PDB-3nez: mRojoA - Yorodumi

ID or keywords:

Entry

Database: PDB / ID: 3nez

Title

mRojoA

Components

mRojoA

Keywords

FLUORESCENT PROTEIN / RFPs / mCherry / pi-stacking

Function / homology

Function and homology information

bioluminescence / generation of precursor metabolites and energy
Similarity search - Function

Biological species

Discosoma Sp. (sea anemone)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.7 Å

Authors

Mayo, S.L. / Chica, R.A. / Moore, M.M.

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2010
Title: Generation of longer emission wavelength red fluorescent proteins using computationally designed libraries.
Authors: Chica, R.A. / Moore, M.M. / Allen, B.D. / Mayo, S.L.

History

Deposition	Jun 9, 2010	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 13, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Jan 8, 2014	Group: Database references
Revision 1.3	Mar 4, 2015	Group: Derived calculations
Revision 1.4	Nov 8, 2017	Group: Advisory / Refinement description / Category: pdbx_unobs_or_zero_occ_atoms / software
Revision 1.5	Sep 6, 2023	Group: Advisory / Data collection ...Advisory / 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_unobs_or_zero_occ_atoms / struct_conn / struct_ref_seq_dif Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_ptnr1_label_alt_id / _struct_conn.pdbx_ptnr2_label_alt_id / _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 / _struct_ref_seq_dif.details
Revision 1.6	Nov 22, 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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Download

PDBx/mmCIF format	3nez.cif.gz	380.2 KB	Display	PDBx/mmCIF format
PDB format	pdb3nez.ent.gz	313 KB	Display	PDB format
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Validation report

Summary document	3nez_validation.pdf.gz	463.5 KB	Display	wwPDB validaton report
Full document	3nez_full_validation.pdf.gz	491.3 KB	Display
Data in XML	3nez_validation.xml.gz	41.9 KB	Display
Data in CIF	3nez_validation.cif.gz	57.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ne/3nez ftp://data.pdbj.org/pub/pdb/validation_reports/ne/3nez	HTTPS FTP

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Related structure data

Related structure data	3nedC 2h5qS 3neb PDB Unreleased entry 3nf0 S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3kcs-d 5h87-1 6myc-7 4zin-3 2h5q-d 7dmx-4 7dna-5 5h89-4 3ir8-1 5h87-3 4tza-3 3zul-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) 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

3nedC

2h5qS

3neb
PDB Unreleased entry

3nf0

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#174 - Jun 2014 GFP-like Proteins similarity (4) #42 - Jun 2003 Green Fluorescent Protein similarity (4)

Deposited unit

A: mRojoA

B: mRojoA

C: mRojoA

D: mRojoA

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

1

A: mRojoA

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

2

B: mRojoA

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

3

C: mRojoA

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

4

D: mRojoA

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

Unit cell

Length a, b, c (Å)	61.240, 97.410, 84.160
Angle α, β, γ (deg.)	90.00, 95.54, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	mRojoA Mass: 27703.131 Da / Num. of mol.: 4 / Mutation: V16T, R125H, Q163L, V195A, I197Y, A217C Source method: isolated from a genetically manipulated source Source: (gene. exp.) Discosoma Sp. (sea anemone) / Plasmid: pET-11a / Production host: Escherichia coli (E. coli) / Strain (production host): BL-21 Gold (DE3) / References: UniProt: D1MPT3*PLUS
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 489 / Source method: isolated from a natural source / Formula: H₂O
Sequence details	THIS SEQUENCE WAS BASED ON THE PAMCHERRY1 PROTEIN (UNP REFERENCE D1MPT3). RESIDUES MET 64, TYR 65, ...THIS SEQUENCE WAS BASED ON THE PAMCHERRY1 PROTEIN (UNP REFERENCE D1MPT3). RESIDUES MET 64, TYR 65, AND GLY 68 CIRCULARIZED INTO ONE CHROMOPHORE. BOTH THE TRANS-PEPTIDE AND CIS-PEPTIDE FORMS ARE PRESENT AS LIGANDS NRQ AND CH6 AND REPRESENTED AS ALTERNATE CONFORMATIONS A AND B RESPECTFULLY.

