PDB-3fsg: Crystal structure of alpha/beta superfamily hydrolase from Oenoco...

ID or keywords:

Entry

Database: PDB / ID: 3fsg

Title

Crystal structure of alpha/beta superfamily hydrolase from Oenococcus oeni PSU-1

Components

(Alpha/beta superfamily ...) x 2

Keywords

HYDROLASE / Alpha/beta superfamily hydrolase / PF00561 / MCSG / PSI / PSI-2 / Structural Genomics / Protein Structure Initiative / Midwest Center for Structural Genomics

Function / homology

Function and homology information

peptidase activity / proteolysis
Similarity search - Function

Biological species

Oenococcus oeni (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2 Å

Authors

Nocek, B. / Bigelow, L. / Cobb, G. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: To be Published
Title: Crystal structure of alpha/beta superfamily hydrolase from Oenococcus oeni PSU-1
Authors: Nocek, B. / Bigelow, L. / Cobb, G. / Joachimiak, A.

History

Deposition	Jan 9, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 27, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Source and taxonomy / Version format compliance
Revision 1.2	Nov 6, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_entry_details.has_protein_modification / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details / _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	3fsg.cif.gz	241.3 KB	Display	PDBx/mmCIF format
PDB format	pdb3fsg.ent.gz	197.2 KB	Display	PDB format
PDBx/mmJSON format	3fsg.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	3fsg_validation.pdf.gz	488.5 KB	Display	wwPDB validaton report
Full document	3fsg_full_validation.pdf.gz	503.1 KB	Display
Data in XML	3fsg_validation.xml.gz	52.3 KB	Display
Data in CIF	3fsg_validation.cif.gz	68.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/fs/3fsg ftp://data.pdbj.org/pub/pdb/validation_reports/fs/3fsg	HTTPS FTP

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Related structure data

Similar structure data	1nv8-d 1w60-d 1b3u-2 2684 5870 5tm0-d 4rrf-d 5kni-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) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetDB: APC60841

Similar structure data

Other databases

TargetDB: APC60841

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#165 - Sep 2013 Designed Protein Cages similarity (1) #220 - Apr 2018 Dehalogenases similarity (1)

Deposited unit

A: Alpha/beta superfamily hydrolase

B: Alpha/beta superfamily hydrolase

C: Alpha/beta superfamily hydrolase

D: Alpha/beta superfamily hydrolase

hetero molecules

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

1

A: Alpha/beta superfamily hydrolase

C: Alpha/beta superfamily hydrolase

D: Alpha/beta superfamily hydrolase

hetero molecules

defined by software
95.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

A: Alpha/beta superfamily hydrolase

B: Alpha/beta superfamily hydrolase

C: Alpha/beta superfamily hydrolase

hetero molecules

defined by software
95.1 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

A: Alpha/beta superfamily hydrolase

C: Alpha/beta superfamily hydrolase

D: Alpha/beta superfamily hydrolase

hetero molecules

defined by software
95.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

Idetical with deposited unit
defined by software

Unit cell

Length a, b, c (Å)	217.493, 40.580, 135.980
Angle α, β, γ (deg.)	90.00, 107.50, 90.00
Int Tables number	5
Space group name H-M	C121

Details

AUTHORS STATE THAT THE BIOLOGICAL UNIT OF THIS PROTEIN IS UNKNOWN.

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Alpha/beta superfamily ... , 2 types, 4 molecules ABCD

#1: Protein	Alpha/beta superfamily hydrolase Mass: 31385.494 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Oenococcus oeni (bacteria) / Strain: PSU-1 / Gene: OEOE_1827 / Plasmid: pMCSG19 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q04D10
#2: Protein	Alpha/beta superfamily hydrolase Mass: 31369.494 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Oenococcus oeni (bacteria) / Strain: PSU-1 / Gene: OEOE_1827 / Plasmid: pMCSG19 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q04D10

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Non-polymers , 5 types, 510 molecules

#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: SO₄
#6: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 492 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has protein modification	Y
Sequence details	AUTHORS STATE THAT THERE IS NO ELECTRON DENSITY EVIDENCE TO SUPPORT THE RESIDUE 35 IN CHAIN D AS ...AUTHORS STATE THAT THERE IS NO ELECTRON DENSITY EVIDENCE TO SUPPORT THE RESIDUE 35 IN CHAIN D AS OXIDIZED CYSTEINE, IN CONTRAST TO ITS EVIDENT PRESENCE IN CHAINS A,B,C.

