PDB-6nqk: Crystal structure of fast switching M159T mutant of fluorescent p...

ID or keywords:

Entry

Database: PDB / ID: 6nqk

Title

Crystal structure of fast switching M159T mutant of fluorescent protein Dronpa (Dronpa2), Y63(3-FY)

Components

Fluorescent protein Dronpa

Fluorescence

Keywords

FLUORESCENT PROTEIN / Dronpa2

Function / homology

Function and homology information

bioluminescence / generation of precursor metabolites and energy / identical protein binding /

metal ion binding
Similarity search - Function

Biological species

Echinophyllia sp. SC22 (invertebrata)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Lin, C.-Y. / Romei, M.G. / Mathews, I.I. / Boxer, S.G.

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	27738	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	118044	United States

Citation

Journal: Science / Year: 2020
Title: Electrostatic control of photoisomerization pathways in proteins.
Authors: Romei, M.G. / Lin, C.Y. / Mathews, I.I. / Boxer, S.G.

History

Deposition	Jan 21, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 12, 2019	Provider: repository / Type: Initial release
Revision 1.1	Dec 25, 2019	Group: Database references / Category: citation 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.year
Revision 1.2	Jan 1, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Jan 15, 2020	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.4	Feb 5, 2020	Group: Database references / Category: citation / citation_author Item: _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.5	Oct 11, 2023	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _chem_comp.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.0	Nov 15, 2023	Group: Atomic model / Data collection / Derived calculations Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / chem_comp_atom / chem_comp_bond / pdbx_validate_rmsd_angle / struct_conn Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _atom_site_anisotrop.pdbx_auth_atom_id / _atom_site_anisotrop.pdbx_label_atom_id / _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_1 / _chem_comp_bond.atom_id_2 / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_label_atom_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6nqk.cif.gz	744.4 KB	Display	PDBx/mmCIF format
PDB format	pdb6nqk.ent.gz	620.9 KB	Display	PDB format
PDBx/mmJSON format	6nqk.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/nq/6nqk ftp://data.pdbj.org/pub/pdb/validation_reports/nq/6nqk	HTTPS FTP

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Related structure data

Related structure data	6nqjC 6nqlC 6nqnC 6nqoC 6nqpC 6nqqC 6nqrC 6nqsC 6nqvC 4utsS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6nqp-2 6nqr-1 4hqc-2 6nqv-2 4dxn-1 1zgq-2 2v4e-1 2gx0-d 4hq9-1 4dxp-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	#174 - Jun 2014 GFP-like Proteins similarity (4) #42 - Jun 2003 Green Fluorescent Protein similarity (4)

Deposited unit

A: Fluorescent protein Dronpa

B: Fluorescent protein Dronpa

C: Fluorescent protein Dronpa

D: Fluorescent protein Dronpa

E: Fluorescent protein Dronpa

F: Fluorescent protein Dronpa

G: Fluorescent protein Dronpa

H: Fluorescent protein Dronpa

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

1

A: Fluorescent protein Dronpa

G: Fluorescent protein Dronpa

C: Fluorescent protein Dronpa

E: Fluorescent protein Dronpa

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

2

F: Fluorescent protein Dronpa

D: Fluorescent protein Dronpa

B: Fluorescent protein Dronpa

H: Fluorescent protein Dronpa

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

Unit cell

Length a, b, c (Å)	81.750, 86.480, 143.810
Angle α, β, γ (deg.)	90.00, 94.89, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Fluorescent protein Dronpa / Fluorescence Mass: 28979.568 Da / Num. of mol.: 8 / Mutation: M159T, E218G Source method: isolated from a genetically manipulated source Source: (gene. exp.) Echinophyllia sp. SC22 (invertebrata) / Gene: Dronpa / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q5TLG6
#2: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1397 / 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: 2.18 Å³/Da / Density % sol: 43.7 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.4 Details: 0.1 M Tris-HCl at pH 7.4, 0.1 M MgCl2, 12% PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL14-1 / Wavelength: 1.195 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Apr 23, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.195 Å / Relative weight: 1
Reflection	Resolution: 2→39.756 Å / Num. obs: 134566 / % possible obs: 99.8 % / Redundancy: 10.9 % / B_iso Wilson estimate: 34.3 Å² / CC_1/2: 0.999 / R_rim(I) all: 0.092 / Net I/σ(I): 14.5
Reflection shell	Resolution: 2→2.05 Å / Redundancy: 4.2 % / Num. unique obs: 9849 / CC_1/2: 0.81 / R_rim(I) all: 0.86 / % possible all: 99.1

