PDB-7rrk: Crystal structure of fast switching M159E mutant of fluorescent p...

ID or keywords:

Entry

Database: PDB / ID: 7rrk

Title

Crystal structure of fast switching M159E 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: 1.929 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_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	7rrk.cif.gz	735 KB	Display	PDBx/mmCIF format
PDB format	pdb7rrk.ent.gz	609.4 KB	Display	PDB format
PDBx/mmJSON format	7rrk.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/7rrk ftp://data.pdbj.org/pub/pdb/validation_reports/rr/7rrk	HTTPS FTP

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Related structure data

Related structure data	7rrhC 7rriC 7rrjC 4utsS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2h8q-1 2gx0-d 1zux-d 2z6x-2 3cgl-1 2z6y-d 6nqk-2 6nqv-1 4izn-2 6nql-1 1zgq-2 4hq9-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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)	79.825, 85.732, 143.050
Angle α, β, γ (deg.)	90.00, 95.05, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Fluorescent protein Dronpa / Fluorescence Mass: 28989.588 Da / Num. of mol.: 8 / Mutation: M159E 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.: 1253 / 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: 2.1 Å³/Da / Density % sol: 41.5 %
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 16, 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: 1.929→39.284 Å / Num. obs: 139109 / % possible obs: 95.9 % / Redundancy: 12.5 % / B_iso Wilson estimate: 27.1 Å² / CC_1/2: 0.998 / CC star: 1 / R_merge(I) obs: 0.135 / R_pim(I) all: 0.039 / R_rim(I) all: 0.14 / Net I/σ(I): 10.8
Reflection shell	Resolution: 1.929→1.998 Å / Redundancy: 11.5 % / R_merge(I) obs: 1.7 / Mean I/σ(I) obs: 1.2 / Num. unique obs: 13363 / CC_1/2: 0.735 / CC star: 0.92 / R_pim(I) all: 0.5 / R_rim(I) all: 1.77 / % possible all: 92.7

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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: 1.929→37.73 Å / SU ML: 0.24 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 30.69 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.266	6927	5 %
R_work	0.2423	-	-
obs	0.2435	138652	95.89 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.929→37.73 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13882	0	0	1253	15135

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	14767
X-RAY DIFFRACTION	f_angle_d	1.06	19990
X-RAY DIFFRACTION	f_dihedral_angle_d	4.181	12033
X-RAY DIFFRACTION	f_chiral_restr	0.057	2029
X-RAY DIFFRACTION	f_plane_restr	0.004	2624

