PDB-7rrj: Crystal structure of fast switching M159Q mutant of fluorescent p...

ID or keywords:

Entry

Database: PDB / ID: 7rrj

Title

Crystal structure of fast switching M159Q mutant of fluorescent protein Dronpa (Dronpa2)

Components

Fluorescent protein Dronpa

Fluorescence

Keywords

FLUORESCENT PROTEIN / Dronpa2

Function / homology

Green fluorescent protein, GFP / Green fluorescent protein-related /

Green fluorescent protein /

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

metal ion binding /

Fluorescent protein Dronpa

Function and homology information

Biological species

Echinophyllia sp. SC22 (invertebrata)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.2 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)	GM118044	United States
National Science Foundation (NSF, United States)	CHE-1740645	United States

Citation

Journal: J.Am.Chem.Soc. / Year: 2022
Title: Energetic Basis and Design of Enzyme Function Demonstrated Using GFP, an Excited-State Enzyme.
Authors: Lin, C.Y. / Romei, M.G. / Mathews, I.I. / Boxer, S.G.

History

Deposition	Aug 9, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 13, 2021	Provider: repository / Type: Initial release
Revision 1.1	Mar 23, 2022	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.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
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_main_chain_plane / pdbx_validate_rmsd_angle / pdbx_validate_torsion / 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	7rrj.cif.gz	736 KB	Display	PDBx/mmCIF format
PDB format	pdb7rrj.ent.gz	612.6 KB	Display	PDB format
PDBx/mmJSON format	7rrj.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/rr/7rrj ftp://data.pdbj.org/pub/pdb/validation_reports/rr/7rrj	HTTPS FTP

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Related structure data

Related structure data	7rrhC 7rriC 7rrkC 4utsS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6nqn-2 7rrj-2 6nqo-2 6nqs-1 6nqq-1 4ppl-d 7rri-2 7rrk-2 6nqn-1 4ppj-d 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

C: Fluorescent protein Dronpa

E: Fluorescent protein Dronpa

G: Fluorescent protein Dronpa

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

2

B: Fluorescent protein Dronpa

D: Fluorescent protein Dronpa

F: 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)	79.745, 85.789, 144.045
Angle α, β, γ (deg.)	90.00, 95.14, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Fluorescent protein Dronpa / Fluorescence Mass: 28988.604 Da / Num. of mol.: 8 / Mutation: M159Q 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.: 844 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.12 Å³/Da / Density % sol: 41.87 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, sitting drop / pH: 7.4 / Details: 0.1 M Tris-HCl pH 7.4, 0.1 M MgCl2, 18% PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 0.9795 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 18, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 2.198→37.742 Å / Num. obs: 96708 / % possible obs: 93.3 % / Redundancy: 12.4 % / B_iso Wilson estimate: 30.4 Å² / R_merge(I) obs: 0.268 / Net I/σ(I): 10.5
Reflection shell	Resolution: 2.2→2.28 Å / Redundancy: 11.5 % / R_merge(I) obs: 1.86 / Mean I/σ(I) obs: 1.2 / Num. unique obs: 6925 / % possible all: 68.4

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Processing

Software

Name	Version	Classification
PHENIX	1.13RC2_2986	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4UTS

4uts

Resolution: 2.2→36.89 Å / SU ML: 0.28 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 33.87 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.271	4600	5 %
R_work	0.242	-	-
obs	0.243	91976	93.3 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.2→36.89 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14054	0	0	844	14898

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	14803
X-RAY DIFFRACTION	f_angle_d	1.062	19986
X-RAY DIFFRACTION	f_dihedral_angle_d	6.229	12019
X-RAY DIFFRACTION	f_chiral_restr	0.076	2022
X-RAY DIFFRACTION	f_plane_restr	0.005	2605