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Processing

Software

Name	Version	Classification
PHENIX	(1.13RC2_2986: ???)	refinement
XDS		data reduction
XDS		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4UTS

4uts

Resolution: 2→39.756 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 28.72

	R_factor	Num. reflection	% reflection
R_free	0.222	6714	5 %
R_work	0.195	-	-
obs	0.196	134335	99.6 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2→39.756 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13917	0	0	1397	15314

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	14783
X-RAY DIFFRACTION	f_angle_d	0.978	19991
X-RAY DIFFRACTION	f_dihedral_angle_d	5.211	11942
X-RAY DIFFRACTION	f_chiral_restr	0.057	2009
X-RAY DIFFRACTION	f_plane_restr	0.006	2604

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.9999-2.0227	0.3245	219	0.2974	4173	X-RAY DIFFRACTION	98
2.0227-2.0464	0.3213	225	0.2779	4268	X-RAY DIFFRACTION	99
2.0464-2.0714	0.3113	219	0.2705	4156	X-RAY DIFFRACTION	100
2.0714-2.0976	0.283	225	0.2591	4284	X-RAY DIFFRACTION	100
2.0976-2.1252	0.2803	223	0.2445	4230	X-RAY DIFFRACTION	100
2.1252-2.1543	0.295	224	0.2457	4266	X-RAY DIFFRACTION	100
2.1543-2.1851	0.2828	221	0.2407	4181	X-RAY DIFFRACTION	100
2.1851-2.2177	0.271	225	0.2415	4275	X-RAY DIFFRACTION	100
2.2177-2.2524	0.3004	224	0.237	4247	X-RAY DIFFRACTION	100
2.2524-2.2893	0.2977	224	0.2306	4262	X-RAY DIFFRACTION	100
2.2893-2.3288	0.2687	225	0.2291	4268	X-RAY DIFFRACTION	100
2.3288-2.3711	0.258	222	0.2318	4218	X-RAY DIFFRACTION	100
2.3711-2.4167	0.2659	225	0.23	4260	X-RAY DIFFRACTION	100
2.4167-2.466	0.2629	223	0.2258	4237	X-RAY DIFFRACTION	100
2.466-2.5196	0.2407	225	0.2163	4267	X-RAY DIFFRACTION	100
2.5196-2.5782	0.2504	223	0.2083	4250	X-RAY DIFFRACTION	100
2.5782-2.6427	0.2485	226	0.2033	4274	X-RAY DIFFRACTION	100
2.6427-2.7141	0.2506	223	0.2102	4273	X-RAY DIFFRACTION	100
2.7141-2.794	0.2354	222	0.201	4222	X-RAY DIFFRACTION	99
2.794-2.8842	0.2848	224	0.2155	4253	X-RAY DIFFRACTION	100
2.8842-2.9872	0.2354	224	0.2221	4252	X-RAY DIFFRACTION	100
2.9872-3.1068	0.2435	224	0.219	4253	X-RAY DIFFRACTION	100
3.1068-3.2481	0.2319	224	0.2031	4263	X-RAY DIFFRACTION	100
3.2481-3.4193	0.2255	226	0.193	4307	X-RAY DIFFRACTION	100
3.4193-3.6333	0.2205	223	0.1852	4235	X-RAY DIFFRACTION	100
3.6333-3.9137	0.1804	225	0.172	4282	X-RAY DIFFRACTION	100
3.9137-4.3071	0.1672	224	0.152	4278	X-RAY DIFFRACTION	100
4.3071-4.9293	0.1624	222	0.1396	4254	X-RAY DIFFRACTION	99
4.9293-6.2066	0.1741	227	0.1554	4313	X-RAY DIFFRACTION	99
6.2066-39.756	0.1896	228	0.1903	4320	X-RAY DIFFRACTION	98