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 (%)
1.9293-1.9512	0.3547	215	0.3563	4075	X-RAY DIFFRACTION	89
1.9512-1.9742	0.3266	226	0.3013	4296	X-RAY DIFFRACTION	96
1.9742-1.9983	0.3155	226	0.2938	4307	X-RAY DIFFRACTION	94
1.9983-2.0235	0.3217	228	0.2991	4324	X-RAY DIFFRACTION	96
2.0235-2.0502	0.3237	228	0.2929	4338	X-RAY DIFFRACTION	95
2.0502-2.0783	0.3238	228	0.2863	4322	X-RAY DIFFRACTION	95
2.0783-2.1079	0.303	231	0.2857	4384	X-RAY DIFFRACTION	96
2.1079-2.1394	0.2801	225	0.2816	4293	X-RAY DIFFRACTION	94
2.1394-2.1728	0.3184	223	0.287	4221	X-RAY DIFFRACTION	93
2.1728-2.2085	0.3072	231	0.2776	4381	X-RAY DIFFRACTION	96
2.2085-2.2465	0.3163	229	0.2737	4365	X-RAY DIFFRACTION	96
2.2465-2.2874	0.2898	233	0.2773	4419	X-RAY DIFFRACTION	96
2.2874-2.3314	0.2987	229	0.275	4358	X-RAY DIFFRACTION	96
2.3314-2.3789	0.2966	231	0.271	4385	X-RAY DIFFRACTION	96
2.3789-2.4307	0.2871	231	0.2687	4377	X-RAY DIFFRACTION	96
2.4307-2.4872	0.2808	232	0.2691	4439	X-RAY DIFFRACTION	97
2.4872-2.5494	0.3308	232	0.2632	4412	X-RAY DIFFRACTION	97
2.5494-2.6183	0.3109	224	0.26	4283	X-RAY DIFFRACTION	94
2.6183-2.6953	0.2766	231	0.2619	4399	X-RAY DIFFRACTION	96
2.6953-2.7823	0.3198	235	0.2511	4462	X-RAY DIFFRACTION	97
2.7823-2.8817	0.2918	235	0.2509	4473	X-RAY DIFFRACTION	98
2.8817-2.9971	0.2716	237	0.2419	4483	X-RAY DIFFRACTION	98
2.9971-3.1334	0.2802	235	0.2356	4474	X-RAY DIFFRACTION	98
3.1334-3.2985	0.2528	237	0.23	4520	X-RAY DIFFRACTION	98
3.2985-3.5051	0.2772	229	0.2206	4337	X-RAY DIFFRACTION	94
3.5051-3.7755	0.2219	237	0.2144	4524	X-RAY DIFFRACTION	98
3.7755-4.1551	0.2294	238	0.211	4528	X-RAY DIFFRACTION	98
4.1551-4.7554	0.2009	239	0.1953	4538	X-RAY DIFFRACTION	98
4.7554-5.9879	0.2446	234	0.2144	4436	X-RAY DIFFRACTION	96
5.9879-37.73	0.227	238	0.2411	4572	X-RAY DIFFRACTION	96