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.25 Å³/Da / Density % sol: 45.45 %
Crystal grow	Temperature: 298 K / pH: 6.5 Details: 200 mM ammonium acetate, 100 mM Bis-Tris, pH 6.5, and 25% (w/v) polyethylene glycol 3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 1
Detector	Type: MAR CCD 165 mm / Detector: CCD / Date: Feb 5, 2009
Radiation	Monochromator: SYNCHROTRON / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.7→38 Å / Num. obs: 102737 / % possible obs: 95.4 % / Observed criterion σ(I): 1.7 / Redundancy: 2.3 % / R_merge(I) obs: 0.042 / Net I/σ(I): 11.9
Reflection shell	Resolution: 1.7→1.79 Å / Redundancy: 2.3 % / R_merge(I) obs: 0.393 / Mean I/σ(I) obs: 2.2

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Processing

Software

Name	Version	Classification
Blu-Ice		data collection
PHASER		phasing
REFMAC	5.5.0088	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2H5Q

2h5q

Resolution: 1.7→30.48 Å / Cor.coef. F_o:F_c: 0.963 / Cor.coef. F_o:F_c free: 0.946 / SU B: 5.058 / SU ML: 0.073 / Cross valid method: THROUGHOUT / ESU R: 0.104 / ESU R Free: 0.106 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.221	5129	5 %	RANDOM
R_work	0.182	-	-	-
obs	0.184	97602	95.2 %	-
all	-	234983	-	-

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 mean: 32.75 Å²

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

Refinement step

Cycle: LAST / Resolution: 1.7→30.48 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7032	0	0	489	7521

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.023	0.021	7045
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	6034
X-RAY DIFFRACTION	r_angle_refined_deg	2.017	1.967	9523
X-RAY DIFFRACTION	r_angle_other_deg	0.972	3	14131
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.714	5	883
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.131	24.902	306
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.824	15	1123
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.135	15	20
X-RAY DIFFRACTION	r_chiral_restr	0.128	0.2	976
X-RAY DIFFRACTION	r_gen_planes_refined	0.011	0.021	7950
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1406
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.183	1.5	4300
X-RAY DIFFRACTION	r_mcbond_other	0.408	1.5	1768
X-RAY DIFFRACTION	r_mcangle_it	1.942	2	6886
X-RAY DIFFRACTION	r_scbond_it	3.09	3	2745
X-RAY DIFFRACTION	r_scangle_it	4.781	4.5	2613
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.7→1.74 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.333	369	-
R_work	0.303	7309	-
obs	-	-	96.7 %