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	2.5903	2.0807	-0.0991	2.1276	-1.2747	2.3653	0.7694	-1.213	-0.2447	0.5171	-1.0053	-0.1241	-0.0075	0.0742	0.1558	0.3712	-0.0402	0.0743	0.4373	-0.0263	0.4244	5.2562	1.5985	26.4716
2	6.9103	5.0934	1.9939	4.0021	1.8375	2.3251	0.1945	-0.2231	0.113	0.2631	-0.165	0.1707	-0.1658	-0.2979	0.0974	0.4092	-0.0507	0.0824	0.3228	-0.0355	0.3066	6.0125	8.6322	27.0161
3	7.0566	4.8353	1.9758	6.0243	2.685	2.7475	0.2912	-0.951	-0.2022	0.1768	-0.4014	0.1752	-0.0317	-0.6989	0.1435	0.352	-0.044	0.0669	0.5442	-0.0084	0.3395	-1.3356	3.0052	24.0996
4	1.4016	0.3245	0.0847	2.1629	0.3023	0.8937	0.1178	-0.2783	-0.0193	0.292	-0.2611	0.047	0.1022	-0.1823	0.1196	0.3007	-0.0444	0.0463	0.3626	-0.036	0.2673	8.3555	3.2815	17.9516
5	2.1204	-4.5633	-0.4464	9.6861	0.6269	0.113	0.103	-0.0046	0.0057	-0.0041	-0.1208	0.1683	0.0406	-0.065	0.0403	0.2533	-0.0203	0.0214	0.3179	-0.0291	0.3451	7.5658	2.2511	7.5297
6	1.3445	0.0034	-0.2846	2.4301	-0.1781	1.0539	0.0856	-0.0777	-0.1036	-0.0973	-0.098	0.2409	0.0278	-0.2917	0.0115	0.2553	-0.0255	0.0198	0.3347	-0.0314	0.3186	5.8947	0.7777	10.9011
7	2.2042	-0.3587	-2.0547	2.6484	2.2963	5.6341	0.1815	-0.0123	0.1462	0.0123	-0.4134	0.3702	-0.0634	-1.0774	0.5442	0.2445	0.0114	-0.0074	0.4295	-0.0271	0.4476	-2.4107	4.2705	14.0574
8	7.7015	-5.8083	-0.8321	6.5136	2.2988	1.8142	0.2069	0.0968	0.0597	-0.3161	-0.0588	-0.1263	0.018	0.1868	-0.2038	0.4003	0.0183	0.1093	0.3885	0.0892	0.3042	-11.4978	-39.2647	45.0295
9	2.9762	-0.904	2.9272	3.7533	-4.5958	6.711	0.0697	0.6103	0.6285	-0.1774	-0.4424	-0.8895	0.2104	0.597	0.3072	0.3253	0.0149	0.0437	0.3091	-0.0007	0.256	-8.2535	-37.347	46.9745
10	2.6195	-2.3803	1.1347	5.2286	-2.0866	2.4143	0.0644	0.2918	0.2822	-0.2662	-0.4265	-0.4445	-0.157	0.1667	0.3636	0.2898	-0.0323	0.0608	0.3179	0.0667	0.3773	-10.5582	-29.3056	48.3223
11	1.8459	2.1342	-0.9347	3.634	-3.6017	6.2143	0.0739	-0.0555	-0.2301	-0.2215	-0.0624	0.1107	0.2347	0.2165	-0.0255	0.3251	0.058	0.0702	0.2751	0.0227	0.2625	-7.802	-46.1695	57.211
12	1.4843	-0.5481	0.0047	2.8423	-0.3922	-0.0047	-0.0343	0.1607	-0.1983	0.0753	-0.1773	0.2536	0.3042	0.0451	0.1818	0.3354	0.0325	0.011	0.2877	0.0144	0.1966	-17.2257	-42.537	55.7203
13	1.5339	-1.208	-0.4037	5.1512	1.3504	2.2801	0.13	0.206	0.1883	-0.433	-0.1664	-0.225	0.0401	0.1811	0.0569	0.3064	0.0154	0.0128	0.334	0.0726	0.2931	-17.3133	-32.5767	51.1463
14	2.616	2.6575	-1.0142	8.777	-0.6205	0.5477	-0.0074	0.0976	-0.1	0.036	-0.0219	-0.1802	0.0563	0.1588	0.0801	0.2523	-0.0108	0.0061	0.2964	0.0451	0.2494	-13.7887	-38.2746	64.0953
15	3.4869	1.7071	2.4168	4.9545	3.9795	4.5617	0.2678	-0.091	0.2458	0.33	-0.4714	-0.3488	-0.2395	-0.161	0.1416	0.346	0.0023	0.0316	0.2903	0.039	0.296	-15.6778	-33.179	62.8503