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.28 Å³/Da / Density % sol: 46.04 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 1.6 M Ammonium sulfate, 10% Dioxane, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9794 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Dec 20, 2008 / Details: Mirrors
Radiation	Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9794 Å / Relative weight: 1
Reflection	Resolution: 2→40 Å / Num. all: 77704 / Num. obs: 77549 / % possible obs: 99.8 % / Observed criterion σ(I): 2 / Redundancy: 3.6 % / R_merge(I) obs: 0.063 / Net I/σ(I): 21.23
Reflection shell	Resolution: 2→2.03 Å / Redundancy: 3.2 % / R_merge(I) obs: 0.546 / Mean I/σ(I) obs: 2.3 / Num. unique all: 3832 / % possible all: 98.6

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
HKL-3000		phasing
SHELXD		phasing
Coot		model building
MLPHARE		phasing
CCP4		model building
PHENIX		model building
REFMAC	5.5.0054	refinement
HKL-3000		data reduction
HKL-3000		data scaling
CCP4		phasing
PHENIX		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2→40 Å / Cor.coef. F_o:F_c: 0.959 / Cor.coef. F_o:F_c free: 0.937 / SU B: 8.522 / SU ML: 0.108 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 2 / ESU R: 0.183 / ESU R Free: 0.162 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22514	3892	5 %	RANDOM
R_work	0.17991	-	-	-
all	0.182	77455	-	-
obs	0.18184	73563	99.61 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 16.127 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.41 Å²	0 Å²	-0.68 Å²
2-	-	3.38 Å²	0 Å²
3-	-	-	-2.38 Å²

Refinement step

Cycle: LAST / Resolution: 2→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8609	0	77	492	9178

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.02	0.022	8885
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	5901
X-RAY DIFFRACTION	r_angle_refined_deg	1.716	1.954	12023
X-RAY DIFFRACTION	r_angle_other_deg	0.959	3	14426
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	12.394	5.056	1071
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.198	25.298	470
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.549	15	1516
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.145	15	32
X-RAY DIFFRACTION	r_chiral_restr	0.111	0.2	1309
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	9890
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1782
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.956	1.5	5290
X-RAY DIFFRACTION	r_mcbond_other	0.282	1.5	2163
X-RAY DIFFRACTION	r_mcangle_it	1.631	2	8571
X-RAY DIFFRACTION	r_scbond_it	2.685	3	3595
X-RAY DIFFRACTION	r_scangle_it	3.97	4.5	3451
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2→2.05 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.256	266	-
R_work	0.239	5329	-
obs	-	-	97.88 %