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	6.1394	0.8473	-1.8369	0.5158	-1.2647	4.0232	-0.0859	-0.2952	0.2422	0.1103	-0.019	-0.121	-0.0592	0.2474	0.1049	0.1235	0.0343	-0.0768	0.109	-0.0775	0.1693	-8.3586	4.1395	-0.9278
2	5.1885	2.2295	1.3601	3.4379	1.008	0.5999	0.0299	-0.6506	0.0623	0.2115	-0.1872	0.2001	0.0881	-0.1494	0.1574	0.2276	0.0208	0.028	0.1905	-0.0203	0.1481	-28.6766	-11.5713	2.7808
3	9.8199	4.5118	-4.5563	2.1876	-2.2877	3.7569	0.2241	-0.5493	0.0802	0.232	-0.1783	-0.0066	-0.1533	0.2238	-0.0458	0.1881	0.0669	-0.0234	0.1406	-0.0255	0.1525	-13.2607	-5.1404	1.8587
4	2.1267	0.7471	0.2403	1.9393	-0.666	0.5377	-0.0057	-0.0352	0.0655	0.1019	-0.071	-0.0998	-0.0474	0.1906	0.0767	0.1547	0.0305	-0.045	0.184	-0.0346	0.1571	-7.4328	-3.3431	-5.2119
5	1.8791	0.6601	-0.0249	0.999	-0.0054	1.6432	-0.0477	-0.1533	-0.1053	0.1812	0.0171	-0.1014	0.1935	0.0293	0.0306	0.1569	0.0546	-0.0161	0.1109	-0.0357	0.124	-20.7963	-13.5605	-0.6023
6	2.5232	-0.7648	-0.3212	0.7622	0.0797	2.6045	-0.0417	0.2099	0.2906	-0.0105	0.0014	-0.1515	-0.2173	0.236	0.0402	0.0987	-0.005	-0.0492	0.1403	0.0035	0.161	-12.031	7.6308	-13.8449
7	6.4416	6.298	1.7374	11.1151	3.007	3.4527	-0.0404	-0.2496	0.3648	0.1242	-0.0825	0.1102	-0.2479	-0.0884	0.1229	0.1491	0.0182	-0.0074	0.1334	-0.0036	0.1225	-22.4363	6.0563	-6.5131
8	1.0373	0.5557	0.2281	3.9387	0.4031	0.8645	0.0226	0.1558	-0.1555	0.1079	-0.0227	-0.0451	0.1046	-0.0548	0.0001	0.1185	0.0153	0.0128	0.1159	-0.0526	0.1244	-29.5337	-10.7797	-11.2892
9	15.2677	8.0301	6.391	6.0551	3.6997	2.8685	0.0312	-0.4505	0.4191	0.3187	-0.128	-0.0477	-0.0314	-0.061	0.0968	0.1905	-0.0058	-0.0105	0.1658	-0.028	0.1594	-17.8113	6.4092	-0.1155
10	2.7333	1.4329	0.089	2.3367	0.4177	0.6115	-0.0416	-0.1994	0.0336	0.1352	-0.0693	0.0422	0.0732	0.0133	0.1108	0.1404	0.0398	-0.0133	0.1026	-0.0328	0.088	-24.2553	-6.1773	-2.3176
11	9.7775	-2.492	-0.9844	4.7065	-0.4336	3.701	-0.0792	-0.284	-0.6222	0.2571	-0.0206	0.1347	0.4804	-0.0458	0.0998	0.1818	0.0246	0.0101	0.0974	-0.0257	0.1717	-25.9464	-24.3204	-6.4303
12	5.0774	1.2096	-2.1558	2.3094	-1.7764	5.0076	-0.1135	0.2385	-0.2519	0.0824	0.0179	-0.3272	0.2615	0.0102	0.0956	0.145	0.0358	-0.0146	0.129	-0.0903	0.1441	-16.3093	-17.9329	-13.0859
13	0.7033	-0.7759	0.0255	6.1213	0.9623	2.876	-0.0486	0.1739	0.0258	0.0636	-0.0914	0.1456	-0.1531	-0.1585	0.1401	0.1066	0.0225	-0.0148	0.1614	0.0007	0.1462	-22.9126	3.2413	-19.9717
14	2.9349	-4.291	2.0072	28.265	-3.1655	2.0282	0.2636	0.3354	-0.1804	-0.7308	-0.2738	0.0049	0.1818	0.0282	0.0101	0.1151	0.0035	0.0282	0.164	-0.0182	0.1149	-22.299	-9.2333	-19.1693
15	2.7413	-1.9767	-0.8129	7.7536	-0.2822	3.2651	-0.1069	-0.1767	-0.0074	0.1538	0.0247	-0.2073	0.1118	0.1128	0.0822	0.1282	0.0241	-0.0017	0.1005	-0.0911	0.1567	-20.3413	-22.6057	-15.5942
16	1.0903	0.6898	0.3537	16.4149	1.8142	0.9323	-0.0543	0.2459	-0.0724	-0.4306	0.0251	0.1594	-0.0484	0.0109	0.0293	0.1021	0.0074	0.015	0.1214	-0.0093	0.0919	-25.7005	-3.9387	-15.5128
