PDB-2yaj: CRYSTAL STRUCTURE OF GLYCYL RADICAL ENZYME with bound substrate

ID or keywords:

Entry

Database: PDB / ID: 2yaj

Title

CRYSTAL STRUCTURE OF GLYCYL RADICAL ENZYME with bound substrate

Components

4-HYDROXYPHENYLACETATE DECARBOXYLASE LARGE SUBUNIT
4-HYDROXYPHENYLACETATE DECARBOXYLASE SMALL SUBUNIT

Keywords

LYASE /

RADICAL CHEMISTRY /

METALLOENZYME /

IRON-SULFUR CENTER

Function / homology

Function and homology information

4-hydroxyphenylacetate decarboxylase /

4-hydroxyphenylacetate decarboxylase activity / 4 iron, 4 sulfur cluster binding /

metal ion binding
Similarity search - Function

Biological species

CLOSTRIDIUM SCATOLOGENES (bacteria)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 1.813 Å

Authors

Martins, B.M. / Blaser, M. / Feliks, M. / Ullmann, G.M. / Selmer, T.

Citation

Journal: J.Am.Chem.Soc. / Year: 2011
Title: Structural Basis for a Kolbe-Type Decarboxylation Catalyzed by a Glycyl Radical Enzyme.
Authors: Martins, B.M. / Blaser, M. / Feliks, M. / Ullmann, G.M. / Buckel, W. / Selmer, T.

History

Deposition	Feb 23, 2011	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 21, 2011	Provider: repository / Type: Initial release
Revision 1.1	Oct 19, 2011	Group: Database references
Revision 1.2	Jul 5, 2017	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.type
Revision 2.0	Oct 16, 2019	Group: Atomic model / Data collection ...Atomic model / Data collection / Experimental preparation / Other Category: atom_site / exptl_crystal_grow ...atom_site / exptl_crystal_grow / pdbx_database_status / reflns_shell Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _exptl_crystal_grow.method / _pdbx_database_status.status_code_sf / _reflns_shell.Rmerge_I_obs
Revision 2.1	Dec 20, 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_struct_conn_angle / pdbx_unobs_or_zero_occ_atoms / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _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_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_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2yaj.cif.gz	1.1 MB	Display	PDBx/mmCIF format
PDB format	pdb2yaj.ent.gz	940.9 KB	Display	PDB format
PDBx/mmJSON format	2yaj.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/ya/2yaj ftp://data.pdbj.org/pub/pdb/validation_reports/ya/2yaj	HTTPS FTP

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Related structure data

Related structure data	2y8nC 1r9dS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	2y8n-2 2y8n-3 6jrq-1 1loo-1 1iwe-d 2jjg-1 5i34-d 5qr3-d 5uqu-d 1ogp-3 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

Deposited unit

A: 4-HYDROXYPHENYLACETATE DECARBOXYLASE LARGE SUBUNIT

B: 4-HYDROXYPHENYLACETATE DECARBOXYLASE SMALL SUBUNIT

C: 4-HYDROXYPHENYLACETATE DECARBOXYLASE LARGE SUBUNIT

D: 4-HYDROXYPHENYLACETATE DECARBOXYLASE SMALL SUBUNIT

hetero molecules

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

1

A: 4-HYDROXYPHENYLACETATE DECARBOXYLASE LARGE SUBUNIT

B: 4-HYDROXYPHENYLACETATE DECARBOXYLASE SMALL SUBUNIT

hetero molecules

defined by author&software
111 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: 4-HYDROXYPHENYLACETATE DECARBOXYLASE LARGE SUBUNIT

D: 4-HYDROXYPHENYLACETATE DECARBOXYLASE SMALL SUBUNIT

hetero molecules

defined by author&software
111 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	133.049, 228.588, 148.226
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	20
Space group name H-M	C222₁