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.2-2.2232	0.4028	126	0.3442	2368	X-RAY DIFFRACTION	87
2.2232-2.2494	0.424	124	0.3715	2365	X-RAY DIFFRACTION	84
2.2494-2.2768	0.3588	87	0.3263	1609	X-RAY DIFFRACTION	85
2.2768-2.3056	0.3454	137	0.3035	2618	X-RAY DIFFRACTION	89
2.3056-2.3359	0.3286	155	0.2728	2989	X-RAY DIFFRACTION	96
2.3359-2.3679	0.2734	160	0.2659	3041	X-RAY DIFFRACTION	99
2.3679-2.4018	0.2941	163	0.2616	3071	X-RAY DIFFRACTION	99
2.4018-2.4376	0.3323	162	0.2639	3099	X-RAY DIFFRACTION	99
2.4376-2.4757	0.2947	161	0.2756	3053	X-RAY DIFFRACTION	99
2.4757-2.5163	0.3102	163	0.2732	3089	X-RAY DIFFRACTION	99
2.5163-2.5596	0.3395	160	0.2703	3044	X-RAY DIFFRACTION	99
2.5596-2.6062	0.3531	162	0.2751	3070	X-RAY DIFFRACTION	99
2.6062-2.6563	0.2885	156	0.2678	3000	X-RAY DIFFRACTION	96
2.6563-2.7105	0.3246	154	0.2968	2899	X-RAY DIFFRACTION	94
2.7105-2.7694	0.3038	160	0.2647	3052	X-RAY DIFFRACTION	97
2.7694-2.8338	0.3231	154	0.2629	2943	X-RAY DIFFRACTION	95
2.8338-2.9047	0.274	160	0.2725	3038	X-RAY DIFFRACTION	98
2.9047-2.9832	0.2725	161	0.2585	3086	X-RAY DIFFRACTION	98
2.9832-3.0709	0.3322	163	0.2569	3093	X-RAY DIFFRACTION	98
3.0709-3.17	0.3108	162	0.2562	3057	X-RAY DIFFRACTION	98
3.17-3.2832	0.2685	158	0.2447	3017	X-RAY DIFFRACTION	97
3.2832-3.4146	0.2721	159	0.2458	3026	X-RAY DIFFRACTION	97
3.4146-3.5699	0.3254	157	0.247	2963	X-RAY DIFFRACTION	95
3.5699-3.7579	0.2529	152	0.2303	2863	X-RAY DIFFRACTION	92
3.7579-3.9931	0.212	154	0.2236	2934	X-RAY DIFFRACTION	94
3.9931-4.3011	0.2482	158	0.2002	2991	X-RAY DIFFRACTION	95
4.3011-4.7331	0.1872	157	0.1886	2979	X-RAY DIFFRACTION	95
4.7331-5.4163	0.2064	156	0.193	2937	X-RAY DIFFRACTION	93
5.4163-6.8174	0.2388	161	0.2154	3056	X-RAY DIFFRACTION	97
6.8174-36.89	0.2059	158	0.2115	3026	X-RAY DIFFRACTION	93