17	0.8589	0.2593	0.8844	2.1414	0.6591	4.2946	-0.0434	0.1781	0.2346	-0.0198	-0.1073	0.0082	-0.4737	-0.0948	0.1507	0.1182	0.0177	-0.0482	0.1091	0.0198	0.1528	-18.9053	9.8236	-16.3509
18	1.7026	-2.1096	2.7646	9.5261	-12.0843	17.3433	-0.0774	0.0705	-0.0024	-0.0393	0.0333	-0.0055	0.0833	0.0487	0.0442	0.1208	0.0023	-0.0129	0.1356	-0.0334	0.1516	-10.7878	-11.0033	-11.2617
19	5.7826	0.574	-4.3688	5.823	-4.589	9.8199	-0.3276	-0.4357	-0.5731	0.0536	-0.0706	-0.2477	0.4073	0.4957	0.3982	0.1434	0.0888	-0.0388	0.149	0.0205	0.1568	-11.9451	-16.0671	0.1362
20	3.2996	-3.3348	5.5029	7.1481	-10.159	18.2582	0.0613	0.3515	0.0884	-0.2346	-0.0827	-0.0434	0.2832	0.2864	0.0214	0.1293	-0.0035	-0.0115	0.1552	-0.0188	0.1614	-9.8917	-1.5691	-19.8706
21	3.7024	0.9892	-0.8003	5.2492	3.0615	2.3476	0.1035	-0.7541	-0.4441	0.4221	-0.2897	-0.0077	0.2763	0.0441	0.1861	0.2161	-0.0419	0.0268	0.3397	0.0679	0.122	-56.3678	-10.4668	16.1945
22	3.4416	1.3828	-3.6196	0.9384	-2.0999	6.0997	0.1815	-0.2755	0.5379	0.0141	0.0836	0.087	-0.0464	0.2657	-0.2651	0.1925	0.0074	0.0315	0.2035	-0.0858	0.1955	-40.719	0.8306	4.1591
23	9.193	4.037	-3.7842	3.4142	-1.2503	2.2859	0.2367	-0.3062	0.3209	0.0932	-0.0005	-0.1312	-0.1943	0.0728	-0.2362	0.1082	0.0261	0.0062	0.1087	-0.0663	0.1669	-42.6379	4.0058	4.9088
24	3.2407	-0.018	-2.0861	5.5352	-2.0569	4.1428	-0.0032	-0.1142	-0.1622	0.1218	-0.1214	0.2106	0.2391	-0.1355	0.1246	0.1605	0.0058	0.006	0.156	-0.0228	0.1432	-59.1153	-8.9368	8.5363
25	6.0943	1.6281	-0.8479	0.4508	-0.255	3.9863	0.2406	-0.3801	0.5702	0.0752	-0.0594	0.1127	-0.2676	0.0324	-0.1811	0.1914	0.0177	0.0559	0.1083	-0.1256	0.3216	-43.2889	8.8692	3.2475
26	3.3591	1.8948	-2.3637	2.2924	-1.8751	3.3287	0.023	0.0369	0.1689	-0.0054	0.0397	0.0389	0.0251	-0.0482	-0.0627	0.111	0.0397	-0.0018	0.0924	-0.0255	0.1568	-46.9257	-1.0372	-1.6525
27	6.7721	-2.2035	3.3354	2.5249	0.4336	2.9401	0.0097	-0.2975	-0.6147	0.2697	-0.0644	0.5227	0.2638	-0.2738	0.0546	0.2901	-0.0293	0.1591	0.0567	0.0372	0.4335	-54.7524	-20.2826	5.4968
28	2.4458	0.8136	-2.2135	1.5137	-2.8917	9.7558	-0.0211	-0.2694	-0.3817	0.1218	0.0442	-0.0419	0.1195	0.3009	-0.0231	0.1696	0.0466	0.0147	0.0684	0.0184	0.1855	-43.0031	-14.0889	6.4072
29	3.6585	0.067	-0.4192	0.9464	-1.2134	3.4129	-0.0477	0.3276	-0.1571	0.0204	0.0812	-0.0368	-0.0343	-0.0313	-0.0335	0.1317	0.0176	0.0008	0.1004	-0.047	0.1278	-39.2744	-5.7313	-7.6874
30	6.3627	-3.7072	-8.1774	4.222	3.5768	12.4736	-0.1158	-0.5044	0.1816	0.5092	0.242	-0.1648	0.0796	0.1579	-0.1262	0.2591	-0.0117	0.0061	0.3124	-0.0284	0.2066	-45.7074	-7.9228	17.4029
31	3.2555	0.7621	-2.4147	1.0821	-1.6391	5.0035	0.0343	-0.0645	0.1549	0.0371	0.0458	-0.0358	-0.0361	0.1446	-0.0801	0.1125	0.0221	0.0001	0.0492	-0.0345	0.1452	-38.7245	-1.8728	-1.7977
32	5.8438	1.3166	-0.6329	2.0986	-0.2702	2.6358	0.0068	0.7374	0.6363	-0.2611	0.094	0.1189	-0.1669	-0.2616	-0.1007	0.1159	0.0715	-0.0126	0.1791	0.0894	0.1615	-47.2206	4.9709	-13.2273