Components on special symmetry positions

ID	Model	Components
1	1	C-2299- HOH
2	1	C-2692- HOH

#1: Protein	4-HYDROXYPHENYLACETATE DECARBOXYLASE LARGE SUBUNIT / / GLYCYL RADICAL ENZYME / 4-HYDROXYPHENYLACETATE DECARBOXYLASE GLYCYL RADICAL SUBUNIT / P- ...GLYCYL RADICAL ENZYME / 4-HYDROXYPHENYLACETATE DECARBOXYLASE GLYCYL RADICAL SUBUNIT / P-HYDROXYPHENYLACETATE DECARBOXYLASE LARGE SUBUNIT Mass: 100745.500 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) CLOSTRIDIUM SCATOLOGENES (bacteria) / Description: GERMAN COLLECTION OF MICROORGANISMS / Plasmid: PASK-IBA7 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / Variant (production host): ROSETTA References: UniProt: Q38HX4, 4-hydroxyphenylacetate decarboxylase
#2: Protein	4-HYDROXYPHENYLACETATE DECARBOXYLASE SMALL SUBUNIT / / GLYCYL RADICAL ENZYME / P-HYDROXYPHENYLACETATE DECARBOXYLASE SMALL SUBUNIT Mass: 9353.634 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) CLOSTRIDIUM SCATOLOGENES (bacteria) / Description: GERMAN COLLECTION OF MICROORGANISMS / Plasmid: PASK-IBA7 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / Variant (production host): ROSETTA References: UniProt: Q38HX3, 4-hydroxyphenylacetate decarboxylase
#3: Chemical	ChemComp-4HP / 4-HYDROXYPHENYLACETATE / 4-Hydroxyphenylacetic acid Mass: 152.147 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₈H₈O₃
#4: Chemical	ChemComp-SF4 / IRON/SULFUR CLUSTER / Iron–sulfur cluster Mass: 351.640 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe₄S₄
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 2098 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 5

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Sample preparation

Crystal	Density Matthews: 2.56 Å³/Da / Density % sol: 54 % / Description: NONE
Crystal grow	Method: vapor diffusion, hanging drop Details: 22 % PEG MME 550, 30 MM MGCL2, 100 MM TRIS/HCL PH 7.5 - 8.4 .

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: ROTATING ANODE / Type: ENRAF-NONIUS FR591 / Wavelength: 1.5418
Detector	Type: MARRESEARCH / Detector: IMAGE PLATE / Details: MIRRORS
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 1.81→29.16 Å / Num. obs: 202600 / % possible obs: 99 % / Observed criterion σ(I): 2 / Redundancy: 5 % / B_iso Wilson estimate: 19.24 Å² / R_merge(I) obs: 0.09 / Net I/σ(I): 13
Reflection shell	Resolution: 1.81→1.88 Å / R_merge(I) obs: 0.33 / Mean I/σ(I) obs: 5 / % possible all: 99

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Processing

Software

Name	Classification
XDS	data reduction
XDS	data scaling
AMoRE	phasing
SHARP	phasing
PHENIX	refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1R9D

1r9d

Resolution: 1.813→29.157 Å / SU ML: 0.27 / σ(F): 1.36 / Phase error: 23.71 / Stereochemistry target values: ML / Details: DISORDERED REGIONS WERE MODELED STEREOCHEMICALLY.

	R_factor	Num. reflection	% reflection
R_free	0.2442	10130	5 %
R_work	0.1881	-	-
obs	0.1909	202600	99.82 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 83.304 Å² / k_sol: 0.421 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.8218 Å²	0 Å²	0 Å²
2-	-	0.1873 Å²	0 Å²
3-	-	-	0.6344 Å²

Refinement step

Cycle: LAST / Resolution: 1.813→29.157 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14976	0	54	2098	17128

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.017	15454
X-RAY DIFFRACTION	f_angle_d	1.612	21210
X-RAY DIFFRACTION	f_dihedral_angle_d	19.228	5596
X-RAY DIFFRACTION	f_chiral_restr	0.094	2223
X-RAY DIFFRACTION	f_plane_restr	0.009	2696