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	7.9685	0.3302	-1.2371	2.7857	0.2502	1.8984	0.1564	0.3831	-0.3593	-0.3817	-0.2033	-0.5036	-0.2331	0.5645	-0.0945	0.3942	-0.0633	0.0024	0.528	0.0782	0.3238	29.344	17.598	48.072
2	2.9246	0.0291	0.2373	1.381	0.4157	0.954	0.0299	0.1821	0.0503	-0.1252	-0.1023	-0.1085	-0.0873	0.3072	0.0809	0.2896	-0.0488	0.0232	0.318	0.035	0.2408	27.275	17.009	54.333
3	4.2077	0.606	0.5531	9.1833	-1.8409	5.7176	-0.4164	-0.0261	1.3141	0.1125	0.0162	0.7413	-0.5394	-0.3337	-0.0042	0.2404	0.062	-0.0778	0.1729	0.0238	0.402	7.729	25.505	61.764
4	2.751	-3.3447	0.6018	4.8119	-1.5885	0.9938	-0.0184	0.0797	-0.05	0.1729	-0.0678	0.5029	-0.2487	0.3053	0.09	0.2719	-0.0488	-0.0212	0.3343	-0.0909	0.3201	26.164	16.313	67.292
5	4.3572	-2.5956	-1.5269	4.3204	2.9668	2.7815	-0.129	-0.2129	-0.1921	0.0737	0.0705	0.1377	-0.0746	0.2386	-0.0061	0.313	-0.0387	0.0433	0.2913	0.0223	0.2394	27.415	12.87	64.62
6	1.8601	-2.2948	2.4234	2.8157	-3.2421	3.7456	0.072	-0.2018	0.4636	-0.1269	-0.1734	-0.3407	-0.1958	0.1283	0.2283	0.3535	-0.1527	0.0235	0.3802	-0.0076	0.322	29.487	25.816	60.162
7	5.3987	0.3536	-1.2119	2.0193	-0.376	1.183	-0.1925	0.3068	-0.2934	-0.3807	-0.0608	-0.2144	0.0292	0.3911	0.0281	0.3486	-0.0659	0.1067	0.4655	0.1051	0.1838	34.957	21.012	-23.719
8	1.0898	0.1886	-0.2977	1.038	-0.3736	1.894	0.0081	0.3289	-0.046	-0.1107	-0.0051	0.0657	-0.1436	0.1597	-0.007	0.2646	-0.0053	0.0199	0.2285	0.0474	0.2591	31.981	20.831	-15.194
9	3.6937	-3.1431	-0.9314	3.9299	1.1722	1.9327	-0.0939	0.1833	0.0693	0.1392	-0.0926	-0.0973	0.0377	-0.0295	0.2209	0.2809	0.0032	0.0328	0.2017	0.0648	0.2745	33.246	16.933	-6.418
10	3.676	-1.4609	1.8887	4.8203	-3.2564	4.5198	-0.1555	0.1174	0.7541	-0.1364	-0.1217	-0.4053	-0.3804	0.4505	0.2366	0.3637	-0.1108	0.0173	0.2774	-0.0366	0.2689	35.686	29.119	-11.684
11	4.7152	3.9496	-1.0842	7.3586	-2.0258	3.1329	0.2697	-0.6082	-0.2201	0.3494	-0.3794	0.0572	0.2135	-0.007	-0.0193	0.3406	-0.0969	0.0802	0.444	-0.0024	0.2797	-1.564	1.841	99.022
12	1.1556	0.3645	1.4701	1.3377	0.9328	2.0541	0.4148	-0.8676	-0.01	0.1207	-0.3293	0.3824	-0.2603	-0.612	0.117	0.4904	-0.1798	0.1411	0.6296	-0.0675	0.2003	-5.245	5.546	97.831
13	2.417	0.4704	-0.1189	5.5432	-2.6905	1.3929	-0.1397	-0.1931	0.0388	-0.0161	0.4788	-0.1051	-0.0023	-0.3743	-0.2157	0.3677	-0.1437	0.0461	0.4898	-0.0678	0.287	-0.978	9.284	91.441
