PDB-3nzr: Crystal structure of 2-dehydro-3-deoxyphosphogluconate aldolase f...

ID or keywords:

Entry

Database: PDB / ID: 3nzr

Title

Crystal structure of 2-dehydro-3-deoxyphosphogluconate aldolase from Vibrio fischeri ES114

Components

2-dehydro-3-deoxyphosphogluconate aldolase

Keywords

LYASE / Structural Genomics / PSI-2 / Protein Structure Initiative / Midwest Center for Structural Genomics / MCSG / KDPG aldolase

Function / homology

Function and homology information

4-hydroxy-2-oxoglutarate aldolase / (R,S)-4-hydroxy-2-oxoglutarate aldolase activity / 2-dehydro-3-deoxy-phosphogluconate aldolase / 2-dehydro-3-deoxy-phosphogluconate aldolase activity / metal ion binding
Similarity search - Function

Biological species

Vibrio fischeri (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 1.9 Å

Authors

Nocek, B. / Marshall, N. / Feldmann, B. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: To be Published
Title: Crystal structure of 2-dehydro-3-deoxyphosphogluconate aldolase from Vibrio fischeri ES114
Authors: Nocek, B. / Marshall, N. / Feldmann, B. / Joachimiak, A.

History

Deposition	Jul 16, 2010	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 8, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3nzr.cif.gz	398.1 KB	Display	PDBx/mmCIF format
PDB format	pdb3nzr.ent.gz	346.4 KB	Display	PDB format
PDBx/mmJSON format	3nzr.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	3nzr_validation.pdf.gz	446.5 KB	Display	wwPDB validaton report
Full document	3nzr_full_validation.pdf.gz	454.6 KB	Display
Data in XML	3nzr_validation.xml.gz	43.1 KB	Display
Data in CIF	3nzr_validation.cif.gz	63 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/nz/3nzr ftp://data.pdbj.org/pub/pdb/validation_reports/nz/3nzr	HTTPS FTP

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Related structure data

Similar structure data	3mux-d 3npx-d 2nrh-d 4v0m-3 3vt2-2 4jln-d 6g5k-2 4m5u-2 5u14-d 2d0d-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetDB: apc38668

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: 2-dehydro-3-deoxyphosphogluconate aldolase

B: 2-dehydro-3-deoxyphosphogluconate aldolase

C: 2-dehydro-3-deoxyphosphogluconate aldolase

D: 2-dehydro-3-deoxyphosphogluconate aldolase

hetero molecules

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

1

A: 2-dehydro-3-deoxyphosphogluconate aldolase

B: 2-dehydro-3-deoxyphosphogluconate aldolase

hetero molecules

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

2

C: 2-dehydro-3-deoxyphosphogluconate aldolase

D: 2-dehydro-3-deoxyphosphogluconate aldolase

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

Unit cell

Length a, b, c (Å)	56.752, 136.451, 62.295
Angle α, β, γ (deg.)	90.00, 101.38, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	2-dehydro-3-deoxyphosphogluconate aldolase Mass: 26859.123 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio fischeri (bacteria) / Strain: ES114 / Gene: VF_2509 / Plasmid: pMCSG19 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q5E1U2, 2-dehydro-3-deoxy-phosphogluconate aldolase, 4-hydroxy-2-oxoglutarate aldolase
#2: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 681 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.2 Å³/Da / Density % sol: 44.11 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 0.2 MgCl, 0.1 Tris, 25% peg3500, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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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 315r / Detector: CCD / Date: Jun 14, 2010 / 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: 1.9→40 Å / Num. all: 72547 / Num. obs: 71125 / % possible obs: 97.9 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 3.5 % / B_iso Wilson estimate: 32 Å² / R_merge(I) obs: 0.11 / Net I/σ(I): 15
Reflection shell	Resolution: 1.9→1.93 Å / Redundancy: 3.4 % / R_merge(I) obs: 0.6 / Mean I/σ(I) obs: 2.5 / % possible all: 95.3

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
HKL-3000		phasing
REFMAC	5.5.0109	refinement
HKL-3000		data reduction
HKL-3000		data scaling

