PDB-5c31: Constitutively active Sin recombinase catalytic domain reveals tw...

ID or keywords:

Entry

Database: PDB / ID: 5c31

Title

Constitutively active Sin recombinase catalytic domain reveals two rotational intermediates

Components

Sin, putative plasmid resolvase dimer

Keywords

DNA BINDING PROTEIN / Serine recombinase / Site specific recombinase / Conformational flexibility

Function / homology

Function and homology information

transposition / DNA strand exchange activity / DNA integration /

Biological species

Staphylococcus aureus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.1 Å

Authors

Trejo, C.S. / Rice, P.A.

Funding support

United States, 3items

Organization	Grant number	Country
National Institutes of Health/National Institute of Biomedical Imaging and Bioengineering (NIH/NIBIB)	T32EB009412	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	R01-GM086826	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	R01-GM078450	United States

Citation

Journal: Nucleic Acids Res. / Year: 2018
Title: Snapshots of a molecular swivel in action
Authors: Trejo, C.S. / Rock, R.S. / Star, W.M. / Boocock, M.R. / Rice, P.A.

History

Deposition	Jun 16, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 21, 2016	Provider: repository / Type: Initial release
Revision 1.1	Sep 6, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Jan 17, 2018	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.title / _citation.year
Revision 1.3	Dec 11, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Sep 27, 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
Revision 1.5	Nov 15, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	5c31.cif.gz	667.9 KB	Display	PDBx/mmCIF format
PDB format	pdb5c31.ent.gz	571.6 KB	Display	PDB format
PDBx/mmJSON format	5c31.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/c3/5c31 ftp://data.pdbj.org/pub/pdb/validation_reports/c3/5c31	HTTPS FTP

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Related structure data

Related structure data	5c32SC 5c34C 5c35C 2r0q 3pkz S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3pkz-3 5c32-d 3pkz-1 5c35-1 3pkz-2 6ya0-1 2cay-1 5wkj-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) 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

5c32SC

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Sin, putative plasmid resolvase dimer

B: Sin, putative plasmid resolvase dimer

C: Sin, putative plasmid resolvase dimer

D: Sin, putative plasmid resolvase dimer

E: Sin, putative plasmid resolvase dimer

F: Sin, putative plasmid resolvase dimer

G: Sin, putative plasmid resolvase dimer

H: Sin, putative plasmid resolvase dimer

I: Sin, putative plasmid resolvase dimer

J: Sin, putative plasmid resolvase dimer

K: Sin, putative plasmid resolvase dimer

L: Sin, putative plasmid resolvase dimer

hetero molecules

184 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Sin, putative plasmid resolvase dimer

B: Sin, putative plasmid resolvase dimer

C: Sin, putative plasmid resolvase dimer

D: Sin, putative plasmid resolvase dimer

hetero molecules

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

2

E: Sin, putative plasmid resolvase dimer

F: Sin, putative plasmid resolvase dimer

G: Sin, putative plasmid resolvase dimer

H: Sin, putative plasmid resolvase dimer

hetero molecules

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

3

I: Sin, putative plasmid resolvase dimer

J: Sin, putative plasmid resolvase dimer

K: Sin, putative plasmid resolvase dimer

L: Sin, putative plasmid resolvase dimer

hetero molecules

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

Unit cell

Length a, b, c (Å)	65.589, 152.719, 193.753
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Sin, putative plasmid resolvase dimer Mass: 15151.384 Da / Num. of mol.: 12 / Fragment: UNP residues 1-128 / Mutation: R54E, I113V Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: Sin / Production host: Escherichia coli (E. coli) / References: UniProt: P20384
#2: Chemical	... ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: SO₄
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 40 / 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: 2.67 Å³/Da / Density % sol: 53.91 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 200mM HEPES, pH 7.0, 1.35M (NH4)2SO4, 5% PEG 200, 1mM DTT, 5% propylene glycol

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Data collection

Diffraction

Mean temperature: 77 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 23-ID-B / Wavelength: 0.97945 Å

Detector

Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jul 20, 2014

Radiation

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

Radiation wavelength

Wavelength: 0.97945 Å / Relative weight: 1

Reflection

Resolution: 3.1→50 Å / Num. obs: 38364 / % possible obs: 99.1 % / Redundancy: 7 % / B_iso Wilson estimate: 82.76 Å² / R_merge(I) obs: 0.204 / R_pim(I) all: 0.102 / R_rim(I) all: 0.216 / Χ²: 1.906 / Net I/av σ(I): 11.12 / Net I/σ(I): 11.8 / Num. measured all: 270396

Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique all	CC_1/2	R_pim(I) all	Χ²	% possible all	R_rim(I) all
3.1-3.15	5.7	0	1	1542	0.252	0.978	0.975	81.6
3.08-3.14	6.7			1915	0.311	0.909	0.997	99.4
3.14-3.2	7			1895	0.36	0.751	1.043	99.9
3.2-3.26	7			1892	0.466	0.649	1.083	99.9
3.26-3.33	7.1			1903	0.626	0.512	1.128	99.9
3.33-3.41	7.1	0.966		1915	0.703	0.386	1.169	100
3.41-3.5	7.2	0.758		1893	0.801	0.302	1.219	100	0.817
3.5-3.59	7.2	0.648		1914	0.843	0.258	1.252	100	0.698
3.59-3.7	7	0.547		1920	0.866	0.221	1.726	99.9	0.591
3.7-3.82	7.2	0.47		1914	0.918	0.187	1.387	100	0.506
3.82-3.95	7.3	0.349		1914	0.953	0.138	1.427	100	0.376
3.95-4.11	7.3	0.321		1953	0.956	0.127	1.593	100	0.345
4.11-4.3	7.3	0.277		1900	0.964	0.109	1.66	100	0.298
4.3-4.53	7.3	0.228		1934	0.973	0.09	1.796	100	0.245
4.53-4.81	7.3	0.183		1940	0.983	0.073	1.982	99.9	0.197
4.81-5.18	7.2	0.176		1951	0.984	0.07	1.935	100	0.19
5.18-5.7	7.2	0.186		1955	0.981	0.074	1.941	100	0.201
5.7-6.52	7.2	0.207		1987	0.979	0.083	2.15	100	0.223
6.52-8.21	7	0.135		2006	0.992	0.054	3.572	100	0.145
8.21-50	6.5	0.082		2121	0.996	0.034	7.564	100	0.089

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
HKL-2000		data scaling
PHENIX	(phenix.refine: dev_1839)	refinement
PDB_EXTRACT	3.15	data extraction
HKL-2000		data reduction
PHENIX	(phenix.refine: dev_1839)	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 5C32

5c32

Resolution: 3.1→49.754 Å / SU ML: 0.49 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 29.49 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2863	3548	5.21 %
R_work	0.2273	64548	-
obs	0.2304	38364	99.86 %

Solvent computation

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

Displacement parameters

B_iso max: 312.22 Å² / B_iso mean: 94.4994 Å² / B_iso min: 33.41 Å²

Refinement step

Cycle: final / Resolution: 3.1→49.754 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12152	0	105	40	12297
B_iso mean	-	-	134.55	64.62	-
Num. residues	-	-	-	-	1501

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.001	12376
X-RAY DIFFRACTION	f_angle_d	0.354	16611
X-RAY DIFFRACTION	f_chiral_restr	0.016	1896
X-RAY DIFFRACTION	f_plane_restr	0.001	2129
X-RAY DIFFRACTION	f_dihedral_angle_d	9.224	4867