14	1.9743	0.2761	-0.2295	3.2711	-0.117	1.6864	0.129	-0.2041	-0.1013	0.193	-0.1776	-0.0061	0.2864	-0.2505	0.0451	0.3037	-0.056	0.0155	0.3744	-0.0009	0.2178	2.206	2.519	88.108
15	6.2343	-5.0057	2.0109	4.0965	-2.1568	4.6519	0.5541	0.5027	-0.2031	-0.3094	-0.5772	0.1422	0.5574	-0.2269	0.0526	0.2923	-0.0205	0.0908	0.3169	0.0186	0.3509	1.945	4.792	79.889
16	1.7957	-0.8029	1.0474	3.1954	-2.4235	5.284	-0.0163	0.1381	0.2907	0.4079	-0.2134	-0.2245	-0.4697	-0.1915	0.185	0.3498	-0.0779	0.1172	0.3981	-0.0577	0.2201	2.485	8.311	81.149
17	2.202	0.11	1.0945	1.699	0.3714	1.7844	0.1595	-0.2433	-0.2982	-0.382	0.1054	0.265	0.1132	-0.1756	-0.1987	0.3877	-0.1731	0.0905	0.398	0.0387	0.2999	-2.833	-3.064	84.989
18	0.792	0.0122	0.5115	0.0583	0.1846	0.3374	-0.0358	-0.2081	0.0383	-0.2467	-0.23	0.5394	-0.1912	-0.5349	0.1398	0.4979	-0.0756	0.0973	0.5761	-0.033	0.3503	-11.062	1.899	84.205
19	3.5927	0.5547	-0.9716	2.5722	-0.4915	3.071	0.278	-0.3803	0.0041	0.339	-0.347	0.4038	0.3636	-0.3593	0.0116	0.3186	-0.1342	0.0837	0.3672	-0.0472	0.2347	5.1	7.083	27.552
20	1.2629	0.2781	-0.0018	2.0249	0.3455	0.7646	0.0371	-0.1259	0.0539	0.1131	-0.0769	0.0598	0.0377	-0.2463	0.0352	0.2326	-0.08	0.0352	0.2621	-0.0209	0.2756	6.928	6.08	16.013
21	1.6293	0.8535	1.1955	1.8753	0.7651	1.4374	-0.1583	-0.1453	0.2095	0.5795	0.1804	-0.1203	0.2053	-1.1957	0.328	0.0628	-0.4261	0.2241	0.4871	0.038	0.4324	-4.463	4.874	12.635
22	4.1557	2.1632	0.9548	2.2821	0.0407	3.4212	0.3847	-0.6137	0.166	0.2358	-0.4293	0.0886	-0.1164	0.436	0.0296	0.3644	-0.1356	-0.0264	0.4699	-0.0142	0.21	28.257	16.496	99.337
23	4.4007	4.1204	-3.8209	4.2072	-3.5953	3.2461	0.3544	-0.1125	0.1251	0.4714	-0.3174	0.0601	-0.6212	0.5576	0.1194	0.4609	-0.1089	-0.0453	0.6953	0.1438	0.2975	34.673	17.093	96.735
24	1.9595	-0.0476	0.6214	2.8997	-0.1364	0.9092	0.2736	0.0756	0.0292	0.5182	-0.2429	0.0125	-0.3195	0.3596	0.0036	0.3239	-0.1495	-0.031	0.3556	0.074	0.1973	27.693	10.54	91.803
25	1.8201	0.8581	-0.2873	2.9877	0.2014	2.1047	0.0738	-0.0842	0.241	0.1461	-0.3315	0.0611	-0.3723	0.2522	0.174	0.2773	-0.0831	-0.0659	0.3315	0.037	0.1964	25.493	24.254	87.143
26	3.6703	3.2163	1.9729	6.743	4.1357	5.9419	0.0979	-0.3398	0.2192	0.2841	-0.2399	0.4323	-0.2965	0.1592	-0.0075	0.3165	-0.0933	-0.0052	0.3828	0.1178	0.211	22.412	18.39	96.697