33	8.9422	-4.3163	3.0545	6.1228	-2.6491	1.3854	-0.024	0.3889	-0.503	-0.2285	0.1587	0.1207	0.0636	0.0247	-0.1347	0.1704	-0.0117	0.0339	0.1745	-0.0968	0.1959	-52.5612	-14.8207	-7.1553
34	4.1857	-4.4065	2.7905	8.7127	-6.2506	6.8185	-0.0914	0.3715	-0.3585	-0.111	-0.1503	0.0083	0.3604	0.186	0.2417	0.1195	-0.0005	0.0278	0.0634	-0.0819	0.2626	-44.7716	-19.5501	-5.2093
35	9.5714	-3.3901	1.6647	3.8758	-0.4348	2.9472	0.0858	0.6599	0.0758	-0.3723	-0.1039	0.3859	-0.135	-0.211	0.0181	0.1633	0.0015	-0.0184	0.248	0.0065	0.1292	-50.7447	-1.2978	-16.7098
36	1.8457	1.0808	-1.0845	1.5332	-0.5594	0.8307	-0.1311	-0.0926	-0.5593	0.1541	-0.0456	-0.1903	0.1614	0.1539	0.1768	0.2171	0.0372	0.0156	0.0915	-0.0268	0.352	-43.6863	-19.749	2.9288
37	5.6668	-8.7406	2.0663	22.9076	-5.4369	1.8759	-0.0114	0.0395	-0.0845	0.0395	0.0255	-0.2782	-0.1142	-0.0433	-0.0141	0.1742	-0.0114	0.0226	0.1817	-0.0407	0.189	-54.754	-16.8218	-3.7359
38	1.9725	-0.6874	-0.7503	10.5294	0.6698	2.745	-0.0349	0.0838	0.3	-0.1421	-0.0483	0.2103	-0.1215	-0.1269	0.0832	0.1228	0.0145	-0.0145	0.1566	0.0058	0.1505	-56.1678	2.3965	-2.3563
39	3.277	3.7722	0.3608	9.5284	-1.0043	1.8615	0.0923	0.0596	0.4349	0.0602	0.0024	0.0907	-0.192	-0.0457	-0.0946	0.1401	0.0482	0.0184	0.1264	-0.0181	0.19	-51.486	8.3464	0.7576
40	2.0286	0.1198	0.7303	19.4889	5.7684	3.7567	0.0009	0.2404	-0.3267	0.0393	-0.0573	0.2284	0.0717	-0.2433	0.0564	0.1591	-0.0079	0.0176	0.1702	-0.0252	0.1545	-58.7171	-14.6727	-1.4591
41	8.1239	0.8355	1.9735	1.848	0.0327	5.5083	0.4231	-0.3789	-0.8904	0.331	-0.2345	0.0568	0.7224	-0.3467	-0.1886	0.3065	-0.1143	-0.0089	0.062	0.0362	0.1865	-59.9417	-6.2934	-45.6478
42	3.0934	1.695	-0.6315	1.4303	0.1677	1.2745	0.1579	-0.4945	-0.1501	0.0959	-0.2413	-0.1472	0.311	-0.0509	0.0834	0.2675	-0.0729	0.0007	0.2572	0.0214	0.1189	-43.0751	9.2283	-35.1874
43	5.8052	-0.133	2.3835	2.2974	1.0819	5.3356	0.2354	-0.2238	-0.5118	0.2669	-0.1577	0.3329	0.1196	-0.2335	-0.0777	0.2523	-0.128	0.0381	0.1054	0.031	0.1466	-61.8483	-1.3783	-44.1562
44	2.7037	0.6254	0.9257	1.2381	-0.1624	2.1283	0.2222	-0.5802	0.1253	0.3454	-0.3137	0.1102	0.2509	-0.1122	0.0915	0.1764	-0.067	0.0593	0.2178	-0.0109	0.049	-52.7976	9.6232	-34.3564
45	3.7085	2.1552	4.2205	5.5569	5.2396	6.7221	-0.0051	-0.0686	0.102	0.1135	-0.0695	0.1185	0.1853	-0.1014	0.0746	0.2086	-0.0236	0.0301	0.1775	0.0191	0.1815	-54.2878	7.8439	-45.3507
46	3.8695	0.2443	0.5493	2.0736	-0.2517	2.5727	-0.0298	0.4466	-0.284	-0.077	-0.0303	0.2298	0.1781	-0.2264	0.0601	0.1608	-0.0228	-0.0226	0.1565	-0.0323	0.1231	-60.47	0.6207	-58.1448
47	3.7284	3.7505	0.93	12.8022	2.5001	2.3667	-0.0226	0.2232	-0.3735	-0.2252	0.0838	-0.15	0.2883	0.0544	-0.0612	0.1675	0.0117	-0.0171	0.1448	0.0079	0.1235	-49.0613	-1.0804	-52.7642
48	2.2694	0.5692	0.1367	4.5305	0.8145	0.7325	0.0558	-0.1006	0.391	0.0508	-0.0681	0.0312	0.0091	-0.0901	0.0124	0.1106	0.0012	0.0121	0.1262	-0.0037	0.1604	-46.2382	18.9646	-46.5011