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	5.2451	8.0603	-6.1682	15.826	-10.6028	7.6882	0.063	-0.1547	0.024	0.2531	-0.1223	-0.1107	-0.1923	0.1933	0.0592	0.138	-0.0035	-0.0183	0.1355	-0.0207	0.1014	19.4539	12.0398	66.9384
2	1.843	-0.3595	-0.1136	1.6311	-0.0337	1.3547	0.0138	-0.1506	0.0824	0.1446	-0.0016	-0.0287	-0.1054	0.0165	-0.0123	0.1142	-0.009	-0.0088	0.0796	-0.0241	0.0988	19.4769	8.5165	57.7333
3	0.5892	-0.0572	0.5898	2.8054	-0.6516	0.722	0.023	0.4572	0.0469	-0.2646	0.0127	0.2099	0.0529	0.4376	-0.0357	0.3542	0.0747	0.0502	0.366	0.0548	0.2775	14.907	17.5242	47.8635
4	0.6542	0.7045	-0.0565	3.1162	-0.1014	0.4993	0.0325	-0.2403	-0.0661	0.2932	-0.0323	-0.1308	0.0357	0.0678	-0.0002	0.1343	0.0015	0.0032	0.1236	-0.006	0.1059	19.3533	-0.0087	62.9112
5	6.7705	-1.6328	0.5983	10.0396	1.1745	1.1566	-0.0161	-0.4941	-0.2938	0.543	0.0469	0.1804	0.184	-0.123	-0.0308	0.1591	-0.0023	0.0041	0.1584	0.0001	0.1356	11.7263	-1.5247	64.7828
6	2.2062	1.2023	-0.1819	1.5259	1.2725	5.0464	0.0125	-0.1581	-0.1222	0.061	-0.0252	0.1163	0.1937	-0.2452	0.0127	0.1161	0.0098	0.0033	0.1173	0.0057	0.1225	6.0537	6.8984	59.6064
7	0.5872	-0.3198	-0.0444	1.912	-0.06	1.6071	-0.0219	-0.0699	-0.1077	0.0923	-0.0106	0.1191	0.0725	-0.1205	0.0325	0.1136	-0.0056	-0.0011	0.0853	0.0012	0.0997	13.1367	-2.2891	51.0901
8	5.0921	-2.9939	-0.1397	1.793	0.5231	5.9629	-0.0523	-0.1068	-0.3753	0.0711	0.0762	0.2211	0.5424	0.0953	-0.0238	0.2106	0.0079	-0.0252	0.0668	0.0003	0.2313	24.1149	-15.5699	47.7673
9	2.6315	1.1471	0.1759	2.5401	0.518	2.2592	-0.1316	0.105	0.0895	-0.0557	0.1801	-0.3191	-0.2287	0.3828	-0.0485	0.1265	0.0257	0.0013	0.1871	-0.0057	0.1416	40.4029	2.9476	40.9354
10	4.163	-3.194	0.9672	3.8366	1.9076	5.8601	-0.0141	-0.2014	0.1148	0.2089	0.073	-0.1571	0.0262	-0.0153	-0.059	0.2645	-0.0677	-0.001	0.2601	-0.0057	0.1469	42.8387	3.1037	52.3564
11	1.0499	-0.3865	0.6312	2.5804	0.1387	4.4673	0.0614	0.0183	0.0221	-0.0236	-0.069	-0.0567	0.0987	0.3426	0.0075	0.0723	0.0104	0.0018	0.1474	-0.0022	0.1146	37.2054	2.3289	42.6505
12	2.0806	0.512	-1.3982	1.4243	-0.565	5.6055	0.0046	-0.0019	0.1426	0.0474	0.0151	-0.1193	-0.282	0.203	-0.0197	0.1078	-0.0145	-0.0053	0.1399	-0.0059	0.1349	35.6807	8.2077	51.0577
13	1.7206	1.1595	0.7085	2.8036	0.5143	1.3008	0.0448	-0.112	-0.1423	0.2042	-0.0176	-0.3312	0.1054	0.202	-0.0272	0.1498	0.0158	0.001	0.137	0.0165	0.1239	24.1944	-9.8147	60.6182
14	8.6976	-2.2542	5.0329	1.1139	-1.9082	4.4994	0.0896	0.2541	-0.4184	-0.1228	-0.0167	0.2454	0.3307	-0.1673	-0.0729	0.1741	-0.0389	0.0194	0.1564	-0.0447	0.2101	9.0245	-12.129	47.0365