27	1.0537	1.6463	-0.5413	5.5694	-0.8761	1.9771	0.1883	-0.0826	-0.1108	0.2027	-0.3486	-0.0392	-0.0165	0.4351	0.1431	0.2032	0.0231	0.0082	0.2853	0.055	0.2113	25.22	9.088	82.346
28	2.6754	-3.7355	-1.5924	8.3776	2.7624	2.6789	0.1238	0.1477	0.1515	0.1588	-0.1545	0.0052	0.2186	0.0736	0.0868	0.3354	-0.1411	-0.0011	0.3333	0.0306	0.2461	24.526	13.358	80.704
29	2.7014	-1.3979	-0.0377	3.8053	-0.8532	1.0654	-0.0683	-0.4795	0.4905	-0.3283	0.1695	-0.7416	-0.1476	0.2066	-0.126	0.3364	-0.1049	-0.0513	0.3782	-0.0163	0.2803	29.705	23.199	84.976
30	1.5678	-0.5924	-0.2049	0.3233	0.2137	0.3636	0.2001	-0.2159	-0.1019	0.3687	-0.218	-0.1536	-0.4657	0.9545	0.1222	0.4237	-0.121	-0.0467	0.4605	0.0198	0.314	37.921	18.401	84.299
31	2.5394	1.3745	0.6672	4.1573	1.1662	2.2676	0.0762	-0.1844	-0.0272	0.2871	-0.0188	-0.1084	-0.1055	0.3363	0.0416	0.2499	-0.0371	-0.0183	0.3052	0.017	0.2059	35.837	17.316	24.813
32	1.1634	0.42	-0.6465	2.5192	0.114	1.2008	0.1678	-0.2129	0.1192	0.3247	-0.2002	0.1398	-0.1888	0.1893	0.1049	0.3882	-0.1331	-0.0171	0.3362	-0.0326	0.2884	30.569	25.045	19.223
33	3.2773	-0.5242	0.6899	3.8907	-0.7411	1.9919	0.1864	-0.089	-0.1238	0.1795	-0.2373	-0.2337	0.1947	0.3086	-0.0603	0.1753	-0.0337	-0.0023	0.2406	-0.064	0.1582	31.526	12.025	10.628
34	3.4202	-3.1452	-3.8233	3.514	3.8816	4.4099	0.128	-0.1239	-0.0256	-0.5719	0.0643	-0.014	-0.3751	0.0454	-0.0614	0.1636	-0.0226	-0.0269	0.2431	0.003	0.2295	30.787	16.598	8.855
35	1.1973	-0.2979	0.3831	2.4883	-1.8445	2.4209	0.0616	0.0038	0.1349	0.0535	-0.2985	-0.5221	0.0083	0.4632	0.1613	0.2376	-0.1226	-0.0156	0.2687	-0.0296	0.2993	38.587	21.402	16.447
36	0.002	0.0315	-0.064	0.1709	-0.3915	0.8591	-0.5437	0.0514	0.5012	0.4855	-0.3987	0.1589	-0.0861	0.034	0.1231	0.5577	-0.3309	-0.0811	0.5361	-0.066	0.5995	47.796	35.403	-2.443
37	4.0597	-0.1317	0.0293	1.4573	-0.4879	2.8012	-0.1872	0.9978	-0.2557	-0.1729	0.2259	0.1388	0.3484	-0.126	-0.2144	0.3513	-0.0939	-0.0035	0.3344	0.0063	0.3355	-1.43	2.249	48.092
38	4.8887	-0.6051	0.7485	1.2401	-0.2264	1.1979	-0.1849	0.0172	-0.1252	-0.0323	-0.062	0.1731	0.3484	-0.2756	0.2414	0.4256	-0.1432	0.0012	0.3724	-0.0758	0.2723	2.493	-2.4	52.043
39	2.1244	-0.2529	0.0897	5.4246	-0.1732	6.9991	-0.1789	0.2033	0.2858	-0.0814	0.1547	0.823	0.0408	-0.4907	0.0068	0.2287	-0.0408	-0.0594	0.5016	-0.0137	0.4034	-13.668	8.579	58.503