49	6.0078	7.1979	-0.1357	15.411	-0.3342	2.0729	0.0434	-0.1938	-0.5425	0.1482	-0.048	-0.1946	0.4368	-0.0777	0.0046	0.2111	0.017	-0.0011	0.1565	0.0093	0.1565	-48.446	-3.1223	-47.642
50	2.919	2.6002	1.4892	4.8223	2.2421	1.3632	0.2353	-0.3627	-0.2122	0.2756	-0.2436	-0.0935	0.3738	-0.1017	0.0083	0.2754	-0.0326	-0.0003	0.1308	0.0709	0.1182	-48.8355	0.0199	-43.4551
51	9.6808	-2.176	-3.6529	1.9098	1.2207	4.7121	0.0231	-0.6379	0.5546	0.1845	-0.0589	-0.0167	-0.2074	0.2454	0.0358	0.1494	-0.0315	0.0238	0.1405	-0.1218	0.1821	-44.9907	24.5878	-37.1776
52	3.0541	3.0426	1.4879	5.6951	6.2811	9.3863	0.2553	-0.1832	0.5458	0.181	-0.1276	0.3283	-0.0526	0.0011	-0.1277	0.1343	-0.0009	0.0652	0.147	-0.1087	0.273	-57.2289	21.4011	-38.3049
53	2.0656	-0.8241	-0.9591	4.6192	4.6649	5.0263	-0.0383	0.2583	0.2379	-0.052	0.1664	-0.027	0.1068	0.2404	-0.128	0.1332	0.0015	-0.0075	0.2177	0.0358	0.1118	-52.4462	11.2646	-60.1901
54	5.7723	-2.6363	-2.2981	3.859	1.6286	9.3448	-0.0181	0.0235	0.6647	0.1618	-0.1069	0.3246	-0.3699	-0.296	0.125	0.0835	0.0135	0.0392	0.0431	-0.0528	0.2889	-56.7766	24.3995	-43.1665
55	3.4766	-0.0783	0.2626	17.3799	5.4412	5.141	0.0888	0.1754	0.1402	-0.4189	-0.0833	-0.121	-0.082	-0.0146	-0.0055	0.1047	-0.0011	-0.0089	0.1604	0.0195	0.0985	-48.9165	11.3265	-54.9774
56	0.9502	-0.9957	2.053	3.9157	-1.2184	8.3856	0.0663	0.3426	-0.0102	-0.0316	-0.3111	-0.1805	0.4237	0.3211	0.2449	0.1611	0.017	0.0195	0.2559	-0.0464	0.115	-50.0799	-1.7944	-62.3199
57	2.5228	0.2132	-4.5954	3.1878	0.4907	18.7384	0.0644	0.0173	0.1225	0.0591	-0.1078	0.316	-0.1767	-0.2405	0.0433	0.129	-0.0101	-0.0127	0.1801	0.0062	0.1851	-60.8662	10.5912	-59.7953
58	5.1052	-0.0041	6.7032	3.3883	-0.3592	8.891	0.1584	-0.0877	0.2403	0.23	-0.3803	0.4667	0.1589	0.0519	0.2219	0.0916	-0.0911	0.1188	0.3535	-0.1529	0.1675	-60.9163	11.9808	-36.1082
59	6.4978	2.1084	6.7332	3.3631	4.0754	9.8287	0.0214	-0.3087	0.1167	0.1481	-0.3277	0.3449	0.2881	-0.331	0.3063	0.1576	-0.0835	0.0975	0.2387	-0.0374	0.1128	-59.5563	8.7122	-35.1115
60	3.6902	0.2872	-0.7142	5.9222	-2.6086	21.5962	0.1738	0.3552	0.2071	0.0416	0.0918	0.4708	-0.1575	-0.5889	-0.2656	0.1506	-0.0017	-0.0023	0.2015	-0.0048	0.2333	-65.5263	9.2125	-56.3139
61	4.908	2.4839	-2.0817	6.2132	-3.8575	7.1401	0.1344	-0.697	0.585	0.5936	-0.0506	-0.2461	-0.4082	0.3028	-0.0837	0.2025	0.0188	-0.0828	0.4089	-0.0292	0.3109	-10.2425	15.9531	-30.4577
62	11.9847	2.1035	7.4318	1.9893	1.0739	5.7791	0.1623	-0.1569	-0.3492	0.0166	-0.0665	-0.1136	0.1671	0.0374	-0.0958	0.1316	0.0248	0.0331	0.1177	0.006	0.1121	-21.7327	6.378	-41.04
63	9.8231	-4.4157	6.1574	2.0478	-3.2096	7.2285	0.0591	-0.1468	-0.5113	-0.0823	0.0732	0.2022	0.2862	-0.0316	-0.1324	0.2189	-0.0184	0.0129	0.0744	0.0156	0.1735	-32.1888	3.9479	-51.0382
64	10.0114	2.3716	1.2986	0.6648	-0.2251	2.9409	-0.0067	0.2317	-0.442	-0.0588	0.0044	-0.1314	0.2753	0.3135	0.0023	0.1201	0.0157	0.0561	0.2455	0.0114	0.4882	-11.4976	12.4815	-40.7125
