PDB-3my7: The Crystal Structure of the ACDH domain of an Alcohol Dehydrogen...

ID or keywords:

Entry

Database: PDB / ID: 3my7

Title

The Crystal Structure of the ACDH domain of an Alcohol Dehydrogenase from Vibrio parahaemolyticus to 2.25A

Components

Alcohol dehydrogenase/acetaldehyde dehydrogenase

Keywords

OXIDOREDUCTASE / ACDH / PSI / MCSG /

Structural Genomics / Midwest Center for Structural Genomics /

Protein Structure Initiative

Function / homology

Function and homology information

acetaldehyde dehydrogenase (acetylating) activity / alcohol metabolic process / carbon utilization / alcohol dehydrogenase (NAD+) activity /

metal ion binding
Similarity search - Function

Biological species

Vibrio parahaemolyticus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 2.3 Å

Authors

Stein, A.J. / Weger, A. / Volkart, L. / Gu, M. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: To be Published
Title: The Crystal Structure of the ACDH domain of an Alcohol Dehydrogenase from Vibrio parahaemolyticus to 2.25A
Authors: Stein, A.J. / Weger, A. / Volkart, L. / Gu, M. / Joachimiak, A.

History

Deposition	May 10, 2010	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 2, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Nov 8, 2017	Group: Refinement description / Category: software Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3my7.cif.gz	600.5 KB	Display	PDBx/mmCIF format
PDB format	pdb3my7.ent.gz	517.8 KB	Display	PDB format
PDBx/mmJSON format	3my7.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/my/3my7 ftp://data.pdbj.org/pub/pdb/validation_reports/my/3my7	HTTPS FTP

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Related structure data

Similar structure data	3huf-5 6lb7-2 4i0d-2 3wyo-d 6s9p-d 5zhx-3 4hzt-2 4i1c-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
Other databases	TargetDB: APC91449.1

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#127 - Jul 2010 Crystallins similarity (5) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (5)

Deposited unit

A: Alcohol dehydrogenase/acetaldehyde dehydrogenase

B: Alcohol dehydrogenase/acetaldehyde dehydrogenase

C: Alcohol dehydrogenase/acetaldehyde dehydrogenase

D: Alcohol dehydrogenase/acetaldehyde dehydrogenase

hetero molecules

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

1

A: Alcohol dehydrogenase/acetaldehyde dehydrogenase

D: Alcohol dehydrogenase/acetaldehyde dehydrogenase

hetero molecules

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

2

B: Alcohol dehydrogenase/acetaldehyde dehydrogenase

C: Alcohol dehydrogenase/acetaldehyde dehydrogenase

hetero molecules

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

Unit cell

Length a, b, c (Å)	66.654, 145.489, 91.986
Angle α, β, γ (deg.)	90.00, 105.81, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Alcohol dehydrogenase/acetaldehyde dehydrogenase Mass: 48742.500 Da / Num. of mol.: 4 / Fragment: residues 1-452 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio parahaemolyticus (bacteria) / Strain: RIMD 2210633 / Gene: VP2121 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q87MW0
#2: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 100 / 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: 2.23 Å³/Da / Density % sol: 44.9 %
Crystal grow	Temperature: 277 K / pH: 8.5 Details: 30% PEG 400, 0.1M Tris pH 8.5, 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
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Nov 9, 2009
Radiation	Monochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9794 Å / Relative weight: 1
Reflection	Resolution: 2.25→50 Å / Num. obs: 79755 / % possible obs: 99.8 % / Redundancy: 3.4 % / R_merge(I) obs: 0.084 / Net I/σ(I): 8.1
Reflection shell	Resolution: 2.25→2.33 Å / Redundancy: 3.3 % / R_merge(I) obs: 0.547 / % possible all: 100

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
REFMAC		refinement
PDB_EXTRACT	3.004	data extraction
SBC-Collect		data collection
SHELX		phasing
MLPHARE		phasing
DM		phasing
RESOLVE		phasing
Coot		model building

Refinement

Resolution: 2.3→50 Å / Cor.coef. F_o:F_c: 0.933 / Cor.coef. F_o:F_c free: 0.902 / SU B: 19.674 / SU ML: 0.217 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.388 / ESU R Free: 0.27 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.281	3748	5 %	RANDOM
R_work	0.229	-	-	-
obs	0.232	78260	99.7 %	-