Refinement

Method to determine structure:

SAD / Resolution: 1.9→40 Å / Cor.coef. F_o:F_c: 0.96 / Cor.coef. F_o:F_c free: 0.932 / SU B: 8.586 / SU ML: 0.111 / Cross valid method: THROUGHOUT / σ(F): 2 / σ(I): 2 / ESU R Free: 0.151 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22531	3593	5.1 %	RANDOM
R_work	0.17438	-	-	-
all	0.18	71044	-	-
obs	0.17695	67451	97.61 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 25.867 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.61 Å²	0 Å²	-1.66 Å²
2-	-	1.71 Å²	0 Å²
3-	-	-	-1.75 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7312	0	2	681	7995

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.023	0.022	7439
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	4851
X-RAY DIFFRACTION	r_angle_refined_deg	1.69	1.974	10090
X-RAY DIFFRACTION	r_angle_other_deg	1.357	3	12038
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.568	5	982
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.616	26.224	286
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.165	15	1306
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	22.825	15	20
X-RAY DIFFRACTION	r_chiral_restr	0.109	0.2	1199
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.021	8285
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	1283
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	1.219	1.5	4865
X-RAY DIFFRACTION	r_mcbond_other	0.27	1.5	1999
X-RAY DIFFRACTION	r_mcangle_it	2.161	2	7854
X-RAY DIFFRACTION	r_scbond_it	3.543	3	2574
X-RAY DIFFRACTION	r_scangle_it	5.547	4.5	2233
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.901→1.951 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.309	258	-
R_work	0.256	4668	-
obs	-	-	91.51 %