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 (%)
1.813-1.8778	0.3474	996	0.3039	18924	X-RAY DIFFRACTION	99
1.8778-1.953	0.3621	1004	0.2944	19091	X-RAY DIFFRACTION	100
1.953-2.0418	0.3113	1006	0.2542	19115	X-RAY DIFFRACTION	100
2.0418-2.1494	0.2952	1010	0.2373	19176	X-RAY DIFFRACTION	100
2.1494-2.2841	0.2641	1011	0.2016	19221	X-RAY DIFFRACTION	100
2.2841-2.4603	0.2363	1011	0.1699	19211	X-RAY DIFFRACTION	100
2.4603-2.7078	0.2339	1014	0.1564	19253	X-RAY DIFFRACTION	100
2.7078-3.0992	0.2175	1016	0.1509	19307	X-RAY DIFFRACTION	100
3.0992-3.9032	0.2078	1022	0.1415	19418	X-RAY DIFFRACTION	100
3.9032-29.1606	0.1873	1040	0.1482	19754	X-RAY DIFFRACTION	100

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.1818	-0.0173	0.126	0.0855	-0.1564	0.4965	0.2696	0.0372	-0.2953	-0.399	-0.1827	0.1662	0.4613	0.3462	0.0049	0.4953	0.2066	-0.024	0.1719	-0.097	0.4158	35.0461	50.675	27.5385
2	0.582	-0.1249	-0.1293	0.5927	0.5871	0.4594	0.0067	0.0182	0.0859	0.0035	-0.0122	-0.2701	0.096	0.227	-0.0376	0.0939	0.0847	-0.0106	0.1843	-0.0118	0.1779	41.8224	78.9936	36.6775
3	0.8945	0.356	0.224	0.4264	0.3845	0.5059	-0.0084	-0.3594	-0.2053	0.2499	-0.0844	-0.1498	0.2997	0.0002	-0.0848	0.1735	0.1076	-0.1245	0.1522	0.0015	0.1216	44.6757	72.8249	56.7995
4	0.1483	-0.0431	0.0714	0.2711	-0.0104	0.2419	-0.017	-0.1419	0.1379	0.2515	0.1104	-0.2254	0.0788	0.154	-0.0539	0.1015	0.0654	-0.0558	0.2341	-0.024	0.2166	46.8009	80.0407	48.2154
5	0.1449	0.1448	0.0493	0.2225	-0.0386	0.0974	0.0443	-0.0552	-0.0407	0.0586	-0.0161	-0.0367	0.1256	0.0898	-0.0167	0.1146	0.0493	-0.0303	0.121	0.0054	0.1053	26.6511	83.4656	47.0224
6	0.1247	-0.4352	0.1983	1.5708	-0.5332	0.3236	0.068	0.1588	-0.0051	-0.3	-0.1441	0.0321	0.0643	0.0137	0.0556	0.0294	0.0215	0.0238	0.1316	-0.003	0.0602	24.7907	96.9888	25.0316
7	0.4288	-0.3902	-0.0408	0.7623	-0.0748	0.1226	0.0832	0.1566	-0.0175	-0.3857	-0.0866	-0.0806	0.0099	0.2035	-0.0275	0.2094	0.1184	0.0429	0.2782	-0.0761	0.1783	44.6771	69.7606	18.8368
8	-0.0114	0.002	-0.0572	0.064	-0.079	0.4367	0.0728	0.0141	-0.0104	-0.0263	0.0056	-0.0853	0.0826	0.1308	0.0017	0.1483	0.0747	0.0531	0.1182	-0.0429	0.104	29.124	73.1662	25.7171
9	0.7418	-0.0556	-0.2173	0.3904	0.496	1.0566	-0.0976	0.2503	-0.273	0.1136	0.2102	-0.0147	0.3405	0.0126	-0.0667	0.2946	0.0813	0.04	0.2034	-0.0878	0.1586	24.1574	61.2131	14.5176