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: 45.5 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-2.49 Å²	0 Å²	0.73 Å²
2-	-	-1.64 Å²	0 Å²
3-	-	-	4.52 Å²

Refinement step

Cycle: LAST / Resolution: 2.3→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11853	0	4	100	11957

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.022	12025
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.373	1.956	16372
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.087	5	1636
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.89	25.425	424
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.141	15	1865
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.01	15	40
X-RAY DIFFRACTION	r_chiral_restr	0.096	0.2	2024
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.021	8869
X-RAY DIFFRACTION	r_gen_planes_other
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	0.437	1.5	8194
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.808	2	13056
X-RAY DIFFRACTION	r_scbond_it	1.668	3	3831
X-RAY DIFFRACTION	r_scangle_it	2.469	4.5	3315
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.3→2.36 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.334	293	-
R_work	0.27	5169	-
obs	-	-	99.98 %

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	10.1258	-14.8966	-13.5425	21.9911	19.7546	18.4988	0.3513	-0.7437	0.6747	-0.8468	1.1582	-0.782	-0.104	0.719	-1.5095	1.1083	-0.2408	-0.299	0.5606	0.2735	1.0241	10.5009	13.9653	-24.4902
2	2.0551	-0.3639	1.881	4.3711	-0.7449	12.4184	-0.1218	0.032	-0.1909	-0.1347	0.1355	-0.3275	-0.0628	-0.2592	-0.0138	0.1756	0.0262	0.08	0.2065	-0.0123	0.2374	12.2701	5.6255	-10.6767
3	3.1826	-1.2753	-0.3023	3.5495	-0.6364	2.9889	0.0175	-0.0847	0.2801	0.0201	-0.0582	-0.2076	0.0478	0.0383	0.0407	0.0925	-0.0521	0.0158	0.0658	-0.0042	0.1253	1.192	24.9526	-2.5869
4	1.2114	-3.1889	1.6593	12.7619	-6.1982	4.7469	0.0075	-0.1937	-0.3226	0.6445	0.0302	0.2989	0.1513	-0.0659	-0.0376	0.2238	-0.0284	-0.0337	0.2642	0.0988	0.1912	0.7339	11.2014	6.63
5	1.6504	0.4096	-0.6148	4.3192	0.3301	1.5456	0.1045	0.0737	-0.1594	-0.0234	-0.2109	0.267	0.1958	0.1417	0.1065	0.1454	-0.0359	0.0067	0.1677	-0.0373	0.091	-0.533	9.1621	-6.2363
6	4.4565	1.3713	-0.9969	2.778	0.9994	0.9491	0.0117	0.0005	-0.1935	-0.0933	-0.0874	0.013	-0.0422	-0.039	0.0756	0.1578	0.0472	-0.0135	0.0693	-0.0279	0.0493	3.007	11.3157	-7.2781
7	1.9175	-0.103	0.9769	2.8606	-1.4571	3.0629	0.0499	0.3526	0.0038	-0.3945	-0.0224	-0.1809	-0.0414	0.2573	-0.0275	0.1732	-0.0062	0.0839	0.1693	0.0179	0.0696	8.2247	18.3274	-11.0523