16	0.7307	-0.4588	-0.9717	3.5214	-0.9315	1.7636	0.1068	-0.0571	0.028	-0.0118	-0.2962	-0.2064	0.0922	0.2909	0.1377	0.2621	0.0623	0.0072	0.3327	0.0811	0.4212	-9.7301	-44.4517	59.1589
17	1.641	-0.1152	-0.4372	5.4338	-3.3818	5.7016	-0.0695	0.0296	0.1107	-0.0121	0.0823	-0.2373	-0.0651	0.3029	0.3327	0.1833	-0.0114	0.0509	0.3573	0.017	0.4439	-3.7973	-36.3637	57.6488
18	8.3831	-1.7999	-0.7528	2.1693	-0.2574	1.9949	-0.4146	-0.4954	-1.1129	0.1818	0.215	0.1194	-0.0387	-0.2489	0.192	0.3589	-0.0386	0.0049	0.3033	-0.0294	0.2399	-35.4516	-27.7026	24.194
19	3.3194	0.9898	1.8046	2.1584	1.0212	2.2555	0.0132	-0.1802	0.1821	0.1231	-0.1897	0.0365	-0.0527	-0.2131	0.189	0.3196	-0.0191	0.0372	0.304	-0.0406	0.2401	-32.846	-23.3541	20.1365
20	0.3479	-0.7496	-0.3411	6.8377	-0.7063	7.0919	0.0332	-0.2363	-0.1505	0.1368	0.0065	0.6849	-0.0836	-0.5336	-0.0154	0.233	-0.0539	0.0335	0.3924	-0.0016	0.3786	-47.6923	-35.44	13.5254
21	3.0715	1.0451	-0.9332	1.5609	-0.9871	0.8401	-0.0013	-0.2289	-0.0032	0.1184	-0.0148	0.0314	-0.0151	-0.0361	0.0503	0.3266	-0.0165	0.0134	0.2832	0.008	0.2541	-30.454	-32.4338	17.6019
22	4.3606	-5.4271	-1.7229	6.7378	2.0585	5.7835	-0.0051	0.2161	0.4193	0.1106	-0.2532	-0.63	-0.1371	0.1322	0.1773	0.2891	-0.0478	-0.01	0.2921	0.0183	0.3751	-15.8097	-19.0725	10.8367
23	4.4834	3.0615	1.1654	2.4217	1.1076	2.0727	0.002	0.0772	-0.2946	-0.2724	0.0998	-0.4151	-0.1531	-0.0385	-0.0773	0.2195	-0.0067	0.0137	0.2347	0.0125	0.239	-33.439	-29.4677	5.0995
24	2.7124	2.1542	-1.8588	3.0225	-3.0418	3.5244	-0.2688	-0.0928	-0.0338	-0.2823	0.0578	-0.3308	0.01	0.0566	0.2329	0.2338	-0.0121	0.0231	0.207	-0.049	0.2448	-28.5448	-27.5002	6.4811
25	1.7499	0.8425	0.9562	2.1508	1.1215	3.7587	-0.067	0.0692	-0.0208	-0.1695	0.0701	0.2092	-0.1227	-0.2707	-0.014	0.1988	0.0001	0.034	0.3059	0.0155	0.2857	-40.7147	-30.3824	10.1911
26	2.1837	1.2008	0.3524	3.4581	2.5695	3.7388	-0.0365	-0.2773	0.7351	0.0818	-0.4927	0.599	-0.1133	-0.6559	0.7071	0.3392	0.0948	-0.0511	0.2493	0.0219	0.3155	-38.6953	-20.6293	11.6542
27	1.7812	0.6362	-1.6103	1.479	0.4499	2.3735	-0.207	0.3225	-0.5852	-0.2913	0.0894	-0.0673	0.183	0.0965	0.0203	0.5135	0.0376	0.0276	0.3354	0.054	0.3034	-52.5028	18.1982	47.4353
28	3.9861	-1.0064	1.2334	2.3855	-0.4401	1.8333	-0.1368	0.3082	0.1409	-0.1733	-0.0003	0.0529	-0.2596	0.1532	0.1644	0.406	-0.0327	0.0039	0.2909	0.0334	0.2394	-55.5545	22.9391	51.3527
29	0.4186	0.1417	0.6818	5.057	0.2575	9.2038	-0.1131	0.0624	-0.1328	-0.0773	-0.0303	-0.3646	0.3006	0.5131	0.0622	0.2237	0.0253	0.0694	0.3286	0.0508	0.2948	-40.2446	11.0868	58.0155
30	2.096	-0.5722	-0.5391	0.9657	0.831	0.6379	0.0162	0.2716	0.0453	-0.1809	-0.0266	0.0173	-0.1989	0.1029	0.0076	0.3905	-0.0187	-0.0055	0.2969	0.0196	0.251	-57.509	13.8457	54.0073
31	6.1881	5.1712	-0.41	4.3337	-0.5899	2.747	-0.0344	-0.1684	0.4817	-0.1785	0.1157	0.7991	-0.0377	-0.106	0.0113	0.32	0.0646	-0.0654	0.3154	0.021	0.4091	-72.2616	26.972	60.8068