15	3.2905	-1.1229	-0.4484	0.9875	0.1361	0.8874	-0.0026	0.0995	-0.204	-0.0453	-0.0077	0.1172	0.1027	-0.099	0.0102	0.1223	-0.0076	-0.0025	0.0762	-0.0026	0.0919	17.2718	-5.1986	40.6965
16	2.0246	-0.1177	0.9431	1.1837	0.0135	2.0522	0.0185	-0.0383	-0.0219	-0.0147	0.0062	0.0155	0.0121	-0.0031	-0.0246	0.1356	0.0112	0.0042	0.0688	-0.0037	0.1022	20.656	0.0146	39.0655
17	6.7487	-2.0061	0.3114	3.8079	-0.6623	6.5905	0.0769	-0.0077	0.5437	0.0599	-0.0338	-0.237	-0.4705	0.2139	-0.043	0.1506	-0.0088	-0.0005	0.0654	-0.0043	0.1354	21.0558	10.3502	39.9915
18	4.4932	-0.8162	-2.3984	0.8624	1.8609	4.2226	0.2453	0.2829	0.051	-0.2431	-0.3029	0.1437	-0.6097	-0.6676	0.0576	0.2217	0.079	0.0796	0.236	0.0526	0.4991	8.3648	10.6427	41.74
19	3.5935	-0.3914	0.088	7.832	0.6394	6.1379	0.0386	-0.2499	-0.1628	0.5309	0.0698	-0.3663	0.2727	0.2608	-0.1084	0.1346	0.0059	0.0128	0.155	0.0109	0.1293	73.715	-8.634	67.9827
20	2.2633	0.0875	0.3881	1.282	-0.143	1.8122	0.0035	0.0433	-0.2473	0.0038	-0.0222	0.0343	0.1519	0.082	0.0187	0.1327	-0.0034	-0.0007	0.1072	0.0048	0.118	71.7594	-7.9585	55.5644
21	2.5263	1.8115	0.1045	1.2993	0.0572	1.3003	-0.0675	0.0798	-0.5224	-0.0501	0.0444	-0.3745	0.3724	0.5327	0.0231	0.2487	0.0777	-0.0026	0.2656	-0.0101	0.2382	73.0243	-13.7312	47.3468
22	1.1582	0.1111	0.0044	1.5016	0.2169	1.7059	0.0368	-0.0894	0.0637	0.0655	0.004	0.0142	-0.1146	0.049	-0.0408	0.1067	0.0015	-0.0114	0.1097	0.0083	0.1005	72.4052	-1.2685	62.2934
23	5.1324	-3.3608	0.5191	8.9181	-1.4345	0.2871	-0.0681	-0.264	0.1568	0.2444	0.1043	-0.2146	-0.0422	0.0834	-0.0362	0.1684	-0.006	-0.016	0.253	-0.0531	0.1747	80.8636	-2.5081	64.3444
24	4.3542	-0.0998	5.5136	2.3664	-1.2113	9.0281	-0.0695	0.0816	-0.005	-0.0428	-0.0366	-0.4683	0.005	0.4528	0.106	0.1177	0.015	0.0025	0.1582	-0.0289	0.1385	86.8604	-6.5427	55.4858
25	1.7181	-0.735	0.1413	2.0348	0.1706	1.8082	0.0021	-0.0681	0.1885	0.1109	0.0021	-0.1753	-0.1196	0.2383	-0.0042	0.1191	-0.0194	0.0136	0.134	0.0061	0.0895	77.6697	4.3275	52.0619
26	1.2623	1.5108	-0.8936	4.1529	0.2653	1.3938	0.0878	-0.0059	0.1151	-0.181	0.0055	0.0918	-0.2357	0.0094	-0.0933	0.2536	0.0345	-0.0149	0.1678	0.0052	0.2304	63.2289	14.9801	46.3006
27	1.635	0.7917	-0.208	1.9987	0.4007	3.1028	-0.0494	0.2164	-0.2062	-0.2423	0.0418	0.1847	0.335	-0.3831	0.0075	0.1144	0.0024	-0.029	0.1884	-0.0014	0.1698	48.597	-4.1532	42.4431
28	3.1821	-0.7609	-0.8856	2.9244	-0.9715	2.8917	0.0253	0.0231	-0.0242	0.0263	-0.0263	-0.0105	0.0391	-0.1801	0.001	0.0564	-0.0127	-0.0187	0.1604	-0.0055	0.0933	53.352	-3.5752	45.8712
29	3.3832	-1.1299	-1.3976	0.6949	-0.0796	7.3424	-0.0324	-0.0295	0.0118	0.0722	0.0796	0.0552	0.0511	-0.0575	-0.0472	0.1259	-0.0182	0.0034	0.1367	0.0066	0.1565	58.3464	-4.5531	56.8335
