.836	-2.7578	26.6859	-0.1545	-0.652	1.2375	0.0009	0.1367	-0.1767	-1.1465	0.9653	0.0178	0.3238	-0.0477	-0.1157	0.446	-0.1834	0.5602	17.7044	-30.9743	24.8413
16	7.4321	2.7737	-3.4252	0.5177	-1.9261	1.7206	0.1787	-0.0446	0.3153	-0.2	-0.1514	-0.0554	0.2044	0.1913	-0.0273	0.2815	0.0617	-0.045	0.3483	0.029	0.1702	14.378	-37.9423	17.7335
17	8.0281	-5.4414	-6.5601	3.5644	3.5336	6.4157	-0.1165	0.399	-0.1029	-0.0466	-0.2331	-0.0369	0.4757	-0.1808	0.3497	0.4532	0.0046	-0.0305	0.3588	0.0201	0.1371	13.1277	-43.779	9.7123
18	6.3289	-5.646	-4.5507	10.9534	3.9395	3.8285	-0.2909	0.6886	-0.099	-0.4629	-0.1001	0.3063	0.1401	-0.4705	0.391	0.3074	-0.0401	-0.0707	0.3155	0	0.1029	5.2069	-41.724	12.4387
19	11.3822	-0.6875	-2.3378	7.5778	4.6117	7.4803	0.0998	0.0538	0.9175	0.0485	-0.1623	0.4831	-0.2659	-0.3849	0.0624	0.2598	0.0611	-0.0939	0.1947	0.0464	0.1857	3.1903	-33.0835	23.6779
20	13.8316	-5.1248	-18.2385	7.1321	7.8715	40.5991	0.3679	0.2037	0.7314	-0.4906	-0.0948	0.0099	-1.3065	-0.1247	-0.2732	0.344	0.0338	-0.01	0.1955	0.0383	0.4888	7.1345	-29.0069	24.2897
21	0.4397	-0.9619	-1.0392	1.2487	-2.1341	10.7193	0.4548	0.3681	0.8313	-1.0062	-0.3967	-0.3759	0.2003	0.2094	-0.0581	0.9696	0.0527	0.0945	0.3716	0.163	0.6275	24.3463	-27.011	-16.5222
22	7.3799	-1.8172	-1.5121	3.6263	-2.0649	8.2394	-0.1554	0.4039	0.3282	-0.6354	-0.1351	-0.8866	0.4627	0.5874	0.2904	0.3147	0.0859	0.0879	0.3037	0.0091	0.2638	33.9212	-37.4662	-10.0911
23	5.1474	-1.3585	0.7448	16.3359	-6.5882	14.9953	-0.3076	0.0475	-0.2875	-1.2639	0.0786	-0.5389	1.0894	0.2918	0.229	0.3835	0.1687	0.0814	0.3783	-0.0283	0.2129	33.0564	-44.7669	-8.1467
24	4.644	1.9588	-1.5978	5.7237	-3.1771	0.1513	-0.2155	-0.3368	-0.01	-0.7896	0.0841	-0.4464	0.3929	0.0183	0.1314	0.6538	0.1595	-0.0114	0.2569	-0.0334	0.1637	29.8053	-51.2294	1.533
25	15.7749	-10.1401	3.0973	10.0222	-4.608	2.1928	-0.6662	-0.2413	-0.4065	-0.1578	0.6706	0.1909	0.3653	-0.4573	-0.0044	0.6057	0.0067	0.013	0.3379	-0.0259	0.2033	20.47	-49.1853	4.8893
26	5.7357	0.3149	2.9366	5.8404	-2.946	7.375	-0.1247	0.2614	-0.2436	-0.6195	0.3893	0.6743	0.7332	-0.8152	-0.2645	0.3503	-0.024	-0.0823	0.3423	-0.042	0.2376	16.1504	-43.6424	-2.5998
27	8.0744	6.1213	4.0136	10.7269	5.578	5.5821	-0.1323	-0.861	-0.2312	0.6887	-0.011	-0.5845	0.4386	0.0559	0.1433	0.4098	0.1794	-0.0791	0.3291	0.0057	0.1274	28.0147	-46.619	9.4072
28	3.7192	0.134	2.4736	3.9592	-4.6363	16.1931	-0.1279	-0.3277	0.2013	0.3893	-0.1981	-0.6143	0.2319	0.8732	0.326	0.2445	0.1147	-0.1387	0.319	-0.069	0.1567	32.028	-36.9248	4.6953