40	6.9042	-6.1996	6.6405	5.8196	-5.8384	7.1624	-0.1622	0.2871	0.0825	0.4411	-0.0335	0.0802	-0.3286	0.013	0.1719	0.3252	-0.0199	0.0385	0.2305	-0.0488	0.2586	7.132	6.416	61.838
41	5.2448	-1.3242	3.9812	2.7149	-1.8602	5.2418	-0.1513	0.5724	-0.0334	-0.4283	0.0149	-0.0521	0.1098	-0.0105	0.1313	0.3147	-0.0553	0.0439	0.2652	-0.0503	0.3008	1.769	6.93	50.384
42	9.1697	5.4398	-1.3018	6.5535	-1.3692	6.716	-0.5644	0.057	-0.5339	0.0205	0.2059	-0.7905	0.609	0.586	0.2817	0.2712	0.1342	-0.0069	0.3084	-0.0698	0.3977	19.203	-5.347	61.996
43	2.5219	-3.47	-0.2085	5.162	1.1796	1.3265	-0.0654	0.0315	0.0339	0.1087	-0.0497	-0.2449	0.3957	-0.2519	0.1256	0.3493	-0.0561	0.0382	0.3028	0.0036	0.2453	0.892	3.611	67.276
44	3.5017	-2.0036	0.7557	3.8275	-2.0897	2.7949	0.0742	0.1364	-0.0171	-0.1695	-0.2981	0.2843	0.1857	-0.1925	0.2562	0.3671	-0.0357	-0.012	0.2681	-0.0913	0.2447	-0.403	7.306	64.49
45	1.8078	-1.7039	-1.198	1.7935	0.5796	1.7565	0.133	-0.0113	-0.761	0.2086	-0.3024	0.5904	0.8003	-0.5334	0.3947	0.4632	-0.2408	-0.0139	0.4421	-0.0563	0.4209	1.034	-7.497	58.312
46	0.9627	-0.3674	-0.234	0.3763	-0.2432	0.7251	0.0486	-0.1044	-0.4322	-0.1602	0.0672	0.6634	0.4079	-0.4719	0.0694	0.1941	-0.3536	0.0621	0.4294	-0.2341	0.5069	-6.928	-3.682	62.401
47	7.1373	0.5508	1.4644	2.315	-0.2582	3.642	-0.0232	0.7769	0.3235	-0.1658	-0.0752	0.2151	-0.3469	-0.5977	0.1483	0.4657	0.0153	-0.0357	0.3752	-0.0585	0.2291	5.079	5.13	-23.673
48	9.2047	-0.1939	-0.7682	2.334	-0.0525	2.1092	-0.352	0.4295	-0.2623	-0.3933	0.3356	0.1402	0.5729	-0.231	0.0219	0.4165	-0.0164	-0.0245	0.3098	-0.0287	0.2901	9.373	0.247	-20.06
49	1.5638	0.4715	0.0604	1.5255	-0.4265	1.0766	-0.0245	0.1394	0.0216	-0.1585	-0.0186	0.1195	0.126	-0.2055	0.0181	0.2197	0.0155	-0.0317	0.212	-0.023	0.247	7.432	7.764	-12.794
50	7.3044	-5.1875	4.0455	4.7516	-4.461	4.4732	-0.194	-0.2257	0.0276	0.2884	0.1785	0.2809	-0.0804	0.0272	-0.0166	0.2693	-0.0186	0.0092	0.2373	-0.0703	0.2833	11.159	5.46	-5.23
51	1.2039	0.3809	-0.7047	0.5606	0.9805	3.1901	-0.0424	-0.2945	-0.1405	0.0627	0.0493	0.3333	0.3123	-0.7015	0.1892	0.2356	-0.0975	-0.0584	0.2983	0.0085	0.4044	0.05	6.565	-9.786
52	4.368	-0.5448	-2.7924	4.1751	2.2951	4.6246	-0.0172	0.333	-0.58	-0.5282	-0.2365	0.2977	0.0722	-0.5005	0.1393	0.294	-0.0837	-0.0672	0.285	0.0115	0.3001	4.005	-3.035	-12.036