10	0.5865	0.3059	0.0762	0.1786	-0.1333	0.4438	0.0471	-0.0034	-0.129	0.0447	-0.0242	-0.0584	0.2912	0.01	-0.0254	0.2762	0.0714	-0.0369	0.0525	-0.0319	0.1081	20.7937	61.7593	34.523
11	0.5013	0.0279	0.4188	0.5572	-0.4343	0.5887	-0.0275	0.0484	0.0332	-0.0065	-0.0019	0.1063	0.1208	0.0115	0.0139	0.1172	0.006	-0.0109	0.1092	-0.0193	0.1203	12.6434	76.2267	32.7546
12	0.2961	0.0906	0.0026	0.6268	0.068	0.4776	0.0672	0.0051	-0.0289	0.2347	0.0192	-0.0423	0.1166	0.0374	-0.082	0.1673	0.0177	-0.0294	0.0946	0.007	0.0931	17.8247	79.8308	58.1731
13	0.6361	-0.0106	0.1716	0.692	-0.3134	0.2216	0.2251	-0.2414	-0.0553	0.1455	-0.1379	-0.2397	0.3487	0.1382	-0.0772	0.5445	0.0407	-0.0608	0.1938	0.0539	0.213	22.8863	61.134	75.0734
14	0.0939	-0.0431	-0.0191	0.0677	0.0442	0.0236	-0.0393	-0.1991	-0.0378	0.0777	0.0989	-0.0989	0.055	0.1308	0.0532	0.6268	0.464	-0.1039	0.6245	-0.0512	0.5376	28.0072	52.7878	76.2016
15	0.1513	0.2505	0.0292	0.468	0.2074	0.5435	0.0287	-0.0061	-0.0554	0.1732	-0.0235	0.0111	0.3193	-0.0371	-0.0141	0.2747	0.0125	-0.0322	0.0882	0.0178	0.1223	14.1387	68.0924	61.4407
16	0.6136	0.3265	-0.1115	0.2025	-0.1666	0.5038	0.0016	-0.0479	-0.2393	-0.0675	0.0082	-0.0292	0.2624	0.0734	-0.0152	0.4404	0.0134	-0.0326	0.0714	0.0328	0.1803	10.3034	57.9721	51.6614
17	0.1831	0.0096	0.1396	0.0557	-0.0891	0.3559	-0.3077	-0.1342	-0.4689	-0.101	0.2562	-0.0052	0.0852	-0.0345	0.0956	0.5049	-0.0435	-0.0085	0.166	-0.01	0.3281	11.8366	45.0262	38.351
18	0.9084	-0.157	0.2053	0.2366	0.0801	0.1123	-0.0619	-0.0365	-0.466	0.3602	0.0991	-0.0063	-0.009	0.0121	-0.0753	0.5399	0.0515	-0.1035	0.0881	0.0329	0.2239	18.635	53.2941	47.9197
19	0.0927	0.1237	0.0914	0.2605	-0.0009	0.1913	0.2876	-0.0415	-0.1008	-0.2941	-0.0196	-0.3469	0.5426	0.0067	-0.2583	0.4439	0.1026	-0.1199	0.0989	-0.0089	0.2124	32.6654	56.2619	48.2953
20	0.0994	-0.0473	0.0297	0.0209	-0.0091	0.1034	0.0354	-0.065	-0.0755	0.1297	-0.019	-0.1238	-0.2114	0.0027	0.0327	0.5892	0.0949	-0.0787	0.1543	0.0367	0.2797	20.3372	50.6227	55.3652
21	0.6119	-0.0334	-0.2677	0.3812	0.3151	0.3555	0.2947	0.3949	-0.2186	0.1674	-0.0854	-0.0898	0.018	0.3402	-0.2523	0.2463	0.1097	-0.0035	0.3839	0.0705	0.3932	58.6666	69.2622	30.834
22	0.3084	0.0441	0.4428	0.6796	-0.3668	0.9521	-0.0322	0.0161	0.0235	-0.1638	-0.1338	-0.1114	0.2142	-0.3628	0.059	0.2137	0.1299	-0.0269	0.2313	-0.024	0.3339	51.8101	63.2339	32.2986