29	4.4652	-5.4386	-1.0184	10.1787	-0.5014	5.889	-0.1398	0.2183	0.637	-0.8115	0.1369	-0.1914	-0.2297	-0.2893	0.0029	0.3387	-0.0164	-0.2007	0.3064	0.0272	0.2031	22.166	-27.6051	-12.1143
30	0.4339	0.7627	1.0495	21.4493	1.6194	4.7484	0.1859	0.0543	0.5566	-0.9255	0.1549	0.8001	-0.6503	-0.8701	-0.3408	0.4097	0.1096	0.0334	0.3869	0.1305	0.5675	17.8866	-27.7343	-10.8839
31	0.7437	-0.4537	1.4514	4.6258	-0.4276	1.9798	-0.0284	0.1389	0.0495	-0.4321	-0.0606	-0.0003	0.3115	0.1026	0.089	0.4331	-0.0376	-0.0315	0.3322	-0.011	0.1329	25.0126	-39.0087	-7.2673
32	12.9784	-2.7081	3.0845	15.9631	-1.0124	6.7002	0.0898	-0.3126	0.1696	0.8365	-0.1479	-1.7534	0.0464	1.1098	0.0581	0.2317	0.1144	-0.1161	0.4047	0.0017	0.2117	35.8761	-39.8668	2.6841
33	5.0763	-1.8718	-1.288	7.2322	-1.4253	5.6678	-0.0747	0.1526	-0.0817	-0.4821	0.0761	0.1791	1.0041	-0.0432	-0.0015	0.3555	0.0544	-0.0625	0.241	-0.0271	0.1171	24.2718	-43.5335	-3.8916
34	8.398	-1.3289	-6.5266	-0.7247	-8.6724	12.3096	0.0212	1.1331	-0.4352	-0.8595	0.2185	0.6014	2.0948	-1.3522	-0.2397	0.5117	-0.0262	-0.3271	0.8033	-0.2691	0.7336	11.4012	-37.8687	-10.909
35	14.509	6.474	0.6678	1.4123	-0.996	28.7234	-0.1693	-0.2879	1.0812	0.0142	-0.0345	0.4661	-0.5668	-1.0529	0.2038	0.2495	0.1062	-0.0122	0.3222	0.0385	0.528	14.1629	-32.6179	-1.6466
36	4.179	0.3371	-3.3605	2.0272	-0.4207	2.6219	-0.1159	-0.1924	0.0907	0.346	0.2432	0.0907	-0.0071	-0.0172	-0.1273	0.2158	0.1134	-0.0711	0.2708	-0.0095	0.1366	20.3003	-36.7114	4.6221
37	1.7962	2.7644	-1.2491	2.2502	-1.514	2.5653	0.4535	-0.3315	0.1068	0.5059	-0.32	0.1045	-0.1874	0.4634	-0.1336	0.6163	0.2188	-0.148	0.4138	-0.0959	0.1154	24.8438	-40.6145	13.4518
38	0.7901	2.5551	-0.4751	14.032	-10.2239	9.5476	0.0009	-0.1186	0.0767	0.5649	-0.4095	-0.4787	-0.3683	0.7556	0.4086	0.3187	0.1352	-0.1836	0.5049	-0.1651	0.2313	30.0862	-33.7609	7.2904
39	12.4794	-10.2093	0.5319	22.6573	-4.3676	8.639	-0.0021	-0.3213	0.9266	0.2813	0.1613	-0.1633	-1.2657	0.2307	-0.1592	0.2847	0.024	-0.0911	0.2271	-0.0602	0.2029	27.1928	-25.7455	-2.5649
40	4.7636	-0.619	-7.23	7.4706	-8.161	21.7625	0.6765	-0.3874	0.4913	1.4716	0.4456	0.4255	-2.792	0.076	-1.1221	0.5414	0.1004	-0.0264	0.4109	-0.142	0.6645	21.436	-26.4229	-0.1345
41	6.0838	1.7782	-2.7919	4.8437	-4.8154	10.088	0.0992	-0.0851	0.6315	0.3376	0.0024	-0.205	-0.5656	0.0843	-0.1016	0.1519	-0.0004	-0.0522	0.2262	-0.026	0.3105	48.0508	-56.0574	4.6258