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	1.8838	-1.4444	-0.3692	2.192	0.7847	2.0246	0.339	0.3148	-0.1138	-0.4033	-0.2835	-0.228	0.2486	0.1617	-0.1186	0.9634	0.2359	0.0469	1.1668	-0.045	0.3999	28.725	-0.755	44.177
2	0.7816	-0.8812	-0.0289	2.7094	-0.4854	1.7548	0.2614	0.4855	0.2728	-0.3886	-0.6889	-0.5268	-0.0583	0.4971	0.3666	0.9322	0.0257	-0.012	1.1087	0.0916	0.3661	30.483	6.513	46.873
3	1.4122	0.0283	0.2917	1.3826	-0.2253	0.1507	0.2389	0.2004	-0.0333	-0.1698	-0.3393	0.0702	0.0367	-0.051	0.0921	0.7975	0.04	0.0009	0.8531	-0.0213	0.3711	24.779	-0.6	56.838
4	1.1204	0.0525	0.3348	2.6392	-0.3893	2.4706	-0.1643	-0.0141	0.0015	0.1938	0.0373	-0.7775	-0.2092	-0.4749	-0.0545	0.6963	0.0678	0.0221	0.862	0.0579	0.4555	35.888	3.004	56.188
5	3.1944	-2.7828	-0.1821	6.0296	0.8218	2.3162	0.2039	0.4636	-0.4366	-0.2773	-0.3821	0.3046	0.2588	0.2217	0.1017	0.2346	0.0692	0.0601	0.2847	0.0219	0.3642	34.983	1.254	-27.052
6	2.9006	-2.0363	1.372	4.0776	-1.877	2.6629	0.1736	0.4446	0.0715	-0.1029	-0.2398	-0.1075	-0.0273	0.4175	0.0234	0.2049	0.0707	0.0763	0.3263	0.0297	0.2989	38.606	5.488	-25.877
7	1.3808	-0.1991	-0.0781	1.5235	-0.0862	1.2903	0.1049	0.1891	0.0096	-0.1939	-0.1579	-0.0555	0.0751	0.1772	0.0428	0.1436	0.0596	0.0352	0.1938	0.0187	0.2656	31.602	4.32	-16.84
8	1.2617	1.8473	1.2422	6.1215	1.8068	2.6268	0.2382	0.0872	0.1237	0.3563	-0.1919	-0.1024	0.0982	0.1643	-0.0688	0.1241	0.0437	0.0502	0.1592	0.0129	0.3153	31.319	6.852	-8.873
9	1.519	-0.3426	-0.1073	1.8664	-0.1665	1.2605	-0.0115	0.2529	-0.055	-0.1078	0.04	-0.2254	0.0804	0.2609	0.0096	0.1513	0.0616	0.0264	0.2706	0.0053	0.276	38.766	1.905	-15.944
10	1.1249	-0.5839	0.1927	0.2738	-0.0972	-0.0045	-0.4161	-0.7975	-0.8342	-0.1879	0.0785	0.2058	-0.2338	0.1964	0.3417	0.5846	0.2676	0.0665	0.5557	0.0859	0.4719	48.559	-11.559	2.663
11	1.4386	-0.4097	-0.359	1.4333	-0.4837	0.7289	-0.1242	-0.2699	0.1976	0.2666	0.035	0.1043	-0.1146	-0.5054	0.0863	0.7234	0.065	-0.0574	0.9406	-0.0485	0.3483	-2.338	16.012	89.956
12	2.0838	0.0624	-1.1501	1.0915	-0.8941	2.5419	-0.0894	-0.2797	-0.0098	-0.3066	-0.0047	-0.3028	0.3122	-0.4727	0.0031	0.7654	0.0382	0.0204	0.6473	-0.0161	0.343	7.229	10.897	80.96
13	1.4512	0.0655	0.1158	1.3795	0.5929	1.6883	-0.2891	-0.1497	0.0896	-0.0257	0.0418	-0.0604	-0.0299	-0.2936	0.1714	0.7423	-0.0023	-0.0746	0.795	-0.0022	0.3135	5.124	14.301	84.486