8	1.4454	1.5942	-1.4745	2.4254	-1.0514	2.0039	-0.2328	0.4151	0.1821	-0.6029	0.2494	0.4097	-0.0799	-0.5797	-0.0167	0.4538	-0.0002	-0.0278	0.3625	0.0119	0.1901	-1.091	7.8006	-18.7658
9	3.8179	-2.1826	1.8777	9.6528	1.9351	2.8779	0.0097	0.4752	0.506	-0.9333	-0.1088	0.2976	-0.4434	0.1028	0.0991	0.3488	-0.0693	-0.0171	0.3568	-0.003	0.3615	-9.8985	5.7308	-15.2113
10	5.6946	1.3955	0.8006	6.3474	-1.4855	0.7212	-0.0342	-0.2979	0.6682	0.2394	0.0862	0.3208	-0.2069	-0.0504	-0.052	0.1953	-0.0452	0.0587	0.114	-0.0483	0.1864	-32.279	22.9442	1.4677
11	10.5535	2.8299	0.196	4.3653	-0.1049	0.0166	-0.0868	-0.3312	-0.3916	0.4475	0.0511	-0.1465	-0.0192	0.0139	0.0357	0.1918	0.0551	-0.0105	0.2212	0.0723	0.2175	-18.7137	25.7915	-4.5382
12	10.1809	-0.0774	-3.3717	6.0136	1.7977	5.6359	-0.1536	-0.2636	0.6532	0.5395	0.1719	0.6178	-0.1519	-0.2461	-0.0183	0.136	0.0462	0.0247	0.1148	0.0181	0.1178	-39.2352	26.0793	-3.0642
13	4.773	-0.0539	-1.4606	3.7527	-0.0713	3.2178	-0.0027	0.2336	0.3758	-0.1668	0.0026	0.1616	-0.0751	-0.0867	0.0001	0.1713	-0.0042	-0.0789	0.1652	0.0443	0.1571	-27.7569	30.5259	-14.4442
14	2.7771	-4.9184	4.4691	9.0686	-8.3462	7.7849	0.269	0.638	0.2541	-0.3931	-0.6803	-0.3351	0.1999	0.5077	0.4112	0.3483	0.1073	-0.1265	0.6596	0.17	0.3817	-21.0892	35.5917	-16.2436
15	3.0032	0.2399	-0.1236	10.1429	2.159	3.3268	-0.0288	0.1884	0.1815	-0.1721	0.0167	0.2483	0.1276	-0.0801	0.012	0.146	0.0175	-0.0043	0.1897	0.0453	0.0323	-29.6854	26.5392	-13.1305
16	2.9012	1.9462	-0.5426	3.4137	-1.5229	1.7183	-0.0076	-0.094	-0.1899	0.018	0.0013	0.003	0.0117	0.0016	0.0062	0.143	0.0187	-0.0271	0.1317	-0.0175	0.0865	-32.1466	17.2568	-4.5623
17	2.6843	-4.4941	-0.3938	11.9948	1.384	0.1757	-0.302	-0.4835	-0.3354	0.9232	0.1719	1.0609	0.12	-0.0388	0.1301	0.2091	-0.1128	0.0729	0.3173	0.0552	0.1899	-37.0934	10.3997	5.0865
18	0.3438	-2.1117	-0.765	17.3705	8.8909	5.7723	0.0657	-0.0922	0.1451	-0.3561	-0.1522	-0.5523	-0.2794	-0.445	0.0865	0.25	-0.0202	-0.0273	0.2763	0.0536	0.2631	-27.3772	11.9725	1.8282
19	7.525	4.3688	-4.4696	2.5376	-2.5953	2.6559	-0.2519	-0.4391	-0.8794	-0.171	-0.2565	-0.4956	0.1532	0.2545	0.5083	0.5762	0.0224	-0.1721	0.6016	-0.133	0.5325	-14.9755	13.7722	2.0116
20	1.9643	-6.6794	1.3035	23.2498	-4.5442	0.9151	-0.1728	-0.1772	-0.4101	0.553	0.3937	1.0216	-0.0466	-0.0335	-0.221	0.2681	0.015	0.0492	0.2541	0.097	0.3887	0.7594	-6.1642	1.9221
21	2.892	-0.3077	-2.0423	1.5155	2.0422	17.4792	-0.012	0.2422	0.0904	-0.2326	-0.0665	0.2778	0.0347	-0.0184	0.0785	0.2243	0.0313	-0.0652	0.211	0.0335	0.3639	-46.0535	-5.3298	28.11
22	9.222	-2.773	-3.4777	7.3968	4.0408	8.5048	-0.4614	-0.5317	-0.3774	0.6073	0.4156	0.6205	0.1423	0.1398	0.0458	0.1456	-0.0362	0.0216	0.1854	0.0493	0.1787	-42.2889	-20.7726	41.5154