30	0.7635	1.0923	-0.8783	3.1736	0.4966	2.931	-0.0385	0.0428	0.0871	-0.0998	-0.0443	0.2616	-0.0152	-0.1646	0.0828	0.1756	0.0056	0.016	0.1591	-0.0276	0.1383	61.5875	5.696	65.8499
31	8.606	2.1018	-4.6294	3.5689	-1.8369	6.4465	0.1378	-0.2417	0.4382	0.0939	-0.0775	0.0293	-0.4137	0.033	-0.0603	0.1837	0.0076	-0.0154	0.0695	-0.0128	0.108	69.8878	12.689	61.4699
32	7.4907	-0.4704	-1.6036	2.8766	-0.2578	1.016	-0.0109	-0.166	0.4521	0.0507	0.0396	-0.1051	-0.3128	0.1271	-0.0287	0.2646	-0.0205	-0.011	0.2031	-0.0004	0.2061	79.7461	15.7002	52.4295
33	3.4196	-0.9638	0.1174	1.1179	-0.0064	1.8132	-0.0312	0.0036	0.2462	0.0121	-0.0063	-0.1492	-0.2037	0.1894	0.0375	0.1422	-0.0175	0.0147	0.124	0.0175	0.0994	74.7496	8.5713	42.9355
34	5.0486	-3.9449	0.1679	6.0943	-0.2778	0.804	0.0558	0.4536	0.43	-0.3718	-0.1352	0.0046	-0.4313	-0.0614	0.0794	0.3413	-0.0098	-0.0327	0.2945	0.067	0.2891	81.7886	11.4214	40.9559
35	1.5213	0.0224	-0.8372	1.5634	-0.2934	1.9717	0.0634	0.1108	-0.0144	-0.0523	-0.0341	0.0578	-0.015	-0.0715	-0.0292	0.1368	0.0166	0.0057	0.1316	-0.0018	0.1026	69.008	2.1054	39.1904
36	6.4778	-2.3221	1.1002	1.881	-0.4197	4.4969	0.1299	0.1358	-0.1962	-0.2329	-0.0323	0.0657	0.3484	0.2252	-0.0976	0.1642	0.0056	0.0021	0.121	0.0028	0.0984	75.348	-7.1966	39.4266
37	2.7764	2.1054	0.9989	6.4593	3.5783	3.5079	-0.2714	0.1937	0.0562	-0.281	0.224	0.2467	-0.3168	0.2561	0.0473	0.1841	-0.0371	0.0021	0.115	0.0239	0.1188	22.4353	18.5009	3.227
38	2.3587	0.199	0.4222	1.8974	-0.4668	1.7662	-0.001	0.0865	0.08	-0.1319	-0.0026	-0.0576	-0.0726	0.1411	0.0036	0.1416	0	0.011	0.0841	0.0027	0.0976	20.155	11.1713	9.4143
39	9.8126	-0.8913	-1.4634	0.4949	-0.163	0.6567	-0.0004	-0.7008	0.5941	0.2414	0.0021	-0.2735	-0.2137	0.2977	-0.0017	0.3096	-0.0716	-0.0951	0.2314	0.0219	0.2612	20.8334	17.098	20.5346
40	1.1823	0.5754	0.3999	1.8874	0.3389	1.3389	0.0585	0.1274	-0.0897	-0.1284	-0.0038	-0.0424	0.122	0.0885	-0.0547	0.1247	0.0106	0.0085	0.084	-0.001	0.0736	20.0754	4.9718	5.0955
41	5.7711	-0.3669	-5.417	2.825	-0.3791	5.2797	-0.1805	-0.0388	-0.1752	-0.0197	-0.0425	-0.2907	0.1943	0.0852	0.223	0.1424	0.0246	-0.0313	0.2059	-0.0377	0.2136	31.6745	4.6102	13.0915
42	1.6138	0.8155	0.8499	1.314	-0.5448	1.8689	0.036	0.1362	-0.244	-0.1756	-0.0109	-0.1289	0.2337	0.1964	-0.025	0.1562	0.0135	0.0012	0.1007	-0.0046	0.1186	21.2048	-0.7957	15.7922
43	2.2564	-1.3181	-0.7669	2.3232	0.8112	2.7881	-0.0115	-0.0102	-0.1296	0.1182	0.0012	0.1956	0.1427	-0.3042	0.0103	0.1004	-0.0355	-0.0148	0.1705	0.0456	0.1378	2.4929	-0.0033	24.2169