14	3.111	1.8218	1.5651	2.7894	2.0778	1.5699	0.108	-0.1282	-0.1495	-0.1112	-0.1065	-0.1461	0.5553	0.015	0.0605	0.6839	-0.0521	-0.0376	0.7315	-0.0268	0.3541	2.49	13.938	75.787
15	1.9528	0.2389	-0.299	1.6357	-0.4761	0.3847	-0.0202	0.1338	0.1589	0.1108	0.1207	0.0727	-0.1695	0.066	-0.0381	0.84	0.0153	0.0032	0.844	-0.0633	0.3029	-1.452	17.216	80.655
16	9.2344	-1.6365	-1.4114	2.3316	0.6868	3.0177	-0.2452	-0.8011	-0.2295	0.2816	0.1572	0.2633	-0.0011	-0.4257	0.0566	0.2362	0.0255	0.0266	0.2628	0.0148	0.225	4.199	17.871	23.496
17	1.3914	-0.0571	0.0525	1.5453	-0.0536	1.5743	0.0016	-0.1715	-0.0384	0.1907	-0.001	0.0517	-0.1255	-0.2238	0.0188	0.177	0.0117	0.0306	0.1838	-0.0247	0.2163	6.07	17.191	17.207
18	5.0314	-1.7141	-0.2263	2.2514	2.6073	3.8888	-0.0378	-0.0104	0.3934	-0.1661	0.0058	-0.2272	-0.5568	0.1911	-0.0587	0.2034	-0.0723	-0.0122	0.1603	-0.0365	0.3953	25.745	25.598	9.655
19	1.4429	1.4404	0.5625	1.8278	0.7232	1.2616	-0.08	-0.123	-0.0895	-0.4177	-0.0054	-0.0994	-0.2481	-0.2088	0.0563	0.093	0.0105	0.002	0.181	-0.0281	0.3027	7.407	17.369	4.526
20	2.1703	0.6625	-0.4734	2.5217	-1.078	2.1016	-0.0584	-0.0433	-0.0541	0.0483	0.032	0.1225	0.0987	-0.1872	0.0203	0.1228	-0.003	0.0244	0.16	-0.0689	0.2606	6.363	13.365	6.816
21	1.7659	1.0693	1.0002	2.7933	2.1186	3.4885	-0.015	-0.1265	0.2628	0.1455	0.0341	-0.0286	-0.2848	-0.312	0.093	0.1976	0.0832	0.0029	0.1622	-0.022	0.3058	4.021	26.059	11.408
22	0.3158	-0.4563	-0.6756	1.4473	0.3132	1.6181	-0.4762	-0.4122	0.2312	0.4184	0.3962	-0.3011	0.1395	0.2558	0.0702	0.777	0.1092	-0.1056	1.1054	0.0095	0.3974	26.116	-2.177	94.974
23	1.3184	0.0033	-0.4009	1.1222	0.584	1.9781	-0.1361	-0.221	0.0089	0.0697	-0.0037	-0.059	0.0768	0.2079	0.1216	0.7599	0.029	-0.1066	0.7713	0.0478	0.3662	25.576	-0.024	87.025
24	1.6042	0.5585	-0.4628	3.1954	-2.1899	1.4649	0.1016	-0.2992	-0.1389	0.4245	-0.1919	-0.7099	-0.1556	-0.5242	0.0487	0.8344	0.044	-0.0853	0.7268	-0.0174	0.3081	26.312	1.129	75.764
25	2.0441	0.5407	-0.7151	1.9072	-0.5352	1.8012	0.0117	-0.101	-0.274	0.1309	-0.1494	-0.2556	-0.0051	0.3349	0.1633	0.8072	-0.0322	-0.0485	0.8707	0.0409	0.375	28.763	-2.583	80.712
26	3.2407	-0.5052	-0.2615	2.6757	0.1132	3.01	-0.258	-0.758	0.1034	0.2986	0.135	-0.3252	0.1329	0.3705	0.0831	0.2409	0.0371	-0.0273	0.1809	0.025	0.2673	32.855	0.875	23.679