32	4.5336	-4.8471	1.0371	9.3516	-0.7497	1.6331	-0.1093	-0.006	-0.2671	0.4663	0.1434	0.1936	-0.0081	0.151	0.0012	0.2689	-0.0249	0.0407	0.259	-0.0035	0.2353	-54.4811	17.2606	66.2911
33	3.5869	-2.6914	-2.0359	4.5082	3.8635	3.6274	-0.1194	0.0064	-0.0109	0.1351	-0.1121	0.1484	0.0046	-0.0063	0.2678	0.2723	0.0187	0.0045	0.2287	0.0132	0.2097	-59.4399	18.7807	65.1113
34	2.1514	-1.3893	0.5679	3.0716	-1.7391	1.9625	-0.1191	0.0738	0.2074	-0.0111	0.0406	-0.1598	-0.2919	0.1946	0.0807	0.3319	-0.0389	-0.0065	0.3086	0.0034	0.3127	-48.4847	20.5751	60.7062
35	5.7491	-2.0811	-0.3785	3.4307	0.1162	3.2977	-0.283	-0.8879	0.235	0.2618	0.1182	-0.2666	0.0877	0.3143	0.1344	0.3654	-0.0099	-0.045	0.2624	0.0247	0.2579	-6.8804	-43.2795	24.4173
36	4.0159	0.661	-1.1407	2.0875	-0.4411	2.2579	-0.2318	-0.2325	-0.007	-0.0347	-0.0227	-0.288	0.2657	0.2297	0.2121	0.2888	0.0048	-0.0439	0.2856	0.0455	0.3134	-7.5529	-46.8188	18.7762
37	0.0401	-0.4628	-0.3843	3.1414	-0.4568	4.4915	-0.0933	-0.1725	0.0085	0.0315	-0.0022	-0.4193	-0.16	0.333	0.076	0.2488	-0.0701	-0.0556	0.4659	0.0254	0.4307	7.1169	-34.5521	13.3273
38	2.9564	0.8004	1.0067	2.0986	0.8814	1.0537	-0.0705	-0.2194	-0.132	0.1869	-0.0045	0.0019	0.0065	-0.0281	0.0741	0.2459	-0.0048	-0.0078	0.2359	0.0371	0.2555	-10.5997	-37.5381	17.4042
39	5.291	-5.6532	2.8607	6.0242	-3.1972	3.2071	0.1415	0.534	-0.416	-0.0378	-0.1418	0.4515	0.2397	0.1245	-0.0016	0.271	-0.0478	-0.0017	0.2644	-0.01	0.3186	-25.1876	-51.1075	10.7514
40	5.1463	3.7181	-0.8724	7.7066	-1.4504	1.8268	0.0284	-0.1479	0.2146	-0.5114	-0.1635	-0.0002	0.06	0.2418	0.1271	0.2571	0.0051	-0.0194	0.3135	0.0014	0.2619	-7.4929	-40.4978	5.1173
41	3.3375	2.2026	2.7143	5.2651	4.1687	3.8136	-0.0891	-0.1202	-0.1321	-0.2238	-0.007	-0.0598	0.0796	0.0327	0.1561	0.2639	-0.0132	0.0091	0.2958	0.0384	0.2963	-12.364	-42.4479	6.5058
42	2.3766	0.7572	-0.5929	1.6029	-1.091	3.7441	-0.1633	0.0416	-0.0556	-0.0531	0.1372	-0.0555	0.2423	0.3547	0.0036	0.199	0.0197	-0.0076	0.3066	0.0153	0.3559	-0.169	-39.5922	10.2681
43	5.4904	2.3029	-2.1962	3.6743	-2.8854	2.8788	-0.2211	-0.348	-0.306	-0.0057	-0.1804	-0.5148	0.3069	0.3882	0.5511	0.3382	0.0631	0.0291	0.2308	-0.0239	0.3837	-2.8175	-48.9638	11.8418
44	9.184	1.9613	3.2131	2.589	0.2885	4.0118	-0.5622	0.3829	0.835	-0.3153	0.1057	0.3983	-0.1665	-0.4623	0.3266	0.5036	0.0031	-0.0346	0.3819	-0.0849	0.3601	-0.5563	3.9562	47.383
45	2.6238	-0.6163	0.2279	1.6293	-0.0515	1.8949	-0.0613	0.2988	-0.0267	-0.24	-0.1179	0.1547	0.244	-0.1812	0.1797	0.3853	-0.0472	-0.0534	0.3358	-0.0573	0.2863	2.0616	-0.5885	51.5395
46	0.3532	0.8303	-0.7597	4.8368	-0.5363	7.3528	-0.079	0.4274	0.0831	-0.0318	0.0949	0.5856	-0.2117	-0.6204	-0.0553	0.2857	0.0537	-0.0904	0.4441	-0.0392	0.4339	-12.9219	11.317	58.1577