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 25

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
3.1-3.1425	0.32	139	0.351	2572	2711	99
3.1425-3.1874	0.4383	137	0.3438	2543	2680	100
3.1874-3.2349	0.3494	143	0.3464	2570	2713	100
3.2349-3.2855	0.432	148	0.3574	2636	2784	100
3.2855-3.3393	0.39	136	0.3249	2523	2659	100
3.3393-3.3969	0.331	142	0.312	2602	2744	100
3.3969-3.4586	0.3336	143	0.3024	2625	2768	100
3.4586-3.5252	0.3559	139	0.2955	2531	2670	100
3.5252-3.5971	0.3252	144	0.2744	2622	2766	100
3.5971-3.6753	0.394	140	0.2992	2563	2703	100
3.6753-3.7607	0.2946	142	0.2803	2551	2693	100
3.7607-3.8548	0.2796	148	0.2331	2634	2782	100
3.8548-3.9589	0.3179	139	0.238	2556	2695	100
3.9589-4.0754	0.2814	144	0.234	2597	2741	100
4.0754-4.2069	0.2556	146	0.213	2562	2708	100
4.2069-4.3571	0.2774	142	0.2023	2621	2763	100
4.3571-4.5315	0.2497	143	0.1946	2545	2688	100
4.5315-4.7376	0.247	146	0.1812	2623	2769	100
4.7376-4.9871	0.2626	138	0.1924	2568	2706	100
4.9871-5.2993	0.2921	140	0.1911	2571	2711	100
5.2993-5.7079	0.2278	140	0.2059	2593	2733	100
5.7079-6.2813	0.296	138	0.2295	2577	2715	100
6.2813-7.1879	0.2885	147	0.2253	2603	2750	100
7.1879-9.047	0.2298	139	0.1832	2585	2724	100
9.047-49.7608	0.2457	145	0.1694	2575	2720	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	4.7313	-5.4376	1.4669	8.6845	2.3417	9.4835	0.4076	1.7224	-0.8264	-0.1293	-1.0892	1.0385	0.8479	0.1062	0.5608	0.8871	0.1191	-0.1611	0.8374	-0.2263	0.8974	16.5442	-67.6778	-66.9293
2	5.0393	5.0672	-4.6506	5.6722	-3.8073	5.4626	-0.1791	-1.6209	3.7458	-0.1618	0.5784	2.0637	-0.1862	-1.0199	-0.449	1.1121	-0.0585	-0.4626	1.4139	-0.4215	1.9616	15.0705	-52.5241	-72.3203
3	6.2359	1.9526	3.4714	7.0708	1.5231	7.8028	0.5546	0.481	-0.2499	0.7916	-0.6082	1.2184	0.4179	-0.2069	0.0038	0.7314	0.0228	0.171	0.6345	-0.0768	0.8182	12.4383	-57.2723	-59.2461
4	4.3855	1.6833	2.2085	4.8093	5.0117	5.0953	-0.1678	-1.2149	-2.4072	2.3878	0.5655	1.2653	3.2562	0.7346	1.45	1.4651	0.2433	0.3355	1.0274	0.1736	1.1034	24.6708	-63.4501	-45.233
5	8.0898	-0.8982	-4.8085	5.634	2.7662	8.2596	-0.1431	0.6916	-0.3413	-0.4151	-0.5089	0.1859	-0.8147	-0.7677	0.4996	0.7342	0.1813	-0.1051	0.7215	-0.0098	0.7073	24.5679	-52.1199	-53.6418
6	6.65	3.2023	-2.8329	9.1833	-2.5691	1.9117	-0.2135	-0.4922	-0.369	0.2792	0.8461	-0.2007	0.0096	-1.9683	-0.5626	0.4588	0.1089	0.1627	0.6114	0.0001	0.5103	7.3758	-30.7784	-37.9723
7	9.5392	5.1777	-7.4548	3.2229	-2.6223	9.1343	0.054	-0.7775	-0.1794	-0.7711	-0.4512	-0.0494	-0.5807	0.721	0.1543	0.6922	-0.0262	0.0278	0.5331	-0.0049	0.4468	12.2471	-23.9697	-39.5273
8	6.6993	-1.7064	-2.1343	8.3888	4.2262	5.1631	-0.0165	0.3878	0.3488	0.0607	-0.017	1.2978	0.551	-0.7669	-0.0961	0.5283	-0.0828	0.0842	0.5097	-0.0339	0.6998	4.0755	-34.8302	-45.7236
9	5.8686	5.1782	-0.3092	7.3235	-3.8984	4.3921	0.4909	-0.0114	-1.0963	0.8517	-0.8935	-0.2088	0.6762	0.2473	0.4688	0.6014	0.2438	0.0966	0.4962	-0.0147	0.6102	13.2414	-38.2844	-38.9953
10	9.1267	-1.7243	3.6498	2.4276	1.3559	4.8491	0.6191	0.9203	-0.1231	-0.8172	0.1769	0.532	0.2719	0.2242	-0.671	0.6899	0.1085	0.0835	0.4995	-0.0039	0.6808	11.5378	-40.8002	-50.8489