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	0.6401	-0.3603	0.5428	1.7803	-0.3228	0.9646	0.0906	-0.1292	0.0211	0.1259	-0.0467	-0.0982	0.067	-0.0332	-0.0439	0.1688	-0.0224	-0.0014	0.1767	0.0217	0.1606	24.8074	17.09	37.7235
2	3.9747	-3.7193	0.8288	5.4841	-0.6791	1.4769	-0.0388	-0.4006	-0.0117	0.1039	0.0176	0.1024	0.1896	-0.3629	0.0213	0.1441	-0.057	0.0026	0.1817	0.0297	0.171	10.5828	16.875	35.2063
3	1.2036	-0.7697	0.9182	2.6952	-0.872	0.8929	-0.015	-0.075	0.1432	-0.054	0.0306	0.2676	0.0483	-0.185	-0.0156	0.1308	-0.0089	0.0124	0.2023	0.0002	0.1933	13.7216	29.4521	32.5126
4	1.9367	-3.7164	5.3255	8.4184	-9.1189	15.6038	-0.2084	-0.1126	0.0356	0.5497	0.2338	-0.2675	-0.4049	-0.2788	-0.0254	0.0989	-0.05	0.0836	0.2638	-0.1148	0.2466	10.5198	28.4366	37.8675
5	1.2165	1.351	-0.3671	2.8047	-1.7301	2.1685	-0.0534	0.0293	0.0526	0.02	0.1133	0.0831	0.05	-0.3102	-0.0599	0.1355	0.0114	-0.0007	0.1718	-0.0029	0.16	18.3231	29.5589	31.2766
6	5.4637	1.441	-3.1349	8.7736	-0.526	6.5083	-0.0642	0.0547	0.4224	-0.1846	-0.0243	0.2488	-0.0594	-0.1963	0.0885	0.1387	0.0079	-0.0033	0.146	0.0064	0.1566	20.217	38.7093	31.9184
7	1.026	0.7405	0.1394	1.1547	-0.1603	1.2847	0.0259	-0.0646	0.0586	0.0966	-0.0483	0.0829	-0.0909	-0.0876	0.0224	0.1546	0.0031	0.0045	0.1467	0.0028	0.1464	25.7168	34.3834	35.6125
8	1.323	0.2035	-0.3221	0.9406	0.0861	1.3207	-0.0353	0.0561	-0.0585	-0.0595	0.0249	-0.0649	0.0258	0.1239	0.0104	0.146	-0.0005	-0.0006	0.1426	-0.0002	0.162	34.5886	28.4998	24.9843
9	1.4569	-0.2224	0.1888	1.1583	0.2214	1.2345	-0.0051	0.1743	0.0021	-0.1693	0.0034	-0.0418	0.0485	0.0994	0.0017	0.1624	-0.0113	0.0105	0.1657	0.0014	0.1443	37.408	34.5386	20.1691
10	1.3623	0.8836	1.1025	1.6044	0.9803	3.2879	-0.0106	0.1249	-0.029	-0.0504	0.0364	-0.0115	0.0977	0.0445	-0.0258	0.1485	0.0148	0.0082	0.1535	0.0145	0.1596	34.2029	27.9611	28.0315
11	2.2103	0.3877	0.3634	1.3736	0.8213	2.6069	-0.0218	0.1521	-0.2112	-0.0269	0.1048	-0.1016	0.1417	0.1866	-0.083	0.1579	0.0173	0.0064	0.1237	-0.0024	0.1726	37.588	19.0704	25.7692
12	2.278	-0.1563	0.5303	0.9378	-0.5918	0.9149	0.0087	0.1201	-0.262	-0.0451	0.06	-0.1188	0.1794	-0.0137	-0.0686	0.2008	0.0044	-0.0087	0.1417	-0.0289	0.1903	28.5433	10.8644	23.8478
13	4.2869	0.3014	1.6301	0.9975	0.2154	0.8519	-0.0163	0.0248	0.0909	-0.0233	-0.0394	-0.0472	0.1047	-0.0482	0.0557	0.1805	-0.0071	0.0103	0.1448	0.015	0.1416	26.6384	16.5235	28.2954
14	4.9662	-2.2605	2.7304	3.128	-1.7918	3.2667	-0.039	0.0801	-0.1513	-0.1972	0.1589	0.15	0.1552	-0.2071	-0.1198	0.1864	-0.054	-0.012	0.1628	0.0283	0.1633	12.6303	12.149	26.6888
15	2.3255	-0.0899	1.1324	2.886	-0.9964	6.0231	-0.1516	0.0841	-0.3368	-0.1547	-0.0854	-0.2992	0.3731	-0.1254	0.237	0.1883	0.0037	-0.0183	0.1475	0.0145	0.2268	26.9263	4.2585	33.3316