23	5.5609	-1.6202	-0.3032	2.9603	0.3362	9.3672	0.1646	0.2244	-0.1735	-0.1334	-0.0634	-0.1037	0.0946	0.6072	-0.1012	0.1883	-0.0274	-0.0593	0.1751	-0.0833	0.3575	-30.3838	-29.821	27.1121
24	0.8123	-1.8543	-0.4313	7.314	5.2958	6.3029	-0.168	-0.1325	-0.0235	0.8526	0.3786	-0.0603	0.685	0.2278	-0.2106	0.207	-0.0277	-0.0021	0.2383	-0.0185	0.321	-32.6534	-21.7372	42.8186
25	1.0171	-3.3278	-0.0633	27.8925	2.5305	0.3238	-0.0989	-0.1979	0.1016	1.3293	0.1006	-0.1947	0.1715	-0.065	-0.0017	0.4411	-0.0534	0.1149	0.3401	-0.031	0.3294	-38.7842	-2.1914	53.4684
26	1.0501	0.3185	1.0261	4.289	0.7915	1.1239	-0.0104	-0.0376	-0.0636	0.1379	-0.0761	0.0261	-0.0247	-0.0211	0.0864	0.1888	-0.0279	-0.0082	0.2002	0.0366	0.307	-34.1372	-6.2098	37.4899
27	2.8984	0.933	1.2662	3.8193	-0.0058	0.6027	-0.0013	0.016	-0.0402	-0.0907	0.0432	0.0369	0.0085	-0.001	-0.0418	0.11	0.0162	0.0206	0.1226	0.0137	0.2056	-36.5548	-12.1065	33.7295
28	2.8396	0.8393	-1.8432	1.5914	0.5949	4.1641	0.0988	0.5003	0.1301	-0.1677	-0.0117	0.0911	0.1271	-0.3181	-0.087	0.1474	0.013	-0.0352	0.2131	-0.0113	0.2112	-42.7252	-17.1855	28.9157
29	1.0759	0.8955	1.2863	1.965	0.3671	2.0026	-0.1315	0.3832	-0.1043	-0.4099	0.1201	-0.3101	-0.1056	0.5572	0.0115	0.3356	0.0369	0.0256	0.3249	0.0111	0.2676	-34.3015	-5.7409	22.6981
30	5.9147	-0.9266	0.4655	7.3673	-4.7791	3.4366	-0.1037	0.3532	-0.8305	-0.7	-0.1108	-0.3166	0.5488	0.4242	0.2145	0.377	0.001	0.0179	0.4861	-0.0004	0.382	-24.6218	-3.2825	27.5454
31	1.8786	1.498	-1.1068	6.8257	0.2756	0.9554	0.0605	0.1463	-0.0131	0.1781	-0.0488	0.2669	-0.0056	-0.0386	-0.0117	0.1339	-0.0016	0.033	0.1405	-0.0745	0.1496	-2.4073	-24.6331	38.5329
32	18.3698	1.8821	2.6641	8.6435	3.4196	7.1341	0.061	0.315	0.3238	0.0226	-0.2726	0.1913	-0.209	0.1677	0.2115	0.1691	0.0536	0.046	0.2008	-0.0365	0.2616	-17.5921	-28.1046	31.9553
33	1.6739	1.0029	1.0351	3.961	0.2855	2.5602	0.0674	0.2962	-0.3039	0.0236	-0.0672	-0.0442	0.1479	-0.0137	-0.0001	0.143	0.0477	0.0432	0.1863	-0.0438	0.1487	-1.2844	-28.7636	31.7577
34	3.5888	0.415	-0.227	1.2717	1.7532	3.2667	-0.0011	0.9015	-0.0065	-0.4553	-0.0247	0.1121	-0.1119	-0.1916	0.0258	0.6575	0.0886	-0.0738	0.4898	-0.0574	0.2483	-11.063	-29.1305	18.0091
35	5.2644	2.2525	0.3001	4.2586	0.5695	2.9364	0.004	0.277	0.4357	-0.3787	0.0589	-0.1308	-0.2488	0.3214	-0.0629	0.2863	0.0379	0.0375	0.2824	-0.0095	0.212	-4.4047	-22.9102	24.081
36	12.8581	5.2718	3.6904	3.6733	2.0477	1.8461	-0.2227	0.6449	-0.549	-0.4008	0.0679	-0.2525	-0.0351	0.1995	0.1548	0.2558	0.0518	0.0856	0.2835	-0.0008	0.1983	-4.378	-24.0192	27.568