44	2.7366	-0.7162	-1.4854	5.23	-2.3415	7.5852	-0.0975	-0.0826	0.137	0.1469	0.2851	0.4182	-0.1221	-0.6881	-0.1876	0.1005	0.0017	0.0087	0.1895	0.0104	0.1489	-5.1443	22.6568	22.0237
45	3.3191	0.3307	2.1261	1.5059	-1.1648	3.7259	-0.071	-0.1382	0.0614	-0.0228	0.0311	0.0128	-0.1245	-0.2318	0.04	0.0975	0.0553	0.0395	0.1553	0.006	0.108	-0.9009	14.7271	21.7453
46	4.386	-0.0508	-0.3809	1.6133	-0.2841	3.0764	0.0148	-0.1192	0.2434	-0.0389	0.0373	0.0326	-0.2966	-0.1007	-0.0521	0.1375	0.0354	0.0019	0.0961	0.025	0.1342	4.9042	16.8746	15.3501
47	1.8826	-1.1516	1.2608	6.542	-0.7925	2.6997	0.0911	0.0185	-0.1009	0.0583	-0.0904	0.4451	0.1741	-0.2619	-0.0006	0.1252	-0.0273	-0.0312	0.1247	-0.0113	0.1425	4.7223	0.624	3.5406
48	1.3666	-0.3059	0.8955	7.0508	1.1451	6.8552	0.0159	-0.1506	-0.4287	-0.1364	0.0083	-0.2922	0.4523	0.5361	-0.0242	0.2366	-0.0054	-0.0098	0.141	0.0479	0.2335	14.1066	-9.1775	9.8509
49	2.8111	1.2807	1.6073	5.211	1.8507	3.6637	0.1234	0.1006	-0.391	-0.0935	-0.033	0.1906	0.5076	-0.0068	-0.0903	0.1693	0.0271	-0.0113	0.1137	-0.0005	0.16	23.5142	-8.9526	19.9407
50	3.7094	-0.3545	-0.3824	0.1449	0.2338	1.9393	0.0208	-0.087	-0.0476	0.0352	0.0003	0.1034	0.0623	-0.238	-0.0211	0.1295	-0.0077	-0.0015	0.111	0.018	0.1258	9.24	-0.8085	26.8172
51	8.555	-0.6055	-1.291	0.121	-0.1152	0.7422	0.0588	-0.2961	-0.6288	-0.1159	-0.0317	0.0906	0.2856	0.197	-0.0271	0.2091	0.0342	-0.0413	0.1334	-0.0153	0.1646	17.4312	-9.0513	26.6147
52	2.9077	-0.1884	0.9287	1.5477	-0.8923	2.5294	0.0149	-0.007	-0.0066	0.0666	0.0127	0.0855	0.0106	-0.1165	-0.0276	0.1404	-0.0269	-0.0097	0.1119	0.0039	0.1171	14.8066	1.2265	30.037
53	9.8818	0.8719	4.0493	1.0589	0.7148	2.2592	-0.0673	-0.1246	0.239	0.036	0.008	0.0497	-0.2452	-0.1011	0.0593	0.1553	0.005	0.0143	0.1184	0.0041	0.1217	12.8049	11.7219	27.378
54	5.1027	0.7424	-2.5266	2.4389	-2.022	5.8206	0.1203	-0.1933	-0.018	0.1243	-0.1026	-0.4023	-0.1932	0.4356	-0.0177	0.135	-0.0288	-0.0142	0.1231	-0.0182	0.1461	27.2276	7.9768	26.9797
55	7.4021	0.8907	-0.4744	2.374	0.7053	6.3234	-0.0082	0.3441	-0.037	-0.5693	0.0745	0.1224	0.0821	-0.2794	-0.0663	0.2114	-0.0084	-0.0288	0.251	0.0063	0.1289	71.9799	-0.2298	-1.4589
56	1.3391	-0.2359	-0.9449	1.3512	-0.2391	1.9035	-0.0572	0.1226	-0.1864	-0.0739	0.0265	0.062	0.1899	-0.2018	0.0307	0.1436	0.005	-0.0018	0.1249	-0.0053	0.1018	73.9794	-3.3897	11.4747
57	7.062	-2.4852	-1.4315	4.1199	0.2449	1.2612	-0.1873	-0.3672	-0.3966	0.3625	0.0875	0.0575	0.2966	-0.0061	0.0998	0.266	-0.0349	0.0053	0.2215	-0.0054	0.2025	66.9967	-9.0315	16.7063
58	0.3771	-0.03	-0.0296	1.041	-0.0063	0.6902	0.0675	0.0554	0.027	0.0035	-0.0095	-0.0463	-0.0943	-0.0309	-0.058	0.1308	0.0149	0.0097	0.1164	0.0105	0.091	77.6933	5.9138	4.8558