23	0.672	0.1861	0.0441	0.1452	-0.0594	0.1038	-0.4116	-0.068	-0.3811	0.1206	0.0428	0.2078	0.137	-0.0537	0.2567	0.2799	0.105	0.0653	0.3382	-0.0526	0.4042	56.1724	62.4206	36.5553
24	0.1567	0.0792	0.1787	0.0723	0.1175	0.2294	0.063	0.1906	-0.0772	-0.1502	-0.3148	0.1797	0.1079	-0.1337	0.1776	0.3225	0.1626	0.0634	0.5729	-0.0153	0.7556	63.9789	62.2512	35.0881
25	0.1468	-0.0752	0.1098	0.2605	-0.307	0.3826	-0.3436	0.1315	-0.0139	-0.0651	-0.0815	-0.0188	-0.0406	0.1567	0.3193	0.2368	0.1557	0.0378	0.61	0.0077	0.5556	62.9271	68.103	24.0355
26	0.2641	-0.0262	-0.1506	0.1222	-0.051	0.1765	0.0244	-0.041	-0.3872	-0.0519	-0.0941	0.0064	-0.1366	0.258	0.1046	0.1241	0.0691	0.0416	0.5943	0.0018	0.2175	58.8951	81.5536	28.3825
27	0.1457	0.0485	-0.3052	0.2985	0.038	0.8975	0.0802	-0.8273	0.0747	-0.0497	0.4291	-0.3019	-0.0568	0.2386	-0.3638	0.0315	0.0317	0.022	0.442	-0.0503	0.4343	61.6421	86.5696	39.1413
28	0.5018	-0.58	0.0072	0.7449	0.0964	0.2548	0.1263	-0.1303	0.2244	-0.0344	0.0971	0.1261	-0.5222	-0.1999	-0.1689	0.1189	0.0317	0.0513	0.492	-0.0261	0.4183	55.5227	93.9556	32.8944
29	0.1563	-0.0389	0.0209	0.0436	0.118	0.3736	-0.1645	0.1899	0.2062	0.1024	-0.0096	0.0146	0.1086	0.162	0.2055	0.1114	0.1068	-0.0064	0.3762	0.0002	0.3507	53.1939	85.3694	33.202
30	0.1755	0.163	0.0014	0.2014	-0.1053	0.2317	-0.1484	0.0477	0.0302	-0.0596	-0.2149	-0.1791	0.0487	0.386	0.211	0.2119	0.0662	0.0951	0.5971	0.0898	0.437	59.084	84.9896	24.2586
31	0.0644	-0.0928	-0.029	0.2299	0.0529	0.0145	-0.0423	-0.0209	-0.0332	-0.0786	-0.1513	0.0728	0.1181	0.0031	0.0553	1.156	-0.1347	-0.4857	0.3572	-0.1381	0.5844	20.5143	157.024	48.4274
32	0.3686	0.1711	-0.1584	0.162	0.0069	0.3891	0.1925	-0.1307	0.3085	-0.0452	0.0799	0.3592	-0.3303	0.301	-0.1469	0.4163	-0.1245	0.0093	0.1539	-0.0708	0.377	33.0422	148.7463	55.7116
33	0.179	-0.2622	-0.1182	0.3939	0.1797	0.3851	-0.08	0.0236	0.0025	0.0137	0.0722	-0.2108	-0.0669	0.1551	-0.0586	0.0622	-0.0753	-0.0464	0.1878	-0.0127	0.2166	40.5063	121.5662	47.3452
34	0.582	0.1833	0.0331	0.0582	-0.0051	0.2792	-0.0217	0.1819	0.0386	-0.1816	0.0114	-0.2894	-0.1907	0.3066	0.0267	0.1869	-0.0954	0.0485	0.4201	0.0129	0.3336	48.1298	127.4266	28.3673
35	0.0665	0.111	0.0125	0.3429	0.2072	0.3376	-0.074	0.2536	-0.0181	-0.0233	0.1368	-0.3499	-0.0565	0.409	-0.0296	0.0878	-0.0883	0.0416	0.3216	0.0299	0.3449	49.1029	121.4324	37.8291