47	3.0939	-0.233	0.9345	2.1331	-0.9769	0.6467	-0.2247	0.31	0.1227	-0.1873	-0.0193	0.0219	-0.099	0.1421	0.2188	0.3336	0.0056	-0.022	0.2825	-0.0184	0.249	4.3477	8.5173	54.0688
48	8.8356	6.6658	2.2276	5.0986	2.2225	5.4117	0.1434	-0.142	-0.7109	0.6027	-0.0679	-0.842	0.2779	0.3572	-0.1347	0.3368	0.0688	0.0043	0.2904	0.0267	0.3559	19.1443	-4.662	60.8203
49	4.9317	-3.8864	-1.0111	5.7967	2.0242	3.0071	-0.0191	0.0885	0.237	0.3866	-0.103	-0.2788	0.0413	-0.1774	0.1491	0.248	-0.03	-0.0254	0.2239	0.0249	0.2099	1.3943	5.4651	66.5853
50	3.3433	-2.5599	2.7567	3.8317	-3.4503	4.4428	-0.1771	0.0694	-0.0442	0.4181	-0.0339	-0.0024	-0.1622	0.1477	0.1954	0.2886	0.0005	0.0252	0.2656	-0.0212	0.264	6.2844	3.5895	65.1814
51	1.7829	-1.85	-1.0084	2.7923	1.1733	2.9152	-0.1204	0.0244	-0.1986	0.2547	0.0722	0.4162	0.0684	-0.1626	0.1226	0.2113	-0.0184	-0.0154	0.2967	-0.0373	0.3816	-6.0305	6.2761	61.5107
52	5.9416	-3.4728	-3.5711	4.6627	3.5071	3.5417	-0.2976	0.3393	-0.2369	-0.1558	-0.1253	0.5086	0.2982	-0.3064	0.5325	0.4398	-0.0738	-0.0287	0.2761	0.0047	0.3988	-3.1945	-3.0388	59.8228
53	7.0976	4.1835	0.9435	5.3963	0.6604	2.7946	0.4608	-0.7614	0.3355	0.5389	-0.5999	0.0874	-0.0886	0.1086	0.1956	0.3389	-0.0542	0.0136	0.3831	-0.0123	0.2655	-45.858	15.6475	26.5642
54	5.9661	4.1796	-1.6525	7.0301	-3.412	4.0868	-0.2879	-0.2251	-0.4362	-0.1415	0.011	-0.6414	0.1287	0.2616	0.2053	0.3022	-0.0629	0.0234	0.2725	-0.0511	0.1708	-44.2707	11.885	25.0483
55	0.8004	0.1316	0.0218	1.2073	0.0953	0.9139	0.1059	-0.1381	-0.0252	0.2506	-0.1758	-0.0212	-0.0318	0.1162	0.0825	0.3024	-0.034	0.0024	0.324	0.0433	0.2763	-48.39	13.2714	17.2301
56	3.7639	-3.8951	-2.522	8.2888	4.3738	3.9943	0.1782	0.1848	-0.1473	-0.0913	-0.3128	0.0096	0.0861	0.0424	0.1052	0.262	0.01	-0.0227	0.3219	0.0345	0.2383	-49.9747	10.6356	8.235
57	1.7807	-0.7823	1.0558	4.8481	-1.5904	1.7643	0.0511	-0.0218	0.0499	0.174	-0.124	-0.1869	0.0743	0.2727	0.1083	0.1846	-0.0188	-0.002	0.2642	0.0111	0.2194	-41.6043	16.1619	13.4589
58	4.7079	-3.5142	-0.4107	4.0814	0.3267	2.714	0.6219	0.9524	0.0205	-0.7521	-0.6696	0.1991	-0.1834	-0.1375	0.0376	0.3421	0.0315	-0.0527	0.3774	-0.0128	0.35	-42.0942	-24.2598	45.1426
59	6.4414	-5.0957	-0.2708	6.8059	1.8669	3.1895	0.0372	0.0209	0.0405	-0.4385	-0.0974	0.0825	0.0178	-0.1	0.0591	0.4101	-0.044	0.0393	0.3018	-0.0145	0.2118	-41.0395	-32.2187	44.6564
60	1.089	-0.06	-0.174	1.2176	0.2618	1.4349	0.0093	0.1591	0.0332	-0.2077	-0.0861	0.0645	-0.09	-0.1716	0.0914	0.2631	0.0069	-0.0263	0.2881	-0.0119	0.2228	-39.7709	-26.6539	54.4441
61	2.8711	2.8643	-1.4201	6.6527	-3.7602	3.8181	0.1975	0.0581	-0.0423	0.4245	-0.2178	-0.0426	-0.0005	0.0484	0.0284	0.2656	0.0139	-0.0034	0.2624	-0.0294	0.2257	-37.9816	-29.4733	63.4705
62	1.9125	0.0447	0.6164	4.0443	1.764	2.2471	0.036	0.0753	-0.0029	0.0787	-0.0508	0.2304	0.1149	-0.3201	0.0025	0.2606	0.0198	-0.0211	0.2765	0.0026	0.2744	-46.2313	-24.1911	57.9821