65	3.9089	-1.8228	-0.9794	4.957	3.2722	5.8055	-0.0867	0.0335	0.467	-0.0478	0.0719	-0.3212	0.0112	0.4236	0.0148	0.0595	-0.0067	-0.0021	0.2002	0.0912	0.199	-11.9697	17.6382	-41.5814
66	9.7121	6.9738	4.3541	8.1215	2.3397	2.6885	0.1009	0.1919	-0.5214	-0.1313	-0.0152	-0.1593	0.2673	0.2298	-0.0857	0.242	0.079	0.0437	0.1556	0.0141	0.1971	-23.0535	1.4561	-50.564
67	2.2074	0.4707	1.5229	2.0605	1.7151	4.3507	0.0623	0.0644	0.0016	-0.1473	-0.182	-0.0034	0.2647	0.22	0.1197	0.1517	0.0384	0.0473	0.1067	0.0463	0.1306	-26.8997	10.6803	-53.5686
68	2.7716	-1.3584	-1.4463	2.4375	0.2529	2.579	-0.1158	-0.2335	0.3159	0.16	-0.0851	-0.3466	-0.2376	0.3196	0.2009	0.1076	-0.0366	-0.0871	0.1513	-0.0212	0.2428	-18.4196	24.5494	-33.9011
69	9.9591	-1.3823	6.1167	3.3185	-1.7327	4.0095	0.026	-0.4021	-0.1036	0.1376	0.003	-0.133	-0.0058	-0.2405	-0.029	0.1621	0.0179	0.0012	0.1825	0.0058	0.1676	-24.4019	14.7868	-29.5232
70	1.2994	-0.3403	1.0008	1.1843	-1.235	3.7694	-0.0357	-0.0202	0.2156	-0.0237	-0.0479	-0.0867	0.0627	-0.0149	0.0836	0.1161	0.0003	0.0039	0.0929	0.0214	0.1541	-34.3675	17.9002	-47.9129
71	6.211	-0.9046	5.2627	0.3942	-0.8556	5.5307	0.0454	-0.2637	-0.0838	-0.0793	-0.0021	-0.0019	0.1612	0.0779	-0.0433	0.1123	0.0196	0.0282	0.1391	0.028	0.126	-24.5422	8.8853	-36.9199
72	6.9061	0.6501	-2.3383	1.1252	-0.7031	3.4762	-0.07	0.3538	-0.1151	-0.2809	-0.0589	-0.0299	0.2748	-0.1068	0.1289	0.1703	0.0092	0.0345	0.1106	0.0395	0.0974	-34.3884	13.3118	-61.9999
73	3.8557	3.1961	2.8469	6.3886	2.1329	5.1345	-0.1789	0.2855	0.3644	-0.0875	-0.0438	0.0018	-0.0806	0.4314	0.2227	0.1717	-0.0184	0.0197	0.2026	0.1229	0.2597	-22.2772	22.3747	-56.327
74	3.2462	-1.3324	-2.6067	0.589	0.5628	8.4355	-0.1401	-0.0312	0.4261	0.0951	0.0248	-0.1962	-0.2965	-0.1654	0.1153	0.1457	0.0014	-0.0406	0.0905	-0.0553	0.25	-30.055	28.6953	-37.6209
75	1.2268	0.1733	-1.7818	0.8055	1.5808	12.6798	0.0281	0.0612	0.1491	-0.0294	-0.0595	-0.0349	-0.2196	-0.0717	0.0314	0.1249	-0.0091	-0.0018	0.1413	0.0366	0.1873	-27.2972	24.4617	-55.9668
76	1.5164	-0.3478	-2.1453	0.4927	-0.123	5.5797	0.026	0.0832	0.2727	-0.095	-0.0339	-0.0947	-0.3069	-0.0626	0.0079	0.1788	-0.015	-0.0068	0.1055	0.0585	0.2202	-30.4348	23.4927	-56.6828
77	2.2008	0.2918	0.0538	2.5378	-1.6125	2.7476	-0.1484	-0.3453	0.4158	0.2805	0.0427	-0.0982	-0.3556	-0.0099	0.1057	0.124	0.0091	-0.0526	0.0943	-0.0712	0.2138	-25.809	25.4972	-33.0275
78	4.8691	-4.3472	-2.7903	16.7516	9.3141	8.3411	-0.026	0.1479	0.1237	-0.1627	-0.0775	-0.0308	-0.04	0.2277	0.1035	0.155	0.0057	0.0023	0.2041	0.066	0.165	-16.9281	16.5148	-53.3527
79	8.5885	5.1111	2.7205	7.0527	3.4735	8.3526	-0.1533	0.7037	-0.3359	-0.2869	0.1483	-0.5843	0.5374	0.8739	0.005	0.2325	0.1371	0.115	0.2281	0.0602	0.1461	-19.014	5.7393	-56.1934
80	2.14	-5.8035	-3.5889	19.7421	11.393	6.8161	0.0589	-0.1713	0.3752	-0.2613	0.2241	-0.4388	-0.2031	0.3151	-0.2829	0.2204	-0.0359	-0.0214	0.2321	0.0323	0.2904	-15.5015	26.1476	-43.9213