16	2.6897	0.7954	-1.8077	1.7637	-2.3851	3.4648	0.1632	0.1091	0.1774	0.1076	0.1478	0.2386	-0.1704	-0.1875	-0.311	0.1944	0.0104	0.0266	0.138	0.026	0.2492	35.5362	65.1766	31.9422
17	1.4849	0.214	1.0713	0.7819	-0.3502	2.8802	0.0137	-0.0189	0.1605	0.0429	-0.0214	0.0317	-0.0975	-0.0122	0.0077	0.1568	-0.0221	-0.0036	0.1503	0.0141	0.1861	44.816	64.905	35.258
18	0.6037	0.2039	0.2481	1.1706	-1.0749	1.5386	0.0002	0.0136	0.078	0.1714	0.0184	0.0691	-0.1606	0.0398	-0.0186	0.1813	-0.0109	-0.0028	0.1657	-0.0045	0.1618	45.5453	61.03	41.2357
19	1.893	0.2611	-0.5172	10.9679	-2.4257	0.663	0.0081	-0.283	0.0862	0.4421	0.0754	0.231	-0.1094	-0.0058	-0.0836	0.2132	0.0276	0.026	0.2951	-0.0104	0.1276	40.3418	54.5942	50.9536
20	2.1942	-1.1249	0.5393	4.1352	0.3923	1.4726	-0.0201	-0.1031	0.0778	0.0942	-0.0067	0.0702	-0.104	-0.0617	0.0268	0.164	-0.0253	0.0066	0.1733	0.023	0.1517	42.526	57.9101	42.0135
21	4.8992	-2.3126	-1.2452	2.8302	0.6259	1.7399	-0.0266	-0.1605	-0.1087	0.144	0.0583	-0.1209	0.1413	0.0855	-0.0317	0.1614	-0.0051	-0.0115	0.1448	0.0042	0.1506	42.0899	43.6472	41.3316
22	0.6997	0.3386	0.2221	1.1173	0.0932	0.3558	-0.0019	-0.0819	0.0147	0.0893	-0.0124	0.0865	-0.0197	-0.0167	0.0143	0.1464	-0.0017	0.0031	0.1398	0.0051	0.1469	35.8023	49.0983	37.4732
23	0.9518	0.1058	0.069	0.5936	-0.0097	0.7116	-0.0192	0.0698	-0.0304	-0.0209	0.0265	-0.0148	-0.0063	0.0529	-0.0073	0.1431	-0.0157	-0.0071	0.1603	0.0075	0.145	43.0156	45.1083	26.5278
24	9.6399	-1.9565	0.4412	8.4818	2.6601	0.9792	0.0854	0.0333	-0.2375	0.2644	0.0789	-0.3815	0.147	0.1073	-0.1643	0.1878	0.1084	-0.0013	0.2654	-0.0264	0.1928	49.9664	33.6829	27.9053
25	2.3692	-0.3097	-0.1239	0.8098	0.638	1.6474	-0.0616	0.102	0.0525	-0.0547	0.0315	-0.0389	-0.0864	0.1398	0.0301	0.1639	-0.0063	-0.0008	0.1555	0.0222	0.1292	41.5964	46.5053	22.6505
26	14.2722	7.5798	3.3907	14.3112	7.625	4.112	0.0472	-0.2072	-0.006	-0.1484	0.2751	-0.5602	-0.0549	0.1147	-0.3223	0.1397	-0.1642	0.0195	0.4691	0.1273	0.125	55.1532	51.8066	16.0109
27	1.7057	1.0152	-0.0777	1.6269	0.1568	1.3973	-0.0906	0.0727	0.025	-0.0576	0.0594	0.044	-0.0775	0.0299	0.0312	0.1545	-0.0022	-0.0061	0.1567	0.0229	0.1372	44.5885	55.4313	20.76
28	1.2098	0.4594	0.7964	0.7784	0.1132	1.7635	-0.0459	0.0653	0.1198	-0.047	0.0372	0.0032	-0.0491	0.0709	0.0087	0.159	-0.0177	-0.0101	0.1524	0.0176	0.1616	48.8785	61.304	23.9328
29	1.4617	-0.4368	1.8973	1.0657	-1.3263	5.0983	-0.0312	0.0264	0.1906	0.0667	0.0168	-0.1175	-0.1044	0.3208	0.0144	0.1729	-0.0515	-0.019	0.1798	0.0136	0.1895	54.6163	67.939	35.3076
30	2.3687	3.7232	2.4888	5.8712	3.496	12.1503	-0.153	0.0932	0.04	-0.2251	0.1598	0.0588	-0.4188	-0.0055	-0.0068	0.1913	-0.0269	-0.0469	0.161	0.0425	0.2152	45.988	72.9328	20.5259