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'A' AND (RESID 3 THROUGH 20 )
2	X-RAY DIFFRACTION	2	CHAIN 'A' AND (RESID 21 THROUGH 32 )
3	X-RAY DIFFRACTION	3	CHAIN 'A' AND (RESID 33 THROUGH 46 )
4	X-RAY DIFFRACTION	4	CHAIN 'A' AND (RESID 47 THROUGH 135 )
5	X-RAY DIFFRACTION	5	CHAIN 'A' AND (RESID 136 THROUGH 163 )
6	X-RAY DIFFRACTION	6	CHAIN 'A' AND (RESID 164 THROUGH 200 )
7	X-RAY DIFFRACTION	7	CHAIN 'A' AND (RESID 201 THROUGH 222 )
8	X-RAY DIFFRACTION	8	CHAIN 'B' AND (RESID 3 THROUGH 20 )
9	X-RAY DIFFRACTION	9	CHAIN 'B' AND (RESID 21 THROUGH 35 )
10	X-RAY DIFFRACTION	10	CHAIN 'B' AND (RESID 36 THROUGH 60 )
11	X-RAY DIFFRACTION	11	CHAIN 'B' AND (RESID 61 THROUGH 77 )
12	X-RAY DIFFRACTION	12	CHAIN 'B' AND (RESID 78 THROUGH 99 )
13	X-RAY DIFFRACTION	13	CHAIN 'B' AND (RESID 100 THROUGH 135 )
14	X-RAY DIFFRACTION	14	CHAIN 'B' AND (RESID 136 THROUGH 163 )
15	X-RAY DIFFRACTION	15	CHAIN 'B' AND (RESID 164 THROUGH 179 )
16	X-RAY DIFFRACTION	16	CHAIN 'B' AND (RESID 180 THROUGH 200 )
17	X-RAY DIFFRACTION	17	CHAIN 'B' AND (RESID 201 THROUGH 221 )
18	X-RAY DIFFRACTION	18	CHAIN 'C' AND (RESID 4 THROUGH 20 )
19	X-RAY DIFFRACTION	19	CHAIN 'C' AND (RESID 21 THROUGH 66 )
20	X-RAY DIFFRACTION	20	CHAIN 'C' AND (RESID 67 THROUGH 86 )
21	X-RAY DIFFRACTION	21	CHAIN 'C' AND (RESID 87 THROUGH 123 )
22	X-RAY DIFFRACTION	22	CHAIN 'C' AND (RESID 124 THROUGH 135 )
23	X-RAY DIFFRACTION	23	CHAIN 'C' AND (RESID 136 THROUGH 163 )
24	X-RAY DIFFRACTION	24	CHAIN 'C' AND (RESID 164 THROUGH 179 )
25	X-RAY DIFFRACTION	25	CHAIN 'C' AND (RESID 180 THROUGH 200 )
26	X-RAY DIFFRACTION	26	CHAIN 'C' AND (RESID 201 THROUGH 221 )
27	X-RAY DIFFRACTION	27	CHAIN 'D' AND (RESID 3 THROUGH 20 )
28	X-RAY DIFFRACTION	28	CHAIN 'D' AND (RESID 21 THROUGH 66 )
29	X-RAY DIFFRACTION	29	CHAIN 'D' AND (RESID 67 THROUGH 86 )
30	X-RAY DIFFRACTION	30	CHAIN 'D' AND (RESID 87 THROUGH 123 )
31	X-RAY DIFFRACTION	31	CHAIN 'D' AND (RESID 124 THROUGH 135 )