37	7.1242	-0.6616	-2.6435	5.2524	0.1104	3.0504	0.0474	0.4753	0.3491	-0.1576	-0.1684	0.0552	0.0227	0.088	0.1209	0.1453	-0.0254	0.0268	0.1013	-0.022	0.2534	-1.2112	-14.9884	36.9661
38	10.1819	0.8472	3.7208	14.6062	1.1929	1.4504	0.0059	-0.7792	0.7279	0.8439	-0.1881	-0.1575	-0.0375	-0.1956	0.1823	0.3745	-0.2177	0.0665	0.4043	-0.1478	0.3717	1.6774	-11.7473	44.6352
39	2.207	-3.4488	2.4596	15.6939	-3.882	2.7434	-0.0134	0.177	0.0449	-0.5575	-0.0482	0.7297	-0.0256	0.1804	0.0616	0.2208	0.037	0.0157	0.179	-0.0679	0.2891	-9.0792	-16.165	41.7967
40	1.6125	-2.7528	-1.3679	7.2041	1.8206	1.4107	-0.1723	-0.2949	0.1062	0.2662	0.345	-0.5333	0.1489	0.276	-0.1727	0.2313	-0.0127	-0.0498	0.2737	-0.0292	0.2395	-32.446	-0.6608	46.6144
41	5.6176	-5.4589	-2.3733	7.0276	-1.7153	10.4002	0.3278	0.1291	-0.0655	-0.397	-0.1724	0.1429	0.0376	0.1498	-0.1554	0.4182	-0.0319	0.1775	0.597	0.0345	0.2612	-4.3127	15.9779	20.75
42	2.406	0.6162	2.1208	4.6766	-0.4203	13.7238	0.0055	0.2475	-0.0995	0.0404	0.1267	-0.3749	0.204	0.1516	-0.1323	0.0801	0.0465	0.0566	0.2305	-0.0369	0.1635	-0.7125	7.3597	36.9958
43	5.4475	-4.5313	1.1165	13.4548	-2.1517	3.2143	-0.3026	-0.3691	0.2503	0.6711	0.2823	-0.3115	0.0522	0.0509	0.0203	0.0864	-0.0317	-0.0049	0.1689	-0.0045	0.0434	-6.0912	21.3364	48.0082
44	3.1303	-2.641	0.1823	7.8146	-2.6335	2.4765	-0.1128	-0.1355	0.387	0.1633	0.2177	0.1925	-0.058	-0.2691	-0.1049	0.0793	-0.0542	0.0114	0.1441	-0.0254	0.1147	-16.9645	27.1438	44.1126
45	1.6334	-3.9	-0.4881	30.6416	1.2679	0.1498	-0.5104	-0.1286	-0.3902	1.3899	0.4343	-0.1083	0.1678	0.0362	0.0761	0.5084	0.0728	-0.0589	0.2886	0.0305	0.3147	-9.5429	-0.6096	53.8144
46	1.3913	0.5939	-0.6962	3.1642	0.506	0.6283	0.094	0.0632	-0.1533	0.2667	-0.2152	-0.159	0.0377	-0.0098	0.1213	0.1617	0.005	0.0141	0.2633	0.0247	0.1547	-13.8931	7.7807	38.9155
47	1.4813	1.1693	-1.464	4.586	0.2887	2.4465	0.0257	0.0957	-0.1895	0.1289	-0.2009	0.0288	-0.066	0.1404	0.1753	0.0583	-0.0553	0.0181	0.3013	-0.0858	0.047	-11.3331	14.5413	39.8607
48	2.5201	-1.2211	1.7487	3.2861	-1.7378	4.0327	0.0422	0.2538	0.4404	-0.2731	-0.1357	-0.1388	-0.1278	0.1295	0.0935	0.133	-0.0062	0.0695	0.1698	0.0303	0.124	-7.0697	22.0359	34.8264
49	1.0628	1.3901	0.7024	2.8035	-0.457	3.1847	-0.078	0.228	0.1458	-0.3596	0.1958	0.3423	0.0526	-0.1003	-0.1178	0.236	0.074	0.0099	0.3016	-0.022	0.103	-13.1087	12.3953	27.2378
50	6.4434	0.3886	2.4358	5.8094	4.9677	7.6069	-0.0471	0.0471	0.7931	-0.4352	-0.1061	0.3177	-0.8009	-0.4413	0.1531	0.3116	0.0107	-0.0166	0.4358	0.0016	0.2092	-23.7227	8.5822	29.9909
51	5.1063	1.4918	0.7526	6.8281	-0.9602	3.1369	-0.0018	-0.1687	0.5243	0.2686	0.0333	0.1786	-0.101	0.0637	-0.0314	0.0953	-0.0035	-0.0267	0.0888	-0.0278	0.0692	-44.9797	24.4739	47.5698