27	2.0668	0.0342	-0.1795	1.3092	0.0729	1.777	-0.0533	-0.2025	0.0552	0.2045	-0.0199	-0.1907	0.1313	0.2897	0.0552	0.1719	0.0228	-0.0257	0.1766	0.0256	0.2505	34.913	2.708	14.956
28	6.951	-0.1516	1.981	2.1832	0.101	2.8617	-0.2134	-0.2635	0.5272	0.3208	0.0236	-0.1651	0.0319	0.3853	0.2274	0.1984	-0.0025	-0.042	0.2029	-0.0083	0.2548	31.694	7.048	21.085
29	4.66	-3.4772	0.5253	3.3107	-2.5684	6.425	0.0946	0.1104	-0.5421	0.0664	-0.2247	0.5051	0.8653	-0.3885	0.1335	0.1774	-0.071	0.019	0.1597	0.0338	0.3259	13.998	-5.284	9.622
30	2.639	2.1453	-0.5321	1.9293	-0.1919	1.8682	-0.1002	-0.1017	0.0387	-0.2075	0.0399	0.1924	0.0687	0.234	0.0506	0.1045	0.0181	-0.0004	0.1737	0.0266	0.3506	32.54	3.416	4.423
31	2.9983	0.5622	1.1173	1.7653	1.0008	2.3808	-0.1325	0.1528	0.1016	-0.0269	0.0991	-0.3018	-0.1282	0.1941	0.0146	0.1315	0.0028	0.0104	0.1454	0.0415	0.2739	33.948	7.296	7.072
32	2.6599	0.8759	-1.2375	2.7301	-2.1626	3.5129	0.0281	-0.0623	-0.2301	0.1464	-0.0334	-0.1956	0.267	0.246	0.0701	0.2045	0.0749	-0.0286	0.1869	0.0077	0.3321	35.906	-5.683	11.411
33	1.4156	-0.6785	0.1658	1.2835	-0.546	0.4	0.1712	0.7714	0.1205	0.0581	-0.6089	0.1263	-0.2791	0.4819	0.2899	0.8617	0.102	-0.033	0.9776	-0.0112	0.3455	-0.916	12.673	43.96
34	0.7918	0.2523	-0.1861	0.1316	-0.2318	2.0078	0.3995	0.4595	-0.0321	-0.3936	-0.3566	0.1036	-0.0016	-0.7967	-0.0272	0.9404	0.0818	-0.0446	0.8799	-0.0572	0.2992	-3.594	8.013	48.027
35	1.9592	0.9915	0.1682	0.5046	0.1659	0.1682	0.123	0.1101	0.5356	-0.3753	0.0555	0.3238	-0.2728	-0.2282	-0.0995	1.0626	0.1662	-0.1907	0.7327	-0.017	0.2995	-4.641	23.996	56.389
36	1.0891	-0.2175	0.1034	1.1491	0.4486	0.1811	-0.0379	0.1592	0.1239	-0.0762	0.1945	-0.3911	-0.0921	-0.1738	-0.2584	0.7356	0.1418	-0.0045	0.9082	0.0808	0.3387	4.99	18.124	54.938
37	2.2077	-1.8386	1.1369	4.0746	-1.2483	1.9351	-0.1415	0.6347	0.1127	0.0468	-0.0022	-0.2854	-0.4728	-0.3708	0.0696	0.7894	0.1111	-0.0445	0.9076	-0.0318	0.3556	4.637	15.524	46.522
38	1.3363	-0.4226	0.1255	0.9553	0.2563	1.3868	0.0376	0.5066	-0.2755	0.182	-0.1157	-0.1437	0.1977	-0.2923	0.1034	0.796	-0.0183	-0.0582	0.9138	-0.0679	0.351	2.012	6.491	60.826
39	1.4771	2.7404	0.1801	5.7323	0.5353	0.0343	0.4198	0.1983	-0.0726	0.7465	-0.1415	0.0673	0.1037	-0.1391	-0.0861	0.777	-0.0595	-0.0232	0.8053	0.0183	0.3608	1.721	12.323	63.113