59	6.8187	4.8	1.9982	7.4929	3.1598	1.3545	-0.0608	0.2604	0.2913	-0.2829	-0.0693	0.3786	-0.1338	-0.1035	0.1302	0.1973	0.0239	-0.0043	0.2876	0.0564	0.1681	68.4096	7.9987	3.5008
60	1.4232	-1.1525	3.1649	5.4427	1.1795	10.2588	-0.0189	-0.0392	-0.0997	0.0739	-0.0855	0.4481	0.0901	-0.3382	0.1044	0.1907	-0.0216	0.0118	0.2741	-0.0149	0.2183	59.9791	3.8708	9.9986
61	2.1435	0.5438	-0.237	1.0166	0.1019	1.5707	0.0138	0.0746	0.2383	-0.1091	0.0006	0.1669	-0.2082	-0.262	-0.0144	0.1511	0.0339	0.0144	0.148	0.0132	0.1012	70.8948	8.4721	16.7867
62	3.8388	2.0643	1.6408	9.3225	0.8275	3.0298	0.1564	-0.139	0.4323	0.0617	-0.1382	-0.3011	-0.4314	0.4123	-0.0182	0.2371	-0.0375	0.0426	0.2183	-0.0304	0.1811	84.9311	15.7558	19.5065
63	1.9709	-1.0701	-0.0538	3.5906	0.9586	2.7137	-0.0736	-0.1398	-0.093	0.1783	0.132	-0.1467	0.1986	0.2421	-0.0585	0.1205	-0.0091	0.0061	0.2329	0.0135	0.1461	93.5818	-2.3427	26.0522
64	3.6232	1.1577	-2.275	2.0864	1.1879	6.4646	-0.0521	-0.1332	-0.1442	-0.05	-0.0121	0.0443	0.2449	0.2016	0.0642	0.1234	0.0663	-0.0178	0.185	0.0248	0.1269	93.7638	-7.0171	20.8607
65	2.7752	-0.5471	0.64	2.6051	-2.5238	8.0696	-0.0257	-0.072	-0.0366	-0.0495	-0.0327	-0.0405	0.0788	0.1044	0.0584	0.1333	0.0249	0.0095	0.1243	-0.0204	0.1283	88.0302	-6.5882	12.7096
66	1.9304	0.5298	-0.739	7.264	2.5656	6.5298	-0.0056	-0.1012	-0.1641	-0.091	-0.0088	-0.2782	-0.0948	0.4371	0.0144	0.1713	-0.013	0.0089	0.1381	0.0149	0.1467	87.8314	11.7646	6.3701
67	2.9472	0.908	-0.908	6.3058	-3.5749	2.2269	-0.1657	-0.0698	0.7117	0.3569	0.1392	-0.0271	-0.2513	-0.2332	0.0264	0.305	0.0606	-0.0501	0.2653	-0.1027	0.3443	75.9777	21.6733	15.0628
68	3.5204	0.0038	0.0331	0.9003	-0.2058	1.3487	0.0181	0.1586	0.3027	-0.0841	-0.0375	0.0969	-0.3101	-0.1488	0.0194	0.1823	0.0201	0.0131	0.1513	-0.0127	0.0946	75.6281	10.1359	25.7762
69	8.6418	-0.0545	-1.24	5.8054	-0.6104	4.9861	0.0523	-0.3598	0.3335	0.2631	-0.0192	0.2798	-0.3394	-0.266	-0.0331	0.2021	0.0019	-0.0051	0.1749	-0.0023	0.1583	76.6419	14.1342	30.0023
70	5.2076	-0.856	-0.4032	1.2179	0.4313	2.0874	0.0193	-0.0438	0.2801	-0.0187	-0.0094	-0.0691	-0.1535	-0.0435	-0.01	0.1487	0.0012	0.0173	0.131	0.0114	0.0927	76.8802	5.0216	29.7032
71	6.1595	0.0028	-0.551	1.4176	-0.4607	2.2593	-0.026	-0.0222	-0.4318	-0.0393	-0.0051	-0.0652	0.2825	0.0336	0.0311	0.1343	0.0096	0.0056	0.1039	0.0049	0.0769	76.4063	-5.893	26.7483
72	0.097	0.0814	0.4466	5.8631	0.6746	6.3962	0.007	-0.1524	0.0216	0.2091	-0.0026	0.5483	0.125	-0.782	-0.0045	0.1246	-0.0074	0.0147	0.2496	0.0021	0.145	62.8809	-1.4809	25.9933