52	14.4347	7.0098	3.1151	7.7949	-1.9734	3.4503	-0.1606	0.1087	-0.0317	0.0929	0.3526	0.1663	-0.1043	-0.241	-0.192	0.3328	0.0195	-0.0107	0.1634	0.0783	0.282	-30.2554	29.214	42.0746
53	4.9758	1.9444	-1.9085	4.8927	-0.5978	3.3521	-0.0078	-0.0534	0.4269	0.1991	-0.062	0.2288	-0.2468	-0.1967	0.0698	0.1021	0.0178	-0.0269	0.1348	-0.0092	0.0606	-49.2177	27.0132	42.9766
54	4.1178	-0.6992	-1.9515	3.2853	-1.9996	5.2296	0.03	0.2141	0.3008	-0.1429	-0.11	0.0847	-0.2935	0.0787	0.08	0.1352	0.0218	-0.0522	0.2069	0.0243	0.2989	-44.4579	35.8534	35.1801
55	1.5442	1.5545	-2.9295	1.7399	-3.1727	5.8641	-0.2339	0.1927	-0.0895	-0.2734	-0.1364	-0.2123	0.4086	0.0246	0.3703	0.3148	0.1107	-0.1477	0.6143	0.1367	0.3564	-32.2639	32.1487	29.1967
56	3.8202	1.9965	-0.2456	7.8819	0.3021	3.7268	-0.1654	0.3603	0.3971	-0.2937	0.0269	0.1903	0.0756	0.0187	0.1385	0.1745	0.0601	-0.045	0.2163	0.0801	0.1325	-42.5218	33.4252	32.9803
57	11.2208	5.636	-2.2511	3.4333	-0.5569	2.9835	-0.2311	0.0845	0.4014	-0.1323	0.1341	0.1365	0.0244	0.0285	0.0969	0.1661	0.0319	-0.0253	0.1373	0.0388	0.0783	-43.1287	26.1862	35.7622
58	3.1547	-1.3114	1.9337	4.3863	1.0185	3.3879	0.0609	0.1445	-0.3257	0.0846	-0.0808	0.004	0.0921	-0.2298	0.0199	0.1292	-0.0462	-0.0073	0.109	-0.0605	0.1269	-47.4235	14.8857	44.6272
59	1.8166	-2.646	-3.4002	10.7681	6.0093	6.882	-0.0764	-0.0754	-0.114	-0.5622	-0.0557	-0.207	-0.2804	-0.0068	0.1322	0.3638	0.0559	0.0327	0.213	0.0606	0.1666	-39.7258	14.3937	46.931
60	2.3541	-5.6544	0.7272	14.2154	-0.7595	1.8855	-0.0501	-0.0602	-0.5231	0.1558	0.2158	1.2319	0.1495	-0.049	-0.1657	0.1596	-0.054	0.0472	0.2436	0.0057	0.231	-14.4501	-1.9508	45.7516
61	17.667	4.2687	10.8367	14.5702	11.8115	12.89	-0.3231	0.8394	-0.051	-0.5521	-0.034	0.5523	-0.5391	0.3357	0.3571	0.6412	0.2241	-0.1641	0.7366	0.0386	0.5197	-31.2258	-9.4383	-24.6753
62	6.1956	0.5143	2.8954	1.7436	-1.4625	9.7274	-0.0615	-0.3045	-0.0063	0.3243	-0.0414	0.3705	0.2178	-0.2755	0.1029	0.3224	0.1682	0.0186	0.4163	-0.0375	0.4815	-35.1494	-7.9238	-5.1102
63	5.1336	-3.7811	-2.1152	6.2086	2.3134	5.7601	-0.0089	-0.1033	-0.4813	-0.0545	-0.094	0.5981	0.0411	0.1724	0.1029	0.181	-0.0759	-0.0343	0.2422	-0.0251	0.3967	-23.7006	-28.9668	-8.2025
64	0.3497	-0.3744	0.0262	3.035	0.9369	0.3983	-0.0337	0.0037	-0.066	0.2566	-0.1248	0.288	0.0001	-0.0722	0.1585	0.3301	0.0258	0.0092	0.3178	-0.0003	0.2964	-21.7235	-12.9556	-0.018
65	8.5085	-5.7997	-0.4194	7.3205	3.3762	2.948	-0.007	0.2023	-0.2084	-0.1512	-0.3181	0.5258	-0.2948	-0.2108	0.3251	0.2799	0.0415	-0.0096	0.1962	0.0373	0.2149	-22.9715	-17.9533	-6.2757