32	X-RAY DIFFRACTION	32	CHAIN 'D' AND (RESID 136 THROUGH 163 )
33	X-RAY DIFFRACTION	33	CHAIN 'D' AND (RESID 164 THROUGH 179 )
34	X-RAY DIFFRACTION	34	CHAIN 'D' AND (RESID 180 THROUGH 220 )
35	X-RAY DIFFRACTION	35	CHAIN 'E' AND (RESID 3 THROUGH 32 )
36	X-RAY DIFFRACTION	36	CHAIN 'E' AND (RESID 33 THROUGH 66 )
37	X-RAY DIFFRACTION	37	CHAIN 'E' AND (RESID 67 THROUGH 86 )
38	X-RAY DIFFRACTION	38	CHAIN 'E' AND (RESID 87 THROUGH 123 )
39	X-RAY DIFFRACTION	39	CHAIN 'E' AND (RESID 124 THROUGH 135 )
40	X-RAY DIFFRACTION	40	CHAIN 'E' AND (RESID 136 THROUGH 163 )
41	X-RAY DIFFRACTION	41	CHAIN 'E' AND (RESID 164 THROUGH 179 )
42	X-RAY DIFFRACTION	42	CHAIN 'E' AND (RESID 180 THROUGH 200 )
43	X-RAY DIFFRACTION	43	CHAIN 'E' AND (RESID 201 THROUGH 221 )
44	X-RAY DIFFRACTION	44	CHAIN 'F' AND (RESID 4 THROUGH 20 )
45	X-RAY DIFFRACTION	45	CHAIN 'F' AND (RESID 21 THROUGH 66 )
46	X-RAY DIFFRACTION	46	CHAIN 'F' AND (RESID 67 THROUGH 86 )
47	X-RAY DIFFRACTION	47	CHAIN 'F' AND (RESID 87 THROUGH 123 )
48	X-RAY DIFFRACTION	48	CHAIN 'F' AND (RESID 124 THROUGH 135 )
49	X-RAY DIFFRACTION	49	CHAIN 'F' AND (RESID 136 THROUGH 163 )
50	X-RAY DIFFRACTION	50	CHAIN 'F' AND (RESID 164 THROUGH 179 )
51	X-RAY DIFFRACTION	51	CHAIN 'F' AND (RESID 180 THROUGH 200 )
52	X-RAY DIFFRACTION	52	CHAIN 'F' AND (RESID 201 THROUGH 221 )
53	X-RAY DIFFRACTION	53	CHAIN 'G' AND (RESID 3 THROUGH 20 )
54	X-RAY DIFFRACTION	54	CHAIN 'G' AND (RESID 21 THROUGH 35 )
55	X-RAY DIFFRACTION	55	CHAIN 'G' AND (RESID 36 THROUGH 151 )
56	X-RAY DIFFRACTION	56	CHAIN 'G' AND (RESID 152 THROUGH 179 )
57	X-RAY DIFFRACTION	57	CHAIN 'G' AND (RESID 180 THROUGH 221 )
58	X-RAY DIFFRACTION	58	CHAIN 'H' AND (RESID 3 THROUGH 20 )
59	X-RAY DIFFRACTION	59	CHAIN 'H' AND (RESID 21 THROUGH 32 )
60	X-RAY DIFFRACTION	60	CHAIN 'H' AND (RESID 33 THROUGH 151 )
61	X-RAY DIFFRACTION	61	CHAIN 'H' AND (RESID 152 THROUGH 179 )
62	X-RAY DIFFRACTION	62	CHAIN 'H' AND (RESID 180 THROUGH 221 )

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