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	5 - 17
2	X-RAY DIFFRACTION	2	A	18 - 26
3	X-RAY DIFFRACTION	3	A	27 - 36
4	X-RAY DIFFRACTION	4	A	37 - 47
5	X-RAY DIFFRACTION	5	A	48 - 69
6	X-RAY DIFFRACTION	6	A	70 - 88
7	X-RAY DIFFRACTION	7	A	89 - 94
8	X-RAY DIFFRACTION	8	A	95 - 107
9	X-RAY DIFFRACTION	9	A	108 - 115
10	X-RAY DIFFRACTION	10	A	116 - 131
11	X-RAY DIFFRACTION	11	A	132 - 139
12	X-RAY DIFFRACTION	12	A	140 - 145
13	X-RAY DIFFRACTION	13	A	146 - 158
14	X-RAY DIFFRACTION	14	A	159 - 164
15	X-RAY DIFFRACTION	15	A	165 - 173
16	X-RAY DIFFRACTION	16	A	174 - 181
17	X-RAY DIFFRACTION	17	A	182 - 195
18	X-RAY DIFFRACTION	18	A	196 - 203
19	X-RAY DIFFRACTION	19	A	204 - 214
20	X-RAY DIFFRACTION	20	A	215 - 222
21	X-RAY DIFFRACTION	21	B	6 - 12
22	X-RAY DIFFRACTION	22	B	13 - 24
23	X-RAY DIFFRACTION	23	B	25 - 35
24	X-RAY DIFFRACTION	24	B	36 - 43
25	X-RAY DIFFRACTION	25	B	44 - 54
26	X-RAY DIFFRACTION	26	B	55 - 72
27	X-RAY DIFFRACTION	27	B	73 - 84
28	X-RAY DIFFRACTION	28	B	85 - 96
29	X-RAY DIFFRACTION	29	B	97 - 110
30	X-RAY DIFFRACTION	30	B	111 - 117
31	X-RAY DIFFRACTION	31	B	118 - 131
32	X-RAY DIFFRACTION	32	B	132 - 144
33	X-RAY DIFFRACTION	33	B	145 - 150
34	X-RAY DIFFRACTION	34	B	151 - 163
35	X-RAY DIFFRACTION	35	B	164 - 176
36	X-RAY DIFFRACTION	36	B	177 - 191
37	X-RAY DIFFRACTION	37	B	192 - 197
38	X-RAY DIFFRACTION	38	B	198 - 204
39	X-RAY DIFFRACTION	39	B	205 - 214
40	X-RAY DIFFRACTION	40	B	215 - 222
41	X-RAY DIFFRACTION	41	C	5 - 16
42	X-RAY DIFFRACTION	42	C	17 - 29
43	X-RAY DIFFRACTION	43	C	30 - 40
44	X-RAY DIFFRACTION	44	C	41 - 60
45	X-RAY DIFFRACTION	45	C	61 - 71
46	X-RAY DIFFRACTION	46	C	72 - 86
47	X-RAY DIFFRACTION	47	C	87 - 94
48	X-RAY DIFFRACTION	48	C	95 - 107
49	X-RAY DIFFRACTION	49	C	108 - 114
50	X-RAY DIFFRACTION	50	C	115 - 126
51	X-RAY DIFFRACTION	51	C	127 - 136
52	X-RAY DIFFRACTION	52	C	137 - 145
53	X-RAY DIFFRACTION	53	C	146 - 160
54	X-RAY DIFFRACTION	54	C	161 - 175
55	X-RAY DIFFRACTION	55	C	176 - 182
56	X-RAY DIFFRACTION	56	C	183 - 190
57	X-RAY DIFFRACTION	57	C	191 - 196
58	X-RAY DIFFRACTION	58	C	197 - 207
59	X-RAY DIFFRACTION	59	C	208 - 215
60	X-RAY DIFFRACTION	60	C	216 - 222
61	X-RAY DIFFRACTION	61	D	4 - 11
62	X-RAY DIFFRACTION	62	D	12 - 20
63	X-RAY DIFFRACTION	63	D	21 - 31
64	X-RAY DIFFRACTION	64	D	32 - 37
65	X-RAY DIFFRACTION	65	D	38 - 44
66	X-RAY DIFFRACTION	66	D	45 - 52
67	X-RAY DIFFRACTION	67	D	53 - 69
68	X-RAY DIFFRACTION	68	D	70 - 86
69	X-RAY DIFFRACTION	69	D	87 - 92
70	X-RAY DIFFRACTION	70	D	93 - 109
71	X-RAY DIFFRACTION	71	D	110 - 126
72	X-RAY DIFFRACTION	72	D	127 - 140
73	X-RAY DIFFRACTION	73	D	141 - 146
74	X-RAY DIFFRACTION	74	D	147 - 158
75	X-RAY DIFFRACTION	75	D	159 - 168
76	X-RAY DIFFRACTION	76	D	169 - 179
77	X-RAY DIFFRACTION	77	D	180 - 196
78	X-RAY DIFFRACTION	78	D	197 - 204
79	X-RAY DIFFRACTION	79	D	205 - 213
80	X-RAY DIFFRACTION	80	D	214 - 222

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