42	6.4028	3.2006	1.3508	7.2933	-0.2684	1.846	-0.2375	-0.0955	-0.8982	-0.0787	-0.2212	0.0409	0.5197	0.273	0.4587	0.3134	0.0627	0.1112	0.3232	0.0734	0.4535	52.2584	-68.516	9.2701
43	27.5777	16.9935	13.3591	12.6968	5.1935	5.1728	0.5913	-0.6058	-1.4407	0.2004	-0.5441	-1.473	0.6873	-0.0266	-0.0471	0.6281	0.2811	0.4181	0.3461	0.2726	0.8944	46.4474	-77.5452	10.5984
44	4.5179	1.0167	-1.3371	5.76	-0.6229	6.3507	-0.1876	-0.2281	-0.6406	-0.0756	-0.0867	-0.2783	0.6248	-0.1886	0.2743	0.4089	0.017	0.1781	0.2065	0.096	0.5826	35.3646	-81.3534	11.7017
45	6.0958	5.2606	-4.2783	8.2862	-8.378	20.1589	-0.3683	0.7048	-0.3861	-0.6352	0.0391	-0.1999	1.1647	-0.614	0.3292	0.2505	-0.1269	0.0137	0.3062	-0.1243	0.2997	32.199	-72.5343	-0.122
46	4.4283	0.3016	-1.653	3.3958	-2.5992	1.9582	-0.2812	0.0658	-0.6288	-0.167	0.0323	-0.1038	0.2519	-0.0297	0.2489	0.315	-0.0269	0.0231	0.1627	-0.0567	0.2754	35.6711	-73.4474	6.3617
47	4.4639	-1.1982	-6.8584	13.8036	4.5995	13.5413	-0.1693	-0.6786	-0.7952	0.5455	-0.1617	-0.0311	0.514	-0.1113	0.331	0.2549	0.0429	0.0761	0.395	0.2132	0.3857	34.3273	-76.3283	20.7994
48	8.2312	4.7311	-5.0396	1.9521	-2.7456	2.7719	0.1361	-0.6151	-0.2841	0.1443	-0.3455	-0.2204	-0.1431	0.3738	0.2094	0.3374	0.0871	-0.0479	0.3135	-0.0013	0.2084	40.1941	-65.6244	16.8847
49	8.4069	-0.7537	-2.5137	3.5308	-0.2572	4.9258	0.0647	0.2055	0.7169	0.0185	0.0104	-0.1068	-0.2875	0.0725	-0.0751	0.1421	-0.0147	-0.058	0.1797	-0.0001	0.2771	43.7627	-56.5761	2.971
50	12.0256	5.8575	-2.6035	16.323	-8.0604	4.0664	0.0285	0.0364	0.8403	-0.1887	0.1254	0.0847	-0.1101	-0.3083	-0.1539	0.1859	0.1487	0.0274	0.3463	0.1367	0.4641	38.9613	-51.0299	0.9687
51	6.5871	0.8002	-3.2787	1.0208	0.4376	4.9542	-0.1738	-0.0397	-0.1935	0.0748	-0.0122	-0.1642	0.0606	0.0827	0.186	0.1268	0.0099	-0.0257	0.1506	-0.0284	0.1983	43.0512	-66.0117	6.6959
52	9.4733	4.3558	1.7271	12.927	1.6191	9.7416	-0.1572	-1.6021	-0.3815	1.0882	-0.3002	-0.3729	0.4078	0.4775	0.4574	0.2576	0.078	-0.0181	0.3996	0.126	0.305	43.7437	-71.8451	19.1104
53	5.6702	1.0553	-2.2441	0.2026	0.6303	0.6701	-0.4992	0.2605	-0.3962	-0.0017	0.2099	-0.0022	0.3704	0.0848	0.2892	0.3654	0.0345	0.0477	0.1829	-0.033	0.262	39.5686	-69.9117	2.5034
54	6.7649	-0.3364	3.5284	8.891	-1.2277	-1.6417	0.3978	1.596	-0.5702	-1.4055	-0.1785	-0.1323	0.1425	0.4761	-0.2193	0.4731	-0.0701	-0.0172	0.8158	-0.1274	0.3258	36.4943	-64.8238	-7.2509
55	7.8281	5.27	-1.646	2.9313	0.1723	13.1038	-0.1723	0.4828	0.5346	-0.139	0.0784	0.4321	-0.2417	-0.8209	0.0939	0.1489	0.0287	-0.0532	0.3343	-0.0243	0.3215	30.993	-60.4545	2.0504