31	1.3128	0.5897	-0.2089	0.8632	0.0629	1.2039	-0.0526	0.1636	0.0995	-0.1776	0.0489	0.059	-0.0185	-0.051	0.0037	0.1855	-0.0165	-0.0094	0.1393	0.0022	0.1669	20.4337	64.8479	-3.4357
32	1.0105	0.3883	-0.5547	1.3596	0.3312	3.5175	-0.0511	-0.0048	0.219	-0.097	-0.0171	0.0577	-0.2226	-0.0934	0.0682	0.1712	-0.0025	-0.0174	0.1328	-0.007	0.1542	21.2412	72.1658	9.0751
33	0.9872	0.3086	0.232	1.467	-1.0431	2.5991	0.061	-0.11	-0.0183	0.1507	-0.1498	-0.066	-0.0508	0.0556	0.0888	0.1721	-0.0094	-0.0036	0.1446	-0.0266	0.1529	17.3871	60.2195	12.286
34	3.8976	5.765	0.8642	14.3177	-1.4801	1.5074	-0.0662	-0.2685	0.1126	0.1675	0.1134	0.2899	-0.1312	-0.3105	-0.0473	0.1595	-0.012	0.0219	0.1785	-0.0226	0.1693	10.528	63.3198	15.4495
35	0.6385	0.1966	0.6215	3.2653	-0.7363	1.7793	-0.0083	-0.0915	0.1161	0.0003	-0.0747	0.0836	-0.0703	-0.0731	0.083	0.1562	-0.0248	-0.003	0.1569	-0.0119	0.1572	16.1318	62.7408	8.7509
36	5.5256	-2.9883	1.1079	3.6663	-1.0366	1.8058	0.0114	-0.2726	-0.003	0.1029	0.0225	0.0324	0.0559	-0.1459	-0.0339	0.161	-0.0228	0.0023	0.1506	0.0006	0.1301	13.6011	49.8126	11.9217
37	0.9054	0.4445	0.5584	1.6835	-0.2001	0.66	0.0189	-0.04	0.0126	0.0055	-0.0062	0.0124	-0.0029	0.0033	-0.0127	0.1532	-0.0081	0.0055	0.1484	0.0002	0.137	14.1358	51.0206	3.5218
38	2.3358	-0.3257	-0.23	1.2871	0.31	0.6101	0.0254	0.0619	-0.1039	-0.0957	0.0283	-0.0732	0.0613	0.0509	-0.0537	0.1798	-0.0131	-0.0003	0.1629	-0.0096	0.1462	21.9032	47.2482	-1.1658
39	0.8606	0.0705	0.442	0.8737	-0.4489	1.5084	0.0826	0.0291	-0.162	-0.0238	-0.0089	-0.2516	0.0898	0.1577	-0.0736	0.1572	-0.0002	-0.0202	0.1558	-0.0173	0.2096	25.4533	38.3165	1.4737
40	3.8544	0.6509	2.0404	2.0009	0.5992	1.1217	0.0036	0.0818	-0.0125	-0.001	0.015	-0.1256	0.0223	0.0739	-0.0186	0.1665	0.0102	0.0236	0.1843	0.0034	0.125	20.9786	47.3074	-3.0583
41	3.2313	3.5457	-4.333	7.2566	-0.8779	10.2864	0.0976	0.0022	-0.2024	-0.0181	0.0167	-0.5497	-0.2857	-0.0304	-0.1143	0.1061	0.0287	-0.0328	0.1995	-0.0379	0.2861	37.9231	51.8386	0.5047
42	2.0274	-0.478	0.417	2.4006	0.8374	2.4377	0.0334	0.2045	-0.099	-0.2062	-0.0044	-0.2028	-0.0288	0.1323	-0.0291	0.1855	-0.028	0.0374	0.1578	0.0051	0.1636	28.4837	50.8858	-8.9275
43	0.7689	0.3512	-0.738	2.5038	-0.6085	3.0037	-0.1014	-0.0449	0.0269	-0.0828	0.0991	-0.3983	-0.052	0.1649	0.0023	0.1478	-0.0429	0.0363	0.1801	0.008	0.21	36.6387	62.0208	-1.4009
44	0.9432	0.4392	0.4556	1.4395	1.0557	2.5197	-0.0336	0.0176	0.0002	-0.064	0.0214	-0.203	-0.0402	0.0531	0.0122	0.1592	-0.0065	0.0082	0.1424	0.026	0.1835	30.039	61.2467	0.5293
45	1.0658	-0.2336	-0.2883	0.9214	0.0387	6.6393	-0.0155	0.0247	0.1411	-0.1468	0.0551	-0.1408	-0.2002	0.2152	-0.0396	0.188	-0.0461	-0.0086	0.1414	0.018	0.1897	31.0319	71.1336	-0.432