11	2.6883	-1.9822	-4.226	0.9357	2.6303	8.1919	0.327	-0.4285	-0.207	-1.196	-0.5809	0.1351	-1.4188	2.113	0.8756	0.923	0.0902	-0.047	0.534	0.1423	0.7008	24.1509	-31.784	-51.2991
12	9.4637	-1.9108	-0.511	6.4827	3.0649	5.0027	-0.3326	-0.1601	-0.4353	0.7977	0.1988	-0.0142	0.3597	-0.0609	0.0162	0.5549	0.0968	0.0205	0.5742	0.0554	0.4685	21.6382	-43.3302	-45.5223
13	3.8874	-1.9687	3.661	3.4161	-0.7278	4.546	-0.5172	-0.8307	0.2585	1.5823	1.7426	-0.7941	1.7536	0.7529	-1.1256	1.0914	0.2241	-0.1845	0.869	0.1581	0.8126	42.4789	-54.4853	-27.0964
14	5.0774	4.7821	-0.1341	1.9964	5.741	5.8944	1.8815	0.1621	0.154	1.445	-2.1988	1.2753	0.8367	-1.5214	0.416	1.312	0.139	-0.2297	1.0239	0.0494	0.6185	32.835	-55.4063	-21.2734
15	5.6028	2.4056	0.8712	7.8582	3.9229	8.3711	-0.0284	0.208	-0.4228	1.2601	0.4006	-1.9331	0.8673	0.3448	-0.7698	1.2803	0.0036	-0.3426	0.6435	0.0254	0.8469	42.4922	-56.1486	-24.3257
16	4.8599	-5.8842	-5.2108	9.154	7.0004	9.2782	1.1054	-0.133	0.5643	-0.5433	-0.5331	-1.4437	-0.6125	0.2558	-0.4578	0.9209	-0.0258	-0.2122	0.7348	0.0179	0.9843	45.0756	-44.1216	-26.8911
17	4.4733	2.2683	-3.9055	4.7077	-0.943	4.9937	1.0955	1.9723	-1.372	-1.5397	-1.6268	-1.1011	0.8109	1.9801	0.5833	1.2525	0.364	0.1046	1.4384	0.0621	0.8056	47.6311	-57.374	-34.8494
18	9.7145	-2.1402	0.0195	6.9422	-2.2983	8.4873	-0.3079	0.5307	0.3197	0.1673	0.6555	-0.6964	0.7637	0.2797	-0.3454	0.7715	0.1653	-0.2004	0.5939	-0.063	0.6344	40.8141	-48.6591	-36.5675
19	6.5441	2.7315	2.1297	4.2697	3.3933	9.2729	1.4286	-0.1379	-1.312	0.8034	-0.6929	0.0614	0.541	0.1843	-1.2713	1.0256	0.1753	0.0112	0.9751	-0.016	0.8744	32.9525	-60.6526	-44.9087
20	7.924	1.1899	3.3654	3.6613	1.8212	9.8256	-0.0222	-0.2489	-0.0521	0.7031	0.5164	-0.0718	-0.4381	0.7914	-0.3614	0.8988	0.1468	-0.0617	0.6494	0.0198	0.5794	32.1655	-47.8305	-42.7138
21	4.8279	-3.8192	0.8167	5.8344	-0.3326	0.3582	0.9919	0.9043	2.14	-0.7589	-0.2353	-3.799	-0.7288	2.821	-4.8964	0.5351	-0.3858	0.626	2.7625	-0.1413	1.2871	52.009	-34.62	-60.9414
22	7.3546	3.9315	2.9961	2.0996	1.5747	1.2191	2.7829	0.426	0.1151	1.3668	-0.5903	-0.2483	-0.4096	0.839	-0.88	2.9168	1.2631	0.0318	3.7264	-0.5005	1.1925	50.708	-43.5761	-74.9506
23	2.5734	-0.15	1.3018	8.4292	2.5334	1.8378	0.8752	-0.9937	-0.8949	-0.9006	-1.5204	-0.7174	-0.7574	0.0756	0.4283	1.2535	0.1202	0.2885	2.0994	0.6351	1.0621	48.2002	-32.15	-70.1514
24	2.6476	-1.7905	-0.5692	9.016	-0.061	0.4795	-0.1248	0.0727	-0.134	1.8289	0.0488	-0.6162	0.5081	0.035	0.0752	1.2571	0.0713	0.0216	2.0678	0.3175	1.0733	54.0297	-40.7346	-61.5354
25	5.2331	2.8929	1.519	9.9053	0.7507	5.5287	-0.2791	-0.1431	0.3016	0.2674	-0.2427	-0.7223	0.0597	0.857	0.3584	0.6879	0.0513	0.123	1.2179	0.1324	1.0914	50.9752	-37.6734	-56.3921
26	7.9378	0.0332	1.0311	6.0972	-3.2943	6.9727	-0.0095	-0.0238	0.3498	0.628	-0.0244	-0.174	-0.6773	0.9424	0.1004	0.7039	0.0478	-0.0065	0.7904	0.0354	0.5647	41.8695	-36.9072	-51.7233
27	4.6	-0.844	-0.7991	7.8735	-0.4517	8.0275	-0.3669	0.6703	-0.7652	-1.0131	0.1893	0.0015	0.0018	0.4578	-0.0515	0.6769	0.0588	0.0947	0.8392	-0.0062	0.576	35.9085	-43.3905	-53.1054