66	2.0055	-0.9107	-0.7086	4.6588	1.4418	4.0837	0.181	0.3824	-0.1692	-0.3294	-0.0971	0.4386	0.0793	-0.3996	-0.0839	0.2267	0.0457	-0.0926	0.3209	-0.0493	0.2971	-28.4546	-18.6211	-12.5471
67	3.6993	0.407	-2.8955	9.8729	0.1653	4.388	-0.0148	0.4868	-0.2466	-0.947	0.0827	-0.4384	-0.378	0.1541	-0.0679	0.4711	0.1053	-0.109	0.5339	-0.0598	0.274	-25.4533	-11.1299	-21.0973
68	9.0438	2.1032	1.7703	1.7252	-1.1904	2.4878	0.027	-0.2332	0.3198	-0.2779	0.0427	0.1929	0.2814	-0.345	-0.0697	0.3776	0.157	-0.0357	0.4651	-0.0439	0.2297	-19.9663	-7.1326	-13.4712
69	13.6548	-15.1936	-1.8461	26.2839	-1.7324	1.9572	-0.509	-0.1555	-0.567	-0.7771	0.1963	-0.01	0.819	0.2471	0.3126	0.6247	0.0136	0.0602	0.6962	-0.0362	0.4331	-12.1404	-6.1709	-18.0075
70	2.424	-1.7917	0.3702	3.9411	-0.6287	1.1683	-0.0796	0.3505	0.2398	-0.0097	-0.1022	0.0448	-0.274	-0.0844	0.1817	0.215	-0.0013	0.0127	0.1645	-0.0097	0.2105	6.2672	-24.3347	-4.8426
71	5.0092	2.948	-2.0535	5.9002	-1.6792	0.897	0.0727	-0.0543	-0.0088	0.3562	-0.0746	0.1655	-0.0453	0.0403	0.0018	0.2467	0.1105	0.0616	0.344	-0.0656	0.2752	-3.9285	-28.3241	-9.6923
72	3.0893	0.0446	0.1124	5.9383	0.6568	2.0152	0.1433	0.2686	0.0029	-0.0312	-0.1055	-0.2673	0.2358	0.3022	-0.0378	0.1683	0.047	0.0359	0.217	0.0157	0.1306	13.199	-33.4383	-9.5267
73	9.4901	-1.5235	-4.5621	9.0727	-0.0871	2.2718	0.4262	0.6054	0.555	-1.1984	-0.1893	-0.2698	-0.1079	-0.2592	-0.2369	0.453	0.1096	0.1261	0.6317	0.0519	0.1795	6.5063	-29.9669	-25.9668
74	4.7358	-1.9426	-0.116	6.8297	2.0485	0.6805	0.2098	0.4295	-0.1404	-0.5939	-0.2094	-0.0096	-0.1228	-0.076	-0.0003	0.3956	0.0096	0.0417	0.4653	-0.0667	0.2531	-1.5182	-35.4961	-21.3317
75	0.0029	0.0146	0.0092	3.8125	3.72	3.646	-0.023	0.024	0.0247	-0.6495	0.2176	-0.1247	-0.6011	0.2298	-0.1946	0.3616	0.0668	0.0802	0.483	0.143	0.4044	9.0828	-24.7962	-18.9066
76	4.5526	1.14	1.2592	2.0869	0.8706	1.7985	0.1415	0.411	0.3893	-0.0783	-0.1321	-0.3248	0.0033	0.1748	-0.0095	0.2239	0.0349	0.0589	0.2242	0.0776	0.2625	11.9819	-21.6323	-11.7472
77	1.1948	-1.8834	-1.5569	10.8157	-3.3997	8.6822	0.2072	0.5466	0.2334	-0.5745	-0.4155	0.0766	-0.2339	-0.358	0.2083	0.1492	-0.0358	0.0428	0.5242	0.2802	0.5974	5.928	-17.2508	-7.1121
78	8.8672	-4.4921	3.0046	9.5101	-1.5137	3.6276	0.1893	0.0088	0.4022	0.1955	-0.0972	-0.6687	-0.2347	0.3361	-0.0922	0.306	-0.0373	-0.0095	0.2062	-0.0225	0.4443	12.5438	-14.7236	1.7447
79	1.0465	1.1835	-2.1531	16.362	-2.4299	4.4466	0.0135	0.3897	0.0577	-0.2347	0.0622	0.6017	0.0401	-0.7877	-0.0757	0.2159	0.0394	0.0681	0.2011	0.0027	0.3141	2.3117	-21.1335	0.1547
80	3.5546	-3.4108	0.2951	6.1584	-0.6448	0.1004	-0.0794	0.1377	-0.0378	0.4234	0.0074	-0.3378	-0.0067	0.0902	0.072	0.3099	0.0519	-0.0307	0.3783	0.0288	0.1576	-20.1322	-1.4855	2.4504