46	2.299	-0.6327	1.1366	1.3101	0.1726	0.7913	0.2471	-0.2361	-0.2155	0.1911	-0.1407	-0.0284	0.1908	-0.2139	-0.1064	0.2435	-0.1307	-0.0881	0.1543	0.053	0.1908	-3.3134	20.0498	4.1173
47	1.1265	0.1798	1.0335	4.0525	-1.9367	2.06	0.248	-0.1959	-0.1687	0.1224	-0.0655	0.0125	0.1525	-0.1867	-0.1824	0.1896	-0.0569	-0.0569	0.2146	-0.0102	0.1913	-5.4834	24.2607	-2.831
48	4.6952	8.1979	-2.9509	14.4447	-4.6771	3.9484	0.0808	-0.0417	0.2194	0.131	-0.2415	0.4188	-0.0729	-0.4518	0.1607	0.1372	-0.0067	-0.0229	0.2689	0.0152	0.2046	-10.853	35.5307	-5.3166
49	3.7859	2.7544	-0.5289	2.7619	-0.2462	0.4977	0.1335	0.1233	-0.0968	0.14	0.0097	-0.0778	0.1284	-0.1517	-0.1432	0.2392	-0.0679	-0.0396	0.1783	-0.0237	0.1473	-2.6429	29.7656	-3.8109
50	7.809	-0.5751	-2.5192	4.3601	0.0142	4.6424	-0.0579	0.2558	0.2232	-0.2149	-0.0524	0.086	-0.2117	-0.1516	0.1103	0.1719	-0.0107	-0.0068	0.1539	-0.0019	0.131	0.489	39.1166	-4.6976
51	1.2428	1.1461	0.0819	1.0758	0.1798	1.8021	0.0682	-0.0246	0.0424	0.0136	-0.0247	0.0445	-0.0136	-0.1438	-0.0435	0.1798	-0.0122	-0.0194	0.1407	0.008	0.1423	3.3019	36.1871	1.7019
52	3.4001	-1.4778	-0.8234	1.9527	0.6828	0.416	0.1053	-0.0706	0.0647	0.0906	0.0818	-0.2685	0.1843	-0.0012	-0.1871	0.277	-0.0206	-0.1361	0.1108	-0.0109	0.1807	13.6235	28.2446	1.3105
53	1.4374	0.7345	-0.5352	1.9458	0.5938	2.179	-0.0002	0.3088	-0.3288	-0.3838	0.2421	0.0248	0.1059	0.2091	-0.2419	0.2112	0.044	-0.1186	0.2094	-0.1308	0.264	19.0884	34.1444	-9.6834
54	1.599	-0.3282	-0.5136	1.4599	0.6834	1.0263	0.1326	0.0452	-0.1496	-0.0263	0.0092	-0.1128	0.1193	-0.0309	-0.1419	0.1786	-0.0059	-0.0601	0.1364	0.0106	0.1834	17.3268	29.5026	2.4281
55	6.535	6.584	4.2516	12.6664	-7.734	26.7527	0.056	-0.1852	-0.2246	-0.4063	-0.2058	-0.4234	1.0817	-0.1274	0.1498	0.2842	-0.0247	-0.2307	0.1062	-0.0341	0.2971	17.3334	13.5847	-6.0483
56	2.7808	0.029	0.5253	1.4067	0.8693	2.0065	0.1951	-0.1232	-0.2082	0.2776	-0.0472	-0.1621	0.3018	0.1282	-0.1479	0.2275	-0.0357	-0.1277	0.114	0.0414	0.2179	17.1177	21.2846	5.7147
57	3.4261	2.8412	-0.7154	2.373	-0.7405	1.5571	0.1262	0.0804	-0.419	0.0765	0.0792	-0.2985	0.1048	-0.1547	-0.2054	0.2592	0.008	-0.2082	0.0169	0.0115	0.3477	10.0776	10.6704	-0.9158
58	4.6174	2.0127	2.6309	0.9246	1.3553	2.4693	0.1109	0.0801	-0.3023	0.0424	-0.0128	-0.1057	0.078	-0.1073	-0.0981	0.2527	-0.0152	-0.1488	0.1269	-0.0134	0.2069	2.6797	16.8052	-3.4102
59	1.2232	-2.6561	1.3462	11.247	3.5334	9.096	0.2005	0.1496	-0.1814	0.2431	-0.2263	0.5349	0.9441	0.2913	0.0257	0.3348	-0.1077	-0.3099	0.1078	0.1661	0.4232	-2.8764	9.1003	-0.6544
60	17.278	-31.5304	9.0698	57.5461	-16.5544	4.7628	-1.2316	-1.0021	-0.3077	1.7929	1.6357	0.5892	-0.4966	-0.5424	-0.4041	0.765	-0.2678	-0.4966	0.2113	0.2702	0.4827	4.2502	6.2814	9.6568