28	8.159	-0.4361	-3.8793	6.5564	-0.2915	3.2793	-0.6923	0.1053	0.6197	0.5516	1.4458	0.4739	0.231	-0.8328	-0.5939	1.6584	-0.0433	-0.2572	1.1717	0.2718	2.0651	-0.3444	10.8337	-66.7693
29	2.326	3.1903	0.523	4.0999	1.5031	4.5824	-0.9292	1.2272	2.4059	0.0146	-0.9451	1.283	0.2252	0.3534	0.5987	1.0122	0.1121	-0.576	1.6547	0.6407	3.2794	-3.1187	0.4284	-67.0176
30	3.7838	0.4983	1.8479	6.1259	2.3	6.4032	-0.721	1.7213	2.4549	-0.5949	-0.1285	0.7575	-0.3624	0.2677	-1.0609	0.9779	-0.1121	-0.5777	1.3085	0.8753	2.0746	9.0161	-5.217	-72.3337
31	4.9336	4.3456	-4.1534	4.3032	-2.6788	7.7508	-2.2912	1.9132	-3.448	0.2189	-0.4879	-0.1322	1.8481	-1.8227	2.6126	1.1848	-0.2618	0.3653	1.5398	-0.1083	1.7229	1.0732	-33.5045	-75.9949
32	6.4571	-2.3845	3.5816	5.6721	1.6481	3.6926	0.1901	0.1795	0.3823	-1.6024	0.3569	-0.8915	0.0482	0.7018	-0.9308	1.4648	-0.3983	0.1092	1.6	-0.002	1.2951	6.5498	-38.6128	-80.4833
33	1.1388	0.21	-3.2587	0.0364	-0.5694	9.1032	-0.743	-0.5356	-0.7574	1.0216	-0.027	1.5677	1.8816	-1.683	1.2496	1.1436	-0.1489	0.3789	2.2542	0.9538	3.4108	2.2538	-25.1012	-89.1601
34	3.0076	2.6964	2.8084	7.0417	0.8974	4.0132	-0.3759	0.9189	0.6583	-0.3242	0.3663	0.8517	0.6668	-0.0169	-0.05	0.8446	-0.1269	-0.1386	1.2406	0.2882	0.9362	6.8194	-23.2417	-72.4602
35	9.0962	0.1509	-2.3955	8.7224	-2.0855	7.8836	-0.4834	1.1804	-0.5387	-1.1716	-0.2799	-0.541	0.6832	0.2113	0.7413	0.8801	0.0072	0.1304	1.224	0.1454	0.845	39.731	-8.8434	-90.173
36	4.6275	-5.8157	1.6096	7.2499	-1.6516	2.1536	-1.0422	-1.8333	-0.7968	2.5608	0.7286	-0.3924	-0.3114	0.3252	0.4332	0.9725	0.0489	-0.0459	1.2727	0.2928	0.936	44.1682	-4.3674	-86.0374
37	6.0203	4.802	-5.0861	4.5406	-4.3872	6.2002	-0.7825	0.1479	0.0238	0.2665	0.2234	-1.1664	1.1374	0.9995	0.8284	0.957	0.1506	-0.201	1.2052	0.1971	1.1427	44.7004	-15.8167	-78.7897
38	4.1687	-0.6474	-2.3062	8.7829	-4.9504	5.5158	-0.1789	-0.1282	0.755	0.4449	-0.3764	-0.6759	-0.0409	0.465	0.605	0.6864	-0.1456	-0.0875	1.1026	0.052	0.7354	37.3217	-7.119	-75.0724
39	6.9145	0.9985	-3.6608	2.9791	0.2279	3.0202	0.6283	0.7884	2.8616	0.436	1.3474	0.8272	0.5244	-0.4446	-1.5086	1.1388	-0.2099	-0.4207	1.0422	0.4682	1.7575	25.4644	1.0169	-78.8374
40	2.4157	-0.4666	1.5742	7.2754	-0.4813	6.0633	-0.3469	0.1541	0.2048	-0.6595	0.1691	0.8321	0.0249	-0.1286	0.0986	0.6813	-0.1783	0.078	1.0153	0.2562	0.7018	25.2981	-10.323	-73.532
41	3.5055	-4.8075	-0.6539	7.6424	-0.7126	8.2935	-0.9563	-1.7902	0.5092	1.4622	1.0193	-1.5184	0.7597	0.9183	0.1442	0.6178	-0.0522	-0.0059	0.8917	0.0393	0.6132	32.4099	-15.0299	-45.2079
42	2.0183	7.1692	2.0276	4.8347	-7.0008	2.0514	0.4533	2.612	1.1951	1.4234	1.2002	2.4235	-1.2919	-2.4843	-1.0677	0.8103	0.0617	-0.1121	0.6853	0.0105	1.0083	22.8646	-2.5009	-37.9331
43	2.7714	-1.6654	-0.9771	5.9803	4.5984	3.4997	-0.0211	-0.0979	-0.459	0.1862	-0.9658	1.5887	-0.1136	0.1812	0.8684	0.8025	0.0046	-0.01	0.4595	0.0765	0.6209	23.1322	-15.2962	-39.3641
44	8.0744	3.5923	-0.1986	4.6292	4.0309	8.6241	-0.3001	0.4421	-0.2876	-0.389	1.285	-0.2251	0.034	-0.5174	-0.7884	0.5588	0.0401	0.0277	0.5708	0.0734	0.5367	31.7489	-16.3661	-42.0371