36	0.0878	0.0543	-0.1291	0.4393	-0.1344	0.1253	-0.0401	0.0736	0.0663	-0.0222	0.0089	-0.0485	-0.013	0.1034	0.0219	0.0414	-0.0337	-0.022	0.123	0.0046	0.0598	28.8856	116.3728	33.2867
37	0.2267	0.2937	0.0058	0.5488	-0.0948	0.0155	0.0784	0.0577	0.0034	0.1955	0.0623	-0.044	0.0188	-0.0562	-0.1106	0.0819	-0.0112	-0.0223	0.1271	-0.0001	0.0564	20.8198	102.6939	54.3364
38	0.6209	-0.1026	-0.0447	0.1498	0.1231	0.1087	0.0073	-0.0478	0.269	0.1517	0.0176	-0.0849	0.0451	0.1836	-0.0297	0.1868	-0.0527	-0.0826	0.2077	-0.0431	0.2776	39.4449	128.1576	63.8365
39	0.5385	0.4464	0.486	0.7521	0.7093	0.8146	0.1182	0.0951	0.1551	0.3898	0.0322	-0.2186	0.0264	0.2104	-0.0855	0.2019	-0.0653	-0.0794	0.232	-0.0609	0.2228	32.5712	129.3556	66.8262
40	0.4294	-0.0901	0.1795	0.2088	0.0327	0.5591	-0.0008	0.0165	0.0274	0.03	0.0217	-0.0967	-0.1385	0.0899	0.007	0.1262	-0.0614	-0.0168	0.1002	-0.0212	0.1025	22.2258	134.4777	50.0491
41	0.4003	0.0453	0.0693	0.5115	-0.1706	0.7033	0.0419	0.0009	0.0456	-0.0162	-0.0843	0.1268	-0.0936	-0.0101	0.0247	0.1349	-0.0178	-0.0059	0.1091	-0.0086	0.101	11.6487	131.8422	41.049
42	0.3657	-0.063	-0.042	0.4616	0.1327	0.41	0.0166	0.0709	0.0664	-0.1237	0.0133	-0.0836	-0.0781	0.0624	-0.0201	0.0856	-0.0364	-0.0036	0.1457	0.0214	0.0831	21.4522	120.831	23.8608
43	0.5446	0.1264	-0.3611	0.9427	-0.4285	0.4173	0.1292	0.3077	0.2181	0.0897	-0.1019	-0.1864	-0.456	0.1228	-0.0274	0.5382	-0.0713	0.0655	0.3259	0.1368	0.2736	30.8031	138.3106	3.4441
44	0.5634	-0.2008	-0.1238	0.6448	-0.0187	0.0366	-0.0376	0.3324	0.059	-0.4262	0.0584	-0.3577	0.1109	-0.1642	-0.0813	0.6245	-0.2472	0.0284	0.5202	0.1026	0.4293	34.7757	146.3085	6.8225
45	0.4402	0.069	0.2249	0.4451	-0.1903	0.3382	-0.0307	0.2437	0.0662	-0.2764	0.0255	0.0608	-0.1536	-0.0736	0.0028	0.3411	-0.0066	0.0278	0.1839	0.046	0.1448	14.3546	136.152	11.4011
46	0.3661	0.1354	-0.0541	0.4153	-0.1806	0.2784	-0.0333	0.012	0.0279	-0.1545	0.0105	-0.1498	-0.1073	-0.0251	0.0023	0.1432	-0.0492	-0.0069	0.1493	0.0183	0.0994	22.9117	128.4138	21.4191
47	0.3939	-0.063	0.1663	0.1328	0.1137	0.3866	0.0405	0.1709	0.1383	-0.1817	0.0557	0.0168	-0.3466	-0.0175	-0.0749	0.2825	-0.0632	-0.0067	0.1367	0.0606	0.1927	13.3739	141.8809	24.9205