56	2.7191	0.0119	0.3022	0.6886	0.9624	1.2198	-0.1131	-0.2545	-0.1475	0.2555	-0.0244	0.12	0.247	-0.1254	0.1375	0.2156	0.0248	-0.0016	0.2616	-0.0103	0.216	31.3435	-66.3003	9.8134
57	7.853	3.6627	-1.9311	3.0938	-1.1442	1.4882	-0.1103	-0.764	-0.382	0.155	-0.0395	0.0863	0.0633	-0.0369	0.1498	0.248	0.0487	0.0601	0.2772	0.0342	0.2349	29.9802	-71.0456	18.8342
58	7.0743	3.2803	-2.986	20.2045	-6.2604	4.546	0.2505	-0.9461	0.2963	1.3019	-0.2869	-0.6433	-0.7052	0.4754	0.0364	0.2181	0.0079	-0.0672	0.2598	-0.0812	0.2231	40.29	-58.3317	15.7458
59	19.4391	-2.1272	2.6303	14.5505	-5.9518	14.8678	0.172	-0.4869	1.1692	0.8546	-0.0336	0.4999	-1.0726	-0.1452	-0.1384	0.1484	0.0395	-0.0028	0.1312	-0.0673	0.2904	38.6087	-53.4827	9.7464
60	9.0778	0.057	10.7746	-1.3612	2.2849	24.3308	0.311	-2.4265	-0.3322	0.065	-0.1976	0.3286	-0.8074	-1.431	-0.1134	1.1264	-0.1796	0.4203	0.7519	-0.2125	1.0626	29.543	-56.1278	13.6384
61	4.4573	3.8097	-1.0158	13.6031	11.9409	8.3746	0.1698	0.2188	-0.1547	0.2546	-1.3584	1.2286	0.0686	-1.337	1.1886	0.393	-0.0037	0.2059	0.3585	-0.0245	0.8943	-2.6986	-66.9626	19.2166
62	7.6136	2.2403	-0.2071	13.4135	-5.8427	3.2898	-0.2779	0.1585	-0.8459	0.2988	0.3804	1.2527	0.0771	-0.6924	-0.1025	0.1947	-0.1647	0.1296	0.4172	-0.1153	0.8268	0.3788	-78.4088	12.9012
63	20.9867	-4.9361	-1.0571	4.239	-2.2742	3.9946	-0.4227	0.3442	-1.2952	0.2414	0.0908	0.805	0.9675	-0.3315	0.332	0.4475	-0.1458	0.1954	0.1414	-0.0757	0.7054	9.3668	-85.2499	13.9868
64	1.1341	-1.3429	-1.9944	14.4202	13.2849	12.2515	-0.3574	-0.4695	-0.6842	0.6969	0.2437	-0.112	0.6043	0.3898	0.1136	0.4138	0.1273	0.1649	0.2884	0.0917	0.5601	21.7772	-80.5397	17.1213
65	7.1044	-4.4637	-6.3625	2.9759	0.6707	10.6629	-0.6314	-0.9074	-0.3716	0.5155	0.5105	0.2169	0.32	0.7258	0.1208	0.5678	0.0162	-0.0045	0.1896	0.0825	0.3997	16.5692	-75.088	22.3748
66	2.5201	-0.4293	-1.251	7.2095	-5.7441	12.2387	-0.1994	0.3187	-0.7178	-0.0864	0.162	-0.4288	0.4935	0.5634	0.0375	0.2429	-0.0691	0.1331	0.2675	-0.1184	0.5221	21.0598	-81.3391	7.6572
67	6.5662	7.3239	-3.6805	1.9113	-3.991	6.8217	-0.4431	0.7029	-0.3896	-0.3793	0.4087	-0.2954	-0.184	-0.4358	0.0344	0.416	0.0167	-0.0578	0.4671	-0.2127	0.4736	14.4296	-75.9778	1.7573
68	6.4462	-2.4924	-2.4613	6.1978	1.2249	7.1058	-0.3535	0.4435	-0.7444	0.0088	0.0052	0.5519	0.3488	-0.2399	0.3483	0.2027	-0.0871	0.0918	0.2257	-0.0447	0.4526	5.2709	-71.0201	14.1582
69	7.0695	0.7534	-0.0198	13.7154	5.6143	0.922	-0.3538	-0.0801	0.0961	0.282	0.1414	1.0132	-0.0244	-0.0492	0.2124	0.4278	0.1325	0.2134	0.336	0.0834	0.5706	1.8606	-58.9512	21.8666