45	6.1043	-3.4497	-0.0849	3.4038	1.297	6.7372	-0.0847	0.4178	1.0593	0.0549	-0.0669	-1.8683	-1.0556	0.6816	-0.0295	0.5948	-0.1767	-0.002	0.7307	0.1303	0.7277	36.2372	-4.6115	-47.3217
46	5.1658	-4.542	-4.9006	5.8435	2.1983	9.7882	-1.2645	0.4621	0.6205	0.4266	0.0433	-1.085	2.2183	1.3802	0.9382	0.7669	0.0791	0.0644	0.7395	0.1337	0.7194	35.5224	-20.1588	-51.5997
47	3.6596	-1.391	-0.9203	2.0243	-8.6219	7.7558	-0.0692	1.0793	0.94	-0.1449	-0.4549	1.9849	-2.0655	-0.3675	-1.0204	0.8492	-0.0062	-0.0848	0.4453	0.1514	0.6392	25.0006	-6.3113	-50.4707
48	4.5961	-3.8898	2.2251	3.4305	-1.8461	6.6608	-0.0074	0.206	0.1012	-0.6489	-0.0833	0.2041	-0.5633	2.4944	0.2903	0.5087	-0.2216	-0.0813	0.7219	0.1874	0.7142	33.4334	-8.9343	-59.4047
49	3.1382	1.4567	-3.1669	6.2859	-1.099	8.625	0.1399	0.0991	-2.804	-0.8075	-0.6281	0.1295	1.601	0.1637	0.2295	0.8553	0.1158	-0.0338	0.7861	0.1821	0.629	28.7574	-18.4619	-53.779
50	8.9854	-0.0025	-1.2743	9.8104	3.8682	6.1581	1.1788	-0.3551	0.8563	0.6298	0.5223	-0.1632	-1.044	0.0039	-1.3657	0.9475	-0.1706	0.0303	0.7746	0.34	1.006	20.6077	-24.0582	-59.0362
51	2.9832	-0.6636	-0.4297	3.4025	5.0692	7.2491	-0.4316	0.5242	0.7444	0.5353	0.5793	0.0445	0.4925	0.0482	-0.0384	0.7562	-0.0733	-0.0737	0.9026	0.2681	0.8592	22.1919	-10.2515	-61.7633
52	8.471	-3.5414	-6.1194	2.9725	0.615	6.8054	1.2738	0.7517	0.6992	-1.683	-0.5785	1.298	0.0082	-0.3142	-0.6611	0.7993	0.0571	-0.2558	0.7243	-0.1258	0.7516	-9.7436	-17.2579	-35.5649
53	9.0001	-4.6907	-2.4121	9.5268	3.4919	7.1525	0.2812	0.3023	-0.3849	-0.0739	-0.6501	0.4441	-0.1142	-0.8089	0.3718	0.4658	-0.0391	0.0678	0.7016	-0.0969	0.5872	-9.2799	-21.5836	-30.8834
54	3.6967	1.425	0.7565	5.0789	-1.1714	1.2043	0.0341	0.1862	-0.6882	0.1208	-0.3938	-0.1637	0.0007	0.0112	0.3181	0.7553	0.0099	0.0616	0.5423	-0.0362	0.5931	-0.2866	-17.9542	-23.3232
55	8.288	-4.2843	6.6806	7.1158	-3.693	6.0106	-0.1688	-0.6272	1.0256	-0.0433	0.0347	-0.2812	-0.1685	-0.3722	0.2807	0.5488	-0.0106	0.0877	0.5792	0.0357	0.7369	2.7011	-10.465	-20.8524
56	5.9559	-3.9336	2.8271	4.8736	1.6001	5.8037	-0.0214	1.8197	-0.1812	0.5777	-0.3677	-0.1009	0.2202	-0.0643	0.3306	0.885	-0.2198	0.2081	0.938	0.078	0.7408	2.6787	-19.2671	9.9928
57	5.0978	-1.9305	-1.3131	8.348	-3.1743	7.4107	-0.5844	-1.3957	-0.1819	0.7725	-0.2684	0.3362	0.0831	-0.4385	0.5525	0.9999	-0.184	0.0588	0.8936	-0.0764	0.6135	-0.1145	-14.0944	12.4956
58	6.8043	0.5606	-4.1635	1.8017	0.0218	3.9647	-2.3624	0.836	-0.2389	-1.1891	0.7547	0.3136	5.1651	-1.4813	1.2976	1.3668	-0.2439	0.224	0.9968	-0.0791	0.9081	4.0476	-28.5541	1.8038
59	4.0774	-1.4081	-2.7822	4.8113	3.1708	7.1074	0.7908	-0.5135	-0.5885	-0.6336	-1.6381	0.7603	0.7572	-2.6009	0.0558	0.7191	-0.3282	0.2112	1.0126	0.0159	0.9023	-8.7338	-18.3414	2.8888
60	8.1673	0.8563	-3.2079	8.0855	-2.2202	9.3619	0.1126	-1.574	0.3004	0.6624	-0.3089	-1.5167	0.4642	1.1525	-0.2133	0.8628	0.0736	0.0722	0.8846	0.072	0.6653	6.3419	-17.8527	0.8238
61	4.8974	-6.4993	-4.5352	9.4837	5.9464	4.7411	0.8767	1.8161	-0.5161	0.0962	-1.7591	0.8181	-0.2422	-1.5574	0.8892	0.7435	-0.0668	-0.0796	0.8847	-0.0767	0.5965	-2.5134	-19.1836	-7.8265