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 6
2	X-RAY DIFFRACTION	2	A	7 - 39
3	X-RAY DIFFRACTION	3	A	40 - 47
4	X-RAY DIFFRACTION	4	A	48 - 72
5	X-RAY DIFFRACTION	5	A	73 - 78
6	X-RAY DIFFRACTION	6	A	79 - 89
7	X-RAY DIFFRACTION	7	A	90 - 123
8	X-RAY DIFFRACTION	8	A	124 - 129
9	X-RAY DIFFRACTION	9	A	130 - 145
10	X-RAY DIFFRACTION	10	A	146 - 152
11	X-RAY DIFFRACTION	11	A	153 - 161
12	X-RAY DIFFRACTION	12	A	162 - 177
13	X-RAY DIFFRACTION	13	A	178 - 195
14	X-RAY DIFFRACTION	14	A	196 - 203
15	X-RAY DIFFRACTION	15	A	204 - 229
16	X-RAY DIFFRACTION	16	A	230 - 249
17	X-RAY DIFFRACTION	17	A	250 - 259
18	X-RAY DIFFRACTION	18	A	260 - 266
19	X-RAY DIFFRACTION	19	B	3 - 11
20	X-RAY DIFFRACTION	20	B	12 - 36
21	X-RAY DIFFRACTION	21	B	37 - 46
22	X-RAY DIFFRACTION	22	B	47 - 72
23	X-RAY DIFFRACTION	23	B	73 - 83
24	X-RAY DIFFRACTION	24	B	84 - 89
25	X-RAY DIFFRACTION	25	B	90 - 124
26	X-RAY DIFFRACTION	26	B	125 - 133
27	X-RAY DIFFRACTION	27	B	134 - 147
28	X-RAY DIFFRACTION	28	B	148 - 169
29	X-RAY DIFFRACTION	29	B	170 - 179
30	X-RAY DIFFRACTION	30	B	180 - 184
31	X-RAY DIFFRACTION	31	B	185 - 195
32	X-RAY DIFFRACTION	32	B	196 - 200
33	X-RAY DIFFRACTION	33	B	201 - 226
34	X-RAY DIFFRACTION	34	B	227 - 231
35	X-RAY DIFFRACTION	35	B	232 - 250
36	X-RAY DIFFRACTION	36	B	251 - 264
37	X-RAY DIFFRACTION	37	C	1 - 5
38	X-RAY DIFFRACTION	38	C	6 - 35
39	X-RAY DIFFRACTION	39	C	36 - 46
40	X-RAY DIFFRACTION	40	C	47 - 83
41	X-RAY DIFFRACTION	41	C	84 - 90
42	X-RAY DIFFRACTION	42	C	91 - 120
43	X-RAY DIFFRACTION	43	C	121 - 139
44	X-RAY DIFFRACTION	44	C	140 - 145
45	X-RAY DIFFRACTION	45	C	146 - 164
46	X-RAY DIFFRACTION	46	C	165 - 178
47	X-RAY DIFFRACTION	47	C	179 - 190
48	X-RAY DIFFRACTION	48	C	191 - 196
49	X-RAY DIFFRACTION	49	C	197 - 208
50	X-RAY DIFFRACTION	50	C	209 - 222
51	X-RAY DIFFRACTION	51	C	223 - 231
52	X-RAY DIFFRACTION	52	C	232 - 244
53	X-RAY DIFFRACTION	53	C	245 - 256
54	X-RAY DIFFRACTION	54	C	257 - 266
55	X-RAY DIFFRACTION	55	D	3 - 10
56	X-RAY DIFFRACTION	56	D	11 - 38
57	X-RAY DIFFRACTION	57	D	39 - 48
58	X-RAY DIFFRACTION	58	D	49 - 72
59	X-RAY DIFFRACTION	59	D	73 - 82
60	X-RAY DIFFRACTION	60	D	83 - 88
61	X-RAY DIFFRACTION	61	D	89 - 119
62	X-RAY DIFFRACTION	62	D	120 - 126
63	X-RAY DIFFRACTION	63	D	127 - 145
64	X-RAY DIFFRACTION	64	D	146 - 165
65	X-RAY DIFFRACTION	65	D	166 - 179
66	X-RAY DIFFRACTION	66	D	180 - 192
67	X-RAY DIFFRACTION	67	D	193 - 198
68	X-RAY DIFFRACTION	68	D	199 - 221
69	X-RAY DIFFRACTION	69	D	222 - 229
70	X-RAY DIFFRACTION	70	D	230 - 246
71	X-RAY DIFFRACTION	71	D	247 - 259
72	X-RAY DIFFRACTION	72	D	260 - 266

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