70	2.7324	-6.5823	-1.9808	12.2696	3.5995	5.3684	-0.3025	-0.0671	-0.2041	0.571	0.0662	0.415	-0.0272	-0.1305	0.2363	0.2705	-0.023	0.1592	0.2463	-0.0189	0.4736	6.1582	-63.8483	22.2782
71	5.717	5.8497	-2.5259	0.9954	-4.0407	5.9493	-0.3172	0.0101	-0.4979	-0.0334	0.0725	-0.2977	-0.3254	-0.2239	0.2447	0.3637	-0.0934	0.2443	0.1654	-0.0429	0.6742	7.8764	-75.7339	16.518
72	10.0432	-1.1034	12.3247	0.5588	-13.5916	39.255	0.1264	1.5272	-0.1303	-0.6171	-0.0019	0.5646	0.7742	-0.9384	-0.1245	0.5429	0.1971	-0.2159	0.8045	-0.5609	0.8986	8.5596	-79.4809	3.6098
73	6.8842	-0.1669	-1.8797	6.2532	1.987	0.3803	-0.4093	-0.6713	-0.6076	1.1391	0.2688	0.2766	0.5297	0.3273	0.1405	0.5122	0.0252	0.0952	0.1976	0.0464	0.4977	12.0115	-77.6799	19.6256
74	7.9053	2.9014	-0.0836	3.9495	4.9426	4.5878	-0.1122	-1.1805	-0.2803	1.2479	0.185	-0.4018	1.4232	0.8369	-0.0728	0.7802	0.0114	-0.0577	0.7066	0.1509	0.4974	12.8728	-68.1699	29.7398
75	12.3266	0.1446	0.3323	1.7078	-2.337	10.767	-0.2439	-0.6395	0.4417	0.4023	0.1879	0.0926	-0.4303	0.2057	0.056	0.2586	0.0001	0.0494	0.1372	-0.0073	0.2548	15.6036	-63.9632	20.9902
76	3.2256	-0.5774	-2.2937	0.1613	0.7942	0.9543	-0.3304	0.1383	-0.434	-0.0611	0.1407	0.0447	0.124	0.0324	0.1897	0.2379	-0.0542	0.0469	0.2272	-0.0867	0.3065	18.53	-69.8496	13.2648
77	8.4625	0.5786	2.8406	1.8259	-1.5575	3.5492	-0.1904	0.7968	-0.5344	-0.4657	0.18	-0.3181	-0.068	0.0493	0.0103	0.3523	-0.1225	0.1113	0.2471	-0.1106	0.4062	23.715	-74.1613	5.1716
78	7.3022	-5.7761	-5.3879	4.8108	4.6146	4.9845	0.5284	0.871	-0.6714	-0.8782	-0.5715	0.5408	-0.7016	-0.5712	0.0432	0.4121	-0.0628	-0.0582	0.3211	-0.0616	0.4052	10.3273	-68.6662	5.6832
79	12.3278	0.2853	-2.1895	17.3151	7.4618	12.7503	0.2438	0.9115	0.895	-0.5941	-0.2491	0.2389	-0.6978	-0.5442	0.0053	0.1788	-0.0211	0.0343	0.1923	0.0194	0.3371	6.0333	-61.6154	12.8369
80	0.3131	-0.4995	7.2865	7.2263	0.0243	18.3179	-0.1201	0.4539	0.0098	-0.8379	-0.5296	-0.2716	-0.3528	0.6967	0.6497	0.675	0.105	0.1359	0.596	0.1138	0.6132	14.6398	-59.5316	8.5312

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	80 - 84
2	X-RAY DIFFRACTION	2	A	85 - 91
3	X-RAY DIFFRACTION	3	A	92 - 96
4	X-RAY DIFFRACTION	4	A	97 - 100
5	X-RAY DIFFRACTION	5	A	101 - 105
6	X-RAY DIFFRACTION	6	A	106 - 113
7	X-RAY DIFFRACTION	7	A	114 - 119
8	X-RAY DIFFRACTION	8	A	120 - 124
9	X-RAY DIFFRACTION	9	A	125 - 130
10	X-RAY DIFFRACTION	10	A	131 - 135
11	X-RAY DIFFRACTION	11	A	136 - 142
12	X-RAY DIFFRACTION	12	A	143 - 147