62	4.368	5.022	-5.3374	5.4159	-5.4834	5.7874	0.3142	-0.6716	0.0002	0.4007	-0.9746	0.1177	-0.7261	-0.3554	0.6243	0.6339	-0.0157	-0.0548	0.9422	-0.148	0.6596	-2.702	-4.6588	-2.9881
63	7.0446	-4.9052	5.1898	6.8414	-4.7315	7.0235	0.1166	-0.7091	-0.3069	-0.3456	-0.0849	0.2168	0.5041	-0.4442	0.1676	0.5448	0.0263	0.0544	0.5807	0.0008	0.6417	5.4066	-10.2331	-9.2346
64	5.7786	3.4596	1.1978	3.4377	0.3137	9.1965	1.7164	-0.6104	-0.0666	-0.5885	-0.8422	-0.9606	0.8968	1.7222	-0.7313	1.9375	0.1744	0.536	0.6018	-0.3289	1.2995	13.4643	16.1794	-3.5596
65	6.0044	0.6488	2.6772	3.9451	0.8845	5.9229	3.115	2.7872	-3.0843	-2.2974	-0.8654	0.9118	-1.0742	-3.7662	-0.7888	1.1037	0.71	0.0915	2.6426	-0.5465	1.8877	-0.9397	20.2679	-12.5533
66	3.8686	4.3936	3.2375	7.3507	0.0793	8.4013	-0.1291	-1.3544	1.967	0.9596	-0.6643	1.597	-0.9091	-1.375	0.7387	1.355	-0.0047	0.1339	1.1228	-0.3312	1.2815	6.9203	17.915	-1.0937
67	4.2327	-3.5087	5.3308	2.8614	-4.3381	6.6037	-1.0905	-0.7433	0.1825	0.9022	2.4059	-4.3208	-0.6108	-0.6382	0.5189	1.5768	-0.2434	0.0931	1.3562	-0.7326	1.924	11.8167	18.3727	-19.0622
68	6.3944	1.6273	-1.812	8.2038	-2.8479	5.1745	0.8915	-0.3911	0.4323	-0.8377	0.3129	-0.8971	-0.6891	0.2773	-1.0502	1.4987	-0.1664	0.2496	0.7731	-0.2019	0.8167	15.7746	13.4549	-7.7375
69	4.7154	2.1144	-2.5358	8.1676	0.5317	1.978	0.1445	-0.7479	0.2522	0.2829	0.1077	0.1427	-0.6707	-0.1851	-0.2276	0.6401	0.0739	0.0121	0.6989	-0.0369	0.5579	13.7803	1.1119	-8.8905
70	4.2161	-3.9938	4.3887	3.892	-4.0099	4.6239	0.9296	1.1133	-1.2711	0.682	-0.2627	1.2691	-0.6416	1.5441	-0.5694	0.6175	-0.0451	0.0801	0.7672	-0.0294	0.9317	35.7409	-6.3447	-26.0288
71	3.3862	-2.1375	2.735	1.4939	-2.0282	2.8811	2.8614	-0.2099	-1.9681	2.9041	0.2719	-3.3342	5.7935	3.0822	-2.698	1.5323	0.1266	-0.4744	1.0949	0.0142	1.4107	40.0703	-21.6964	-18.513
72	5.1376	-3.6897	5.1143	5.3402	-5.3854	6.2838	0.0921	-0.4852	-0.0497	-0.7201	0.2244	-0.4117	1.6361	0.0433	-0.5257	0.7071	0.183	0.0393	0.6721	0.1607	0.7778	36.1473	-16.8177	-29.6472
73	6.0188	2.4913	7.2534	8.3377	4.2641	9.982	-0.0605	-0.7236	1.0192	-0.2583	-0.3536	0.1354	-0.094	-0.7246	0.0785	0.4993	0.0129	0.0034	0.6365	0.0382	0.6335	37.8317	-7.9204	-28.308
74	6.6073	-0.9631	-4.887	4.8891	0.7921	3.7669	0.2333	-3.169	2.7775	1.4182	1.6322	0.6321	-1.0999	3.4487	-1.6735	1.0507	-0.183	-0.024	1.2587	-0.0445	1.2093	38.5871	-9.3655	-10.7942
75	8.8346	-0.9146	-0.3463	5.1287	-0.3633	4.2334	-0.1213	-0.4502	0.6117	0.0419	-0.0199	-0.3926	-0.6015	0.4708	-0.0578	0.5591	-0.0842	0.0406	0.6353	0.0654	0.6444	33.3252	-4.5164	-21.5573
76	5.4027	3.6836	-4.7652	3.9985	-1.1236	6.867	0.8722	-1.1364	0.2988	0.9523	-0.1104	0.5016	-0.8287	-0.256	-0.566	0.6708	-0.0615	0.0689	0.6313	0.0571	0.5099	26.6912	-1.2234	-14.9195
77	7.5662	-1.079	0.803	1.1316	2.3747	3.1635	-0.22	0.7029	-0.1327	-0.4789	0.7144	1.7462	-0.396	0.0125	-0.6065	0.7778	-0.0542	-0.0285	0.7081	0.245	1.0087	20.1899	-6.4395	-28.1081
78	7.3568	-0.9919	2.9623	7.6736	0.429	6.0027	-0.2571	-0.6425	-0.1409	0.2938	0.2377	0.2218	0.4185	0.4625	-0.0525	0.4849	-0.0108	0.1162	0.5738	0.0729	0.6506	18.3809	-9.5461	-16.6936