40	0.77	-0.0085	-0.0138	0.5419	0.3538	1.9501	0.0358	-0.127	-0.0884	-0.2693	-0.2263	0.1392	0.2917	0.3387	0.1472	1.1693	-0.0952	-0.1029	0.6732	0.0459	0.2412	3.287	10.215	61.595
41	2.3873	1.5366	1.546	4.5721	0.3559	2.073	0.1218	0.2581	0.3666	-0.018	-0.0951	0.5304	-0.1869	-0.3369	-0.0442	0.6605	0.0026	0.0136	0.8123	-0.0326	0.3378	-2.592	20.682	58.212
42	0.8629	0.4636	0.2307	0.2742	-0.0382	0.465	-0.1145	-0.3997	-0.0034	-0.4784	-0.0991	0.5156	-0.2118	-1.061	0.1723	0.9561	0.0482	-0.1677	1.3619	0.0343	0.4264	-10.446	13.777	57.226
43	3.5813	-2.4866	-0.0274	5.7111	-0.2799	1.5047	0.1503	0.4681	0.1923	-0.1881	-0.1633	-0.1169	-0.3024	-0.2632	0.0354	0.2892	0.1331	-0.0065	0.3269	0.0238	0.231	5.009	19.241	-27.127
44	3.1798	-1.7252	-1.7948	4.7074	2.0054	2.469	0.0095	0.4096	-0.027	-0.2465	-0.1376	0.1375	0.0915	-0.6031	0.1141	0.2262	0.0603	-0.059	0.3447	-0.0297	0.2053	1.631	14.553	-26.168
45	1.2589	-0.0875	-0.3446	1.5276	0.5056	1.2421	0.121	0.1356	0.0813	-0.2251	-0.149	-0.0215	-0.1683	-0.2057	0.0147	0.1539	0.0654	-0.0168	0.2124	0.0047	0.2298	7.19	19.41	-16.971
46	2.8221	-1.0314	0.7655	5.0621	-1.7108	2.9657	0.0813	0.3665	0.2169	-0.2861	-0.3707	-0.2479	-0.278	-0.1035	0.2138	0.2403	0.0874	-0.0076	0.2144	-0.0221	0.2108	10.948	18.392	-24.71
47	6.9742	2.6	-0.1939	2.6482	1.1036	2.955	0.1647	-0.0738	-0.5642	-0.0168	-0.1695	0.0605	0.6372	-0.1561	0.0048	0.2101	0.0008	-0.0262	0.1526	0.002	0.3977	10.116	-3.323	-13.38
48	0.8844	0.1712	-0.0306	1.9124	0.7445	1.5868	0.1242	-0.1124	0.1833	-0.1151	-0.1923	0.2473	-0.1553	-0.2348	0.07	0.1463	0.0561	0.0026	0.1748	0.0102	0.1928	7.521	18.728	-8.248
49	2.9627	3.0987	-0.5868	3.2388	-0.5675	0.2089	0.2301	-0.1275	-0.0442	0.0303	-0.273	-0.2203	-0.1307	-0.0519	0.0198	0.1468	0.0196	-0.0118	0.1866	-0.0312	0.3122	8.033	15.248	-8.092
50	2.4066	2.5792	-1.8621	6.4047	-3.0174	3.6234	0.2253	0.1521	-0.1322	0.2464	-0.153	-0.0464	0.0116	-0.1684	-0.0911	0.1321	0.0199	-0.0359	0.1577	-0.0133	0.233	9.04	12.465	-9.421
51	1.145	-0.2045	-0.1577	1.4727	0.5305	1.9109	0.0818	0.2015	0.0912	-0.0398	-0.13	0.1686	-0.0733	-0.3799	0.0759	0.123	0.0739	-0.0161	0.2622	0.0082	0.2782	1.31	18.95	-15.891
52	0.6733	-0.1702	0.069	0.0539	0.0232	0.0148	-0.1389	-0.1722	0.1703	-0.1108	-0.086	0.3531	0.1378	-0.5185	0.019	0.382	0.6932	-0.0467	0.7127	-0.209	0.4667	-8.889	31.884	2.337