13	X-RAY DIFFRACTION	13	A	148 - 155
14	X-RAY DIFFRACTION	14	A	156 - 164
15	X-RAY DIFFRACTION	15	A	165 - 171
16	X-RAY DIFFRACTION	16	A	172 - 178
17	X-RAY DIFFRACTION	17	A	179 - 183
18	X-RAY DIFFRACTION	18	A	184 - 188
19	X-RAY DIFFRACTION	19	A	189 - 194
20	X-RAY DIFFRACTION	20	A	195 - 199
21	X-RAY DIFFRACTION	21	B	80 - 85
22	X-RAY DIFFRACTION	22	B	86 - 91
23	X-RAY DIFFRACTION	23	B	92 - 96
24	X-RAY DIFFRACTION	24	B	97 - 100
25	X-RAY DIFFRACTION	25	B	101 - 105
26	X-RAY DIFFRACTION	26	B	106 - 113
27	X-RAY DIFFRACTION	27	B	114 - 119
28	X-RAY DIFFRACTION	28	B	120 - 127
29	X-RAY DIFFRACTION	29	B	128 - 133
30	X-RAY DIFFRACTION	30	B	134 - 138
31	X-RAY DIFFRACTION	31	B	139 - 143
32	X-RAY DIFFRACTION	32	B	144 - 148
33	X-RAY DIFFRACTION	33	B	149 - 159
34	X-RAY DIFFRACTION	34	B	160 - 166
35	X-RAY DIFFRACTION	35	B	167 - 171
36	X-RAY DIFFRACTION	36	B	172 - 178
37	X-RAY DIFFRACTION	37	B	179 - 184
38	X-RAY DIFFRACTION	38	B	185 - 189
39	X-RAY DIFFRACTION	39	B	190 - 195
40	X-RAY DIFFRACTION	40	B	196 - 200
41	X-RAY DIFFRACTION	41	C	81 - 88
42	X-RAY DIFFRACTION	42	C	89 - 94
43	X-RAY DIFFRACTION	43	C	95 - 98
44	X-RAY DIFFRACTION	44	C	99 - 103
45	X-RAY DIFFRACTION	45	C	104 - 109
46	X-RAY DIFFRACTION	46	C	110 - 115
47	X-RAY DIFFRACTION	47	C	116 - 121
48	X-RAY DIFFRACTION	48	C	122 - 126
49	X-RAY DIFFRACTION	49	C	127 - 132
50	X-RAY DIFFRACTION	50	C	133 - 137
51	X-RAY DIFFRACTION	51	C	138 - 145
52	X-RAY DIFFRACTION	52	C	146 - 152
53	X-RAY DIFFRACTION	53	C	153 - 158
54	X-RAY DIFFRACTION	54	C	159 - 166
55	X-RAY DIFFRACTION	55	C	167 - 171
56	X-RAY DIFFRACTION	56	C	172 - 178
57	X-RAY DIFFRACTION	57	C	179 - 187
58	X-RAY DIFFRACTION	58	C	188 - 192
59	X-RAY DIFFRACTION	59	C	193 - 197
60	X-RAY DIFFRACTION	60	C	198 - 202
61	X-RAY DIFFRACTION	61	D	82 - 86
62	X-RAY DIFFRACTION	62	D	87 - 92
63	X-RAY DIFFRACTION	63	D	93 - 99
64	X-RAY DIFFRACTION	64	D	100 - 107
65	X-RAY DIFFRACTION	65	D	108 - 113
66	X-RAY DIFFRACTION	66	D	114 - 119
67	X-RAY DIFFRACTION	67	D	120 - 124
68	X-RAY DIFFRACTION	68	D	125 - 129
69	X-RAY DIFFRACTION	69	D	130 - 134
70	X-RAY DIFFRACTION	70	D	135 - 139
71	X-RAY DIFFRACTION	71	D	140 - 144
72	X-RAY DIFFRACTION	72	D	145 - 149
73	X-RAY DIFFRACTION	73	D	150 - 160
74	X-RAY DIFFRACTION	74	D	161 - 166
75	X-RAY DIFFRACTION	75	D	167 - 171
76	X-RAY DIFFRACTION	76	D	172 - 179
77	X-RAY DIFFRACTION	77	D	180 - 184
78	X-RAY DIFFRACTION	78	D	185 - 192
79	X-RAY DIFFRACTION	79	D	193 - 197
80	X-RAY DIFFRACTION	80	D	198 - 202

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