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 2:20 )
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 21:123 )
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 124:135 )
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 136:163 )
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 164:188 )
6	X-RAY DIFFRACTION	6	(CHAIN A AND RESID 189:220 )
7	X-RAY DIFFRACTION	7	(CHAIN B AND RESID 4:20 )
8	X-RAY DIFFRACTION	8	(CHAIN B AND RESID 21:151 )
9	X-RAY DIFFRACTION	9	(CHAIN B AND RESID 152:188 )
10	X-RAY DIFFRACTION	10	(CHAIN B AND RESID 189:220 )
11	X-RAY DIFFRACTION	11	(CHAIN C AND RESID 5:20 )
12	X-RAY DIFFRACTION	12	(CHAIN C AND RESID 21:46 )
13	X-RAY DIFFRACTION	13	(CHAIN C AND RESID 47:66 )
14	X-RAY DIFFRACTION	14	(CHAIN C AND RESID 67:151 )
15	X-RAY DIFFRACTION	15	(CHAIN C AND RESID 152:163 )
16	X-RAY DIFFRACTION	16	(CHAIN C AND RESID 164:179 )
17	X-RAY DIFFRACTION	17	(CHAIN C AND RESID 180:200 )
18	X-RAY DIFFRACTION	18	(CHAIN C AND RESID 201:226 )
19	X-RAY DIFFRACTION	19	(CHAIN D AND RESID 3:32 )
20	X-RAY DIFFRACTION	20	(CHAIN D AND RESID 33:200 )
21	X-RAY DIFFRACTION	21	(CHAIN D AND RESID 201:228 )
22	X-RAY DIFFRACTION	22	(CHAIN E AND RESID 2:32 )
23	X-RAY DIFFRACTION	23	(CHAIN E AND RESID 33:46 )
24	X-RAY DIFFRACTION	24	(CHAIN E AND RESID 47:66 )
25	X-RAY DIFFRACTION	25	(CHAIN E AND RESID 67:99 )
26	X-RAY DIFFRACTION	26	(CHAIN E AND RESID 100:123 )
27	X-RAY DIFFRACTION	27	(CHAIN E AND RESID 124:151 )
28	X-RAY DIFFRACTION	28	(CHAIN E AND RESID 152:179 )
29	X-RAY DIFFRACTION	29	(CHAIN E AND RESID 180:200 )
30	X-RAY DIFFRACTION	30	(CHAIN E AND RESID 201:228 )
31	X-RAY DIFFRACTION	31	(CHAIN F AND RESID 3:66 )
32	X-RAY DIFFRACTION	32	(CHAIN F AND RESID 67:123 )
33	X-RAY DIFFRACTION	33	(CHAIN F AND RESID 124:151 )
34	X-RAY DIFFRACTION	34	(CHAIN F AND RESID 152:179 )
35	X-RAY DIFFRACTION	35	(CHAIN F AND RESID 180:216 )
36	X-RAY DIFFRACTION	36	(CHAIN F AND RESID 217:228 )
37	X-RAY DIFFRACTION	37	(CHAIN G AND RESID 3:20 )
38	X-RAY DIFFRACTION	38	(CHAIN G AND RESID 21:66 )
39	X-RAY DIFFRACTION	39	(CHAIN G AND RESID 67:86 )
40	X-RAY DIFFRACTION	40	(CHAIN G AND RESID 87:99 )
41	X-RAY DIFFRACTION	41	(CHAIN G AND RESID 100:123 )
42	X-RAY DIFFRACTION	42	(CHAIN G AND RESID 124:135 )
43	X-RAY DIFFRACTION	43	(CHAIN G AND RESID 136:163 )
44	X-RAY DIFFRACTION	44	(CHAIN G AND RESID 164:188 )
45	X-RAY DIFFRACTION	45	(CHAIN G AND RESID 189:205 )
46	X-RAY DIFFRACTION	46	(CHAIN G AND RESID 206:220 )
47	X-RAY DIFFRACTION	47	(CHAIN H AND RESID 3:20 )
48	X-RAY DIFFRACTION	48	(CHAIN H AND RESID 21:66 )
49	X-RAY DIFFRACTION	49	(CHAIN H AND RESID 67:151 )
50	X-RAY DIFFRACTION	50	(CHAIN H AND RESID 152:179 )
51	X-RAY DIFFRACTION	51	(CHAIN H AND RESID 180:200 )
52	X-RAY DIFFRACTION	52	(CHAIN H AND RESID 201:219 )

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