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 18
2	X-RAY DIFFRACTION	2	A	19 - 31
3	X-RAY DIFFRACTION	3	A	32 - 53
4	X-RAY DIFFRACTION	4	A	54 - 58
5	X-RAY DIFFRACTION	5	A	59 - 77
6	X-RAY DIFFRACTION	6	A	78 - 83
7	X-RAY DIFFRACTION	7	A	84 - 108
8	X-RAY DIFFRACTION	8	A	109 - 130
9	X-RAY DIFFRACTION	9	A	131 - 149
10	X-RAY DIFFRACTION	10	A	150 - 164
11	X-RAY DIFFRACTION	11	A	165 - 189
12	X-RAY DIFFRACTION	12	A	190 - 206
13	X-RAY DIFFRACTION	13	A	207 - 222
14	X-RAY DIFFRACTION	14	A	223 - 238
15	X-RAY DIFFRACTION	15	A	239 - 246
16	X-RAY DIFFRACTION	16	B	2 - 8
17	X-RAY DIFFRACTION	17	B	9 - 25
18	X-RAY DIFFRACTION	18	B	26 - 46
19	X-RAY DIFFRACTION	19	B	47 - 56
20	X-RAY DIFFRACTION	20	B	57 - 73
21	X-RAY DIFFRACTION	21	B	74 - 82
22	X-RAY DIFFRACTION	22	B	83 - 107
23	X-RAY DIFFRACTION	23	B	108 - 134
24	X-RAY DIFFRACTION	24	B	135 - 140
25	X-RAY DIFFRACTION	25	B	141 - 166
26	X-RAY DIFFRACTION	26	B	167 - 172
27	X-RAY DIFFRACTION	27	B	173 - 196
28	X-RAY DIFFRACTION	28	B	197 - 222
29	X-RAY DIFFRACTION	29	B	223 - 241
30	X-RAY DIFFRACTION	30	B	242 - 246
31	X-RAY DIFFRACTION	31	C	2 - 18
32	X-RAY DIFFRACTION	32	C	19 - 31
33	X-RAY DIFFRACTION	33	C	32 - 50
34	X-RAY DIFFRACTION	34	C	51 - 56
35	X-RAY DIFFRACTION	35	C	57 - 72
36	X-RAY DIFFRACTION	36	C	73 - 86
37	X-RAY DIFFRACTION	37	C	87 - 104
38	X-RAY DIFFRACTION	38	C	105 - 128
39	X-RAY DIFFRACTION	39	C	129 - 149
40	X-RAY DIFFRACTION	40	C	150 - 162
41	X-RAY DIFFRACTION	41	C	163 - 169
42	X-RAY DIFFRACTION	42	C	170 - 190
43	X-RAY DIFFRACTION	43	C	191 - 202
44	X-RAY DIFFRACTION	44	C	203 - 227
45	X-RAY DIFFRACTION	45	C	228 - 246
46	X-RAY DIFFRACTION	46	D	2 - 26
47	X-RAY DIFFRACTION	47	D	27 - 46
48	X-RAY DIFFRACTION	48	D	47 - 56
49	X-RAY DIFFRACTION	49	D	57 - 77
50	X-RAY DIFFRACTION	50	D	78 - 83
51	X-RAY DIFFRACTION	51	D	84 - 107
52	X-RAY DIFFRACTION	52	D	108 - 125
53	X-RAY DIFFRACTION	53	D	126 - 140
54	X-RAY DIFFRACTION	54	D	141 - 163
55	X-RAY DIFFRACTION	55	D	164 - 170
56	X-RAY DIFFRACTION	56	D	171 - 189
57	X-RAY DIFFRACTION	57	D	190 - 206
58	X-RAY DIFFRACTION	58	D	207 - 229
59	X-RAY DIFFRACTION	59	D	230 - 241
60	X-RAY DIFFRACTION	60	D	242 - 246

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