48	0.0077	0.026	-0.011	0.3555	0.1397	0.9018	0.2707	-0.0172	0.2076	0.0885	0.3541	0.1522	-0.0561	0.0446	-0.4142	0.5728	-0.0357	-0.0678	0.2259	0.0349	0.5176	12.4392	156.5913	38.7831
49	1.0657	0.2447	0.0399	0.276	0.183	0.3708	-0.258	0.1732	0.3507	-0.1599	0.1431	0.1097	-0.2622	0.0203	0.095	0.3627	-0.0784	-0.0286	0.1057	0.008	0.1628	20.8831	147.212	31.546
50	0.4728	-0.0132	0.2655	0.4872	0.4732	0.6391	-0.1553	0.0294	0.2202	-0.3478	0.0994	-0.2836	-0.5278	0.1276	0.0307	0.3941	-0.1481	-0.04	0.2318	0.0424	0.283	30.5023	145.7175	30.5768
51	0.1375	0.0408	0.2006	0.0494	-0.0002	0.4647	0.0302	-0.0685	-0.0545	-0.016	-0.1404	0.045	0.0634	0.4451	0.064	0.1991	-0.1518	-0.0253	0.4731	-0.0213	0.6093	58.1911	131.327	54.4045
52	0.4255	-0.1872	-0.0841	0.0779	0.0253	0.1752	-0.0935	-0.2703	0.0355	-0.0162	0.054	0.1125	-0.0003	0.2588	0.0325	0.1702	-0.1008	-0.0162	0.3396	-0.0232	0.4635	49.8959	134.6163	54.0172
53	0.0871	0.1194	0.2063	0.5813	-0.1082	0.8278	-0.1496	0.0898	0.1565	0.0679	-0.2316	-0.3543	-0.0836	0.1646	0.2575	0.2781	-0.1932	-0.0231	0.3498	-0.1085	0.7205	53.1919	139.2432	54.3272
54	0.0142	0.0142	0.0069	0.0104	0.008	0.0041	-0.0082	-0.3866	-0.0332	-0.0819	-0.2212	-0.3001	-0.1095	-0.0217	0.1241	0.5382	-0.4472	-0.031	0.8736	0.0464	0.5705	61.5706	138.3038	56.0819
55	0.1926	0.0313	0.1204	0.0442	-0.0975	0.4484	0.2668	0.0625	0.2226	0.1172	-0.0148	-0.0304	-0.1586	-0.0256	-0.2539	0.1558	-0.0758	-0.0947	0.4915	-0.0252	0.43	55.9414	125.6082	60.7978
56	0.1655	0.1732	0.2123	0.3013	0.1121	0.3715	-0.0863	0.1513	-0.0569	0.0921	0.1318	-0.2958	-0.0163	0.1516	-0.113	0.3203	0.0707	-0.1824	0.5295	-0.0521	0.5119	59.1662	112.1874	56.2682
57	0.3774	-0.3083	0.0566	0.4862	0.1701	0.3572	-0.0343	-0.2325	-0.4033	-0.0033	0.4859	-0.006	-0.1222	0.4315	-0.2855	0.0933	-0.0472	-0.0621	0.5229	-0.1328	0.592	60.3656	114.9167	45.497
58	0.1794	0.1961	0.0948	0.2339	0.1082	0.1422	0.1143	0.1863	-0.0189	-0.0884	0.103	-0.0189	0.1354	-0.2553	-0.1122	0.2994	-0.0197	-0.201	0.2973	0.0765	0.7097	51.4551	104.2289	56.0685
59	0.2169	-0.0621	-0.1261	0.1312	0.1023	0.2485	0.131	-0.1173	-0.1048	-0.0243	-0.12	-0.1282	-0.1278	-0.1523	-0.0043	0.0519	-0.0789	-0.0555	0.2868	0.0017	0.3628	53.0368	113.5774	49.9975
60	0.6344	0.1423	-0.3342	0.1996	-0.1439	0.3649	-0.0476	-0.2885	-0.319	0.1882	-0.275	-0.0788	-0.1487	0.1866	0.1956	0.2889	-0.0691	-0.0471	0.456	0.0101	0.3605	51.4393	116.4849	61.4905