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 4:20 )	A	4 - 20
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 21:61 )	A	21 - 61
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 65:188 )	A	65 - 188
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 189:220 )	A	189 - 220
5	X-RAY DIFFRACTION	5	( CHAIN B AND RESID 4:20 )	B	4 - 20
6	X-RAY DIFFRACTION	6	( CHAIN B AND RESID 21:46 )	B	21 - 46
7	X-RAY DIFFRACTION	7	( CHAIN B AND RESID 47:151 )	B	47 - 151
8	X-RAY DIFFRACTION	8	( CHAIN B AND RESID 152:179 )	B	152 - 179
9	X-RAY DIFFRACTION	9	( CHAIN B AND RESID 180:216 )	B	180 - 216
10	X-RAY DIFFRACTION	10	( CHAIN B AND RESID 217:229 )	B	217 - 229
11	X-RAY DIFFRACTION	11	( CHAIN C AND RESID 5:86 )	C	5 - 86
12	X-RAY DIFFRACTION	12	( CHAIN C AND RESID 87:99 )	C	87 - 99
13	X-RAY DIFFRACTION	13	( CHAIN C AND RESID 100:151 )	C	100 - 151
14	X-RAY DIFFRACTION	14	( CHAIN C AND RESID 152:163 )	C	152 - 163
15	X-RAY DIFFRACTION	15	( CHAIN C AND RESID 164:220 )	C	164 - 220
16	X-RAY DIFFRACTION	16	( CHAIN D AND RESID 5:20 )	D	5 - 20
17	X-RAY DIFFRACTION	17	( CHAIN D AND RESID 21:123 )	D	21 - 123
18	X-RAY DIFFRACTION	18	( CHAIN D AND RESID 124:135 )	D	124 - 135
19	X-RAY DIFFRACTION	19	( CHAIN D AND RESID 136:163 )	D	136 - 163
20	X-RAY DIFFRACTION	20	( CHAIN D AND RESID 164:188 )	D	164 - 188
21	X-RAY DIFFRACTION	21	( CHAIN D AND RESID 189:220 )	D	189 - 220
22	X-RAY DIFFRACTION	22	( CHAIN E AND RESID 5:32 )	E	5 - 32
23	X-RAY DIFFRACTION	23	( CHAIN E AND RESID 33:135 )	E	33 - 135
24	X-RAY DIFFRACTION	24	( CHAIN E AND RESID 136:163 )	E	136 - 163
25	X-RAY DIFFRACTION	25	( CHAIN E AND RESID 164:220 )	E	164 - 220
26	X-RAY DIFFRACTION	26	( CHAIN F AND RESID 5:32 )	F	5 - 32
27	X-RAY DIFFRACTION	27	( CHAIN F AND RESID 33:99 )	F	33 - 99
28	X-RAY DIFFRACTION	28	( CHAIN F AND RESID 100:123 )	F	100 - 123
29	X-RAY DIFFRACTION	29	( CHAIN F AND RESID 124:135 )	F	124 - 135
30	X-RAY DIFFRACTION	30	( CHAIN F AND RESID 136:163 )	F	136 - 163
31	X-RAY DIFFRACTION	31	( CHAIN F AND RESID 164:188 )	F	164 - 188
32	X-RAY DIFFRACTION	32	( CHAIN F AND RESID 189:220 )	F	189 - 220
33	X-RAY DIFFRACTION	33	( CHAIN G AND RESID 5:32 )	G	5 - 32
34	X-RAY DIFFRACTION	34	( CHAIN G AND RESID 33:60 )	G	33 - 60
35	X-RAY DIFFRACTION	35	( CHAIN G AND RESID 61:77 )	G	61 - 77
36	X-RAY DIFFRACTION	36	( CHAIN G AND RESID 78:99 )	G	78 - 99
37	X-RAY DIFFRACTION	37	( CHAIN G AND RESID 100:123 )	G	100 - 123
38	X-RAY DIFFRACTION	38	( CHAIN G AND RESID 124:151 )	G	124 - 151
39	X-RAY DIFFRACTION	39	( CHAIN G AND RESID 152:163 )	G	152 - 163
40	X-RAY DIFFRACTION	40	( CHAIN G AND RESID 164:179 )	G	164 - 179
41	X-RAY DIFFRACTION	41	( CHAIN G AND RESID 180:200 )	G	180 - 200
42	X-RAY DIFFRACTION	42	( CHAIN G AND RESID 201:219 )	G	201 - 219
43	X-RAY DIFFRACTION	43	( CHAIN H AND RESID 4:20 )	H	4 - 20
44	X-RAY DIFFRACTION	44	( CHAIN H AND RESID 21:46 )	H	21 - 46
45	X-RAY DIFFRACTION	45	( CHAIN H AND RESID 47:99 )	H	47 - 99
46	X-RAY DIFFRACTION	46	( CHAIN H AND RESID 100:123 )	H	100 - 123
47	X-RAY DIFFRACTION	47	( CHAIN H AND RESID 124:135 )	H	124 - 135
48	X-RAY DIFFRACTION	48	( CHAIN H AND RESID 136:151 )	H	136 - 151
49	X-RAY DIFFRACTION	49	( CHAIN H AND RESID 152:163 )	H	152 - 163
50	X-RAY DIFFRACTION	50	( CHAIN H AND RESID 164:179 )	H	164 - 179
51	X-RAY DIFFRACTION	51	( CHAIN H AND RESID 180:216 )	H	180 - 216
52	X-RAY DIFFRACTION	52	( CHAIN H AND RESID 217:228 )	H	217 - 228

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