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID 1:33 )	A	1 - 33
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 34:43 )	A	34 - 43
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 44:90 )	A	44 - 90
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 91:102 )	A	91 - 102
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 103:126 )	A	103 - 126
6	X-RAY DIFFRACTION	6	( CHAIN B AND RESID 1:14 )	B	1 - 14
7	X-RAY DIFFRACTION	7	( CHAIN B AND RESID 15:25 )	B	15 - 25
8	X-RAY DIFFRACTION	8	( CHAIN B AND RESID 26:61 )	B	26 - 61
9	X-RAY DIFFRACTION	9	( CHAIN B AND RESID 62:70 )	B	62 - 70
10	X-RAY DIFFRACTION	10	( CHAIN B AND RESID 71:90 )	B	71 - 90
11	X-RAY DIFFRACTION	11	( CHAIN B AND RESID 91:102 )	B	91 - 102
12	X-RAY DIFFRACTION	12	( CHAIN B AND RESID 103:126 )	B	103 - 126
13	X-RAY DIFFRACTION	13	( CHAIN C AND RESID 1:8 )	C	1 - 8
14	X-RAY DIFFRACTION	14	( CHAIN C AND RESID 9:24 )	C	9 - 24
15	X-RAY DIFFRACTION	15	( CHAIN C AND RESID 25:34 )	C	25 - 34
16	X-RAY DIFFRACTION	16	( CHAIN C AND RESID 35:52 )	C	35 - 52
17	X-RAY DIFFRACTION	17	( CHAIN C AND RESID 53:61 )	C	53 - 61
18	X-RAY DIFFRACTION	18	( CHAIN C AND RESID 62:90 )	C	62 - 90
19	X-RAY DIFFRACTION	19	( CHAIN C AND RESID 91:103 )	C	91 - 103
20	X-RAY DIFFRACTION	20	( CHAIN C AND RESID 104:125 )	C	104 - 125
21	X-RAY DIFFRACTION	21	( CHAIN D AND RESID 1:8 )	D	1 - 8
22	X-RAY DIFFRACTION	22	( CHAIN D AND RESID 9:14 )	D	9 - 14
23	X-RAY DIFFRACTION	23	( CHAIN D AND RESID 15:24 )	D	15 - 24
24	X-RAY DIFFRACTION	24	( CHAIN D AND RESID 25:43 )	D	25 - 43
25	X-RAY DIFFRACTION	25	( CHAIN D AND RESID 44:70 )	D	44 - 70
26	X-RAY DIFFRACTION	26	( CHAIN D AND RESID 71:102 )	D	71 - 102
27	X-RAY DIFFRACTION	27	( CHAIN D AND RESID 103:125 )	D	103 - 125
28	X-RAY DIFFRACTION	28	( CHAIN E AND RESID 1:31 )	E	1 - 31
29	X-RAY DIFFRACTION	29	( CHAIN E AND RESID 32:70 )	E	32 - 70
30	X-RAY DIFFRACTION	30	( CHAIN E AND RESID 71:125 )	E	71 - 125
31	X-RAY DIFFRACTION	31	( CHAIN F AND RESID 1:7 )	F	1 - 7
32	X-RAY DIFFRACTION	32	( CHAIN F AND RESID 8:33 )	F	8 - 33
33	X-RAY DIFFRACTION	33	( CHAIN F AND RESID 34:43 )	F	34 - 43
34	X-RAY DIFFRACTION	34	( CHAIN F AND RESID 44:125 )	F	44 - 125
35	X-RAY DIFFRACTION	35	( CHAIN G AND RESID 1:24 )	G	1 - 24
36	X-RAY DIFFRACTION	36	( CHAIN G AND RESID 25:33 )	G	25 - 33
37	X-RAY DIFFRACTION	37	( CHAIN G AND RESID 34:52 )	G	34 - 52
38	X-RAY DIFFRACTION	38	( CHAIN G AND RESID 53:90 )	G	53 - 90
39	X-RAY DIFFRACTION	39	( CHAIN G AND RESID 91:102 )	G	91 - 102
40	X-RAY DIFFRACTION	40	( CHAIN G AND RESID 103:126 )	G	103 - 126
41	X-RAY DIFFRACTION	41	( CHAIN H AND RESID 1:7 )	H	1 - 7
42	X-RAY DIFFRACTION	42	( CHAIN H AND RESID 8:14 )	H	8 - 14
43	X-RAY DIFFRACTION	43	( CHAIN H AND RESID 15:24 )	H	15 - 24
44	X-RAY DIFFRACTION	44	( CHAIN H AND RESID 25:33 )	H	25 - 33
45	X-RAY DIFFRACTION	45	( CHAIN H AND RESID 34:52 )	H	34 - 52
46	X-RAY DIFFRACTION	46	( CHAIN H AND RESID 53:61 )	H	53 - 61
47	X-RAY DIFFRACTION	47	( CHAIN H AND RESID 62:70 )	H	62 - 70
48	X-RAY DIFFRACTION	48	( CHAIN H AND RESID 71:83 )	H	71 - 83
49	X-RAY DIFFRACTION	49	( CHAIN H AND RESID 84:93 )	H	84 - 93
50	X-RAY DIFFRACTION	50	( CHAIN H AND RESID 94:102 )	H	94 - 102
51	X-RAY DIFFRACTION	51	( CHAIN H AND RESID 103:125 )	H	103 - 125
52	X-RAY DIFFRACTION	52	( CHAIN I AND RESID 1:14 )	I	1 - 14
53	X-RAY DIFFRACTION	53	( CHAIN I AND RESID 15:61 )	I	15 - 61
54	X-RAY DIFFRACTION	54	( CHAIN I AND RESID 62:102 )	I	62 - 102
55	X-RAY DIFFRACTION	55	( CHAIN I AND RESID 103:126 )	I	103 - 126
56	X-RAY DIFFRACTION	56	( CHAIN J AND RESID 1:14 )	J	1 - 14
57	X-RAY DIFFRACTION	57	( CHAIN J AND RESID 15:33 )	J	15 - 33
58	X-RAY DIFFRACTION	58	( CHAIN J AND RESID 34:43 )	J	34 - 43
59	X-RAY DIFFRACTION	59	( CHAIN J AND RESID 44:61 )	J	44 - 61
60	X-RAY DIFFRACTION	60	( CHAIN J AND RESID 62:70 )	J	62 - 70
61	X-RAY DIFFRACTION	61	( CHAIN J AND RESID 71:83 )	J	71 - 83
62	X-RAY DIFFRACTION	62	( CHAIN J AND RESID 84:102 )	J	84 - 102
63	X-RAY DIFFRACTION	63	( CHAIN J AND RESID 103:125 )	J	103 - 125
64	X-RAY DIFFRACTION	64	( CHAIN K AND RESID 1:7 )	K	1 - 7
65	X-RAY DIFFRACTION	65	( CHAIN K AND RESID 8:14 )	K	8 - 14
66	X-RAY DIFFRACTION	66	( CHAIN K AND RESID 15:33 )	K	15 - 33
67	X-RAY DIFFRACTION	67	( CHAIN K AND RESID 34:43 )	K	34 - 43
68	X-RAY DIFFRACTION	68	( CHAIN K AND RESID 44:70 )	K	44 - 70
69	X-RAY DIFFRACTION	69	( CHAIN K AND RESID 71:126 )	K	71 - 126
70	X-RAY DIFFRACTION	70	( CHAIN L AND RESID 1:7 )	L	1 - 7
71	X-RAY DIFFRACTION	71	( CHAIN L AND RESID 8:14 )	L	8 - 14
72	X-RAY DIFFRACTION	72	( CHAIN L AND RESID 15:24 )	L	15 - 24
73	X-RAY DIFFRACTION	73	( CHAIN L AND RESID 25:33 )	L	25 - 33
74	X-RAY DIFFRACTION	74	( CHAIN L AND RESID 34:43 )	L	34 - 43
75	X-RAY DIFFRACTION	75	( CHAIN L AND RESID 44:70 )	L	44 - 70
76	X-RAY DIFFRACTION	76	( CHAIN L AND RESID 71:83 )	L	71 - 83
77	X-RAY DIFFRACTION	77	( CHAIN L AND RESID 84:102 )	L	84 - 102
78	X-RAY DIFFRACTION	78	( CHAIN L AND RESID 103:125 )	L	103 - 125

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