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 29:40)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 41:122)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 123:152)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 153:189)
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 190:238)
6	X-RAY DIFFRACTION	6	(CHAIN A AND RESID 239:275)
7	X-RAY DIFFRACTION	7	(CHAIN A AND RESID 276:310)
8	X-RAY DIFFRACTION	8	(CHAIN A AND RESID 311:356)
9	X-RAY DIFFRACTION	9	(CHAIN A AND RESID 357:373)
10	X-RAY DIFFRACTION	10	(CHAIN A AND RESID 374:478)
11	X-RAY DIFFRACTION	11	(CHAIN A AND RESID 479:533)
12	X-RAY DIFFRACTION	12	(CHAIN A AND RESID 534:658)
13	X-RAY DIFFRACTION	13	(CHAIN A AND RESID 659:688)
14	X-RAY DIFFRACTION	14	(CHAIN A AND RESID 689:696)
15	X-RAY DIFFRACTION	15	(CHAIN A AND RESID 697:783)
16	X-RAY DIFFRACTION	16	(CHAIN A AND RESID 784:820)
17	X-RAY DIFFRACTION	17	(CHAIN A AND RESID 821:830)
18	X-RAY DIFFRACTION	18	(CHAIN A AND RESID 831:861)
19	X-RAY DIFFRACTION	19	(CHAIN A AND RESID 862:886)
20	X-RAY DIFFRACTION	20	(CHAIN A AND RESID 887:897)
21	X-RAY DIFFRACTION	21	(CHAIN B AND RESID 1:9)
22	X-RAY DIFFRACTION	22	(CHAIN B AND RESID 10:23)
23	X-RAY DIFFRACTION	23	(CHAIN B AND RESID 24:29)
24	X-RAY DIFFRACTION	24	(CHAIN B AND RESID 30:36)
25	X-RAY DIFFRACTION	25	(CHAIN B AND RESID 37:41)
26	X-RAY DIFFRACTION	26	(CHAIN B AND RESID 42:49)
27	X-RAY DIFFRACTION	27	(CHAIN B AND RESID 50:58)
28	X-RAY DIFFRACTION	28	(CHAIN B AND RESID 59:67)
29	X-RAY DIFFRACTION	29	(CHAIN B AND RESID 68:81)
30	X-RAY DIFFRACTION	30	(CHAIN B AND RESID 82:86)
31	X-RAY DIFFRACTION	31	(CHAIN C AND RESID 25:30)
32	X-RAY DIFFRACTION	32	(CHAIN C AND RESID 31:39)
33	X-RAY DIFFRACTION	33	(CHAIN C AND RESID 40:121)
34	X-RAY DIFFRACTION	34	(CHAIN C AND RESID 122:152)
35	X-RAY DIFFRACTION	35	(CHAIN C AND RESID 153:186)
36	X-RAY DIFFRACTION	36	(CHAIN C AND RESID 187:238)
37	X-RAY DIFFRACTION	37	(CHAIN C AND RESID 239:273)
38	X-RAY DIFFRACTION	38	(CHAIN C AND RESID 274:301)
39	X-RAY DIFFRACTION	39	(CHAIN C AND RESID 302:319)
40	X-RAY DIFFRACTION	40	(CHAIN C AND RESID 320:450)
41	X-RAY DIFFRACTION	41	(CHAIN C AND RESID 451:515)
42	X-RAY DIFFRACTION	42	(CHAIN C AND RESID 516:658)
43	X-RAY DIFFRACTION	43	(CHAIN C AND RESID 659:684)
44	X-RAY DIFFRACTION	44	(CHAIN C AND RESID 685:698)
45	X-RAY DIFFRACTION	45	(CHAIN C AND RESID 699:733)
46	X-RAY DIFFRACTION	46	(CHAIN C AND RESID 734:783)
47	X-RAY DIFFRACTION	47	(CHAIN C AND RESID 784:819)
48	X-RAY DIFFRACTION	48	(CHAIN C AND RESID 820:828)
49	X-RAY DIFFRACTION	49	(CHAIN C AND RESID 829:862)
50	X-RAY DIFFRACTION	50	(CHAIN C AND RESID 863:897)
51	X-RAY DIFFRACTION	51	(CHAIN D AND RESID 1:5)
52	X-RAY DIFFRACTION	52	(CHAIN D AND RESID 6:20)
53	X-RAY DIFFRACTION	53	(CHAIN D AND RESID 21:30)
54	X-RAY DIFFRACTION	54	(CHAIN D AND RESID 31:37)
55	X-RAY DIFFRACTION	55	(CHAIN D AND RESID 38:47)
56	X-RAY DIFFRACTION	56	(CHAIN D AND RESID 48:54)
57	X-RAY DIFFRACTION	57	(CHAIN D AND RESID 55:61)
58	X-RAY DIFFRACTION	58	(CHAIN D AND RESID 62:67)
59	X-RAY DIFFRACTION	59	(CHAIN D AND RESID 68:75)
60	X-RAY DIFFRACTION	60	(CHAIN D AND RESID 76:86)

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