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	0 - 7
2	X-RAY DIFFRACTION	2	A	8 - 28
3	X-RAY DIFFRACTION	3	A	29 - 70
4	X-RAY DIFFRACTION	4	A	71 - 89
5	X-RAY DIFFRACTION	5	A	97 - 122
6	X-RAY DIFFRACTION	6	A	123 - 139
7	X-RAY DIFFRACTION	7	A	140 - 171
8	X-RAY DIFFRACTION	8	A	172 - 195
9	X-RAY DIFFRACTION	9	A	196 - 212
10	X-RAY DIFFRACTION	10	A	215 - 234
11	X-RAY DIFFRACTION	11	A	235 - 250
12	X-RAY DIFFRACTION	12	A	251 - 263
13	X-RAY DIFFRACTION	13	A	264 - 296
14	X-RAY DIFFRACTION	14	A	297 - 312
15	X-RAY DIFFRACTION	15	A	313 - 336
16	X-RAY DIFFRACTION	16	A	337 - 378
17	X-RAY DIFFRACTION	17	A	379 - 386
18	X-RAY DIFFRACTION	18	A	387 - 400
19	X-RAY DIFFRACTION	19	A	401 - 434
20	X-RAY DIFFRACTION	20	A	435 - 449
21	X-RAY DIFFRACTION	21	B	2 - 28
22	X-RAY DIFFRACTION	22	B	29 - 46
23	X-RAY DIFFRACTION	23	B	47 - 66
24	X-RAY DIFFRACTION	24	B	67 - 81
25	X-RAY DIFFRACTION	25	B	82 - 93
26	X-RAY DIFFRACTION	26	B	94 - 118
27	X-RAY DIFFRACTION	27	B	119 - 139
28	X-RAY DIFFRACTION	28	B	140 - 168
29	X-RAY DIFFRACTION	29	B	169 - 195
30	X-RAY DIFFRACTION	30	B	196 - 212
31	X-RAY DIFFRACTION	31	B	215 - 235
32	X-RAY DIFFRACTION	32	B	236 - 244
33	X-RAY DIFFRACTION	33	B	245 - 276
34	X-RAY DIFFRACTION	34	B	277 - 315
35	X-RAY DIFFRACTION	35	B	316 - 337
36	X-RAY DIFFRACTION	36	B	338 - 347
37	X-RAY DIFFRACTION	37	B	348 - 378
38	X-RAY DIFFRACTION	38	B	379 - 389
39	X-RAY DIFFRACTION	39	B	390 - 401
40	X-RAY DIFFRACTION	40	B	402 - 449
41	X-RAY DIFFRACTION	41	C	1 - 10
42	X-RAY DIFFRACTION	42	C	11 - 29
43	X-RAY DIFFRACTION	43	C	30 - 48
44	X-RAY DIFFRACTION	44	C	49 - 80
45	X-RAY DIFFRACTION	45	C	81 - 93
46	X-RAY DIFFRACTION	46	C	96 - 116
47	X-RAY DIFFRACTION	47	C	117 - 137
48	X-RAY DIFFRACTION	48	C	138 - 165
49	X-RAY DIFFRACTION	49	C	166 - 195
50	X-RAY DIFFRACTION	50	C	196 - 213
51	X-RAY DIFFRACTION	51	C	214 - 235
52	X-RAY DIFFRACTION	52	C	236 - 246
53	X-RAY DIFFRACTION	53	C	247 - 263
54	X-RAY DIFFRACTION	54	C	264 - 286
55	X-RAY DIFFRACTION	55	C	287 - 303
56	X-RAY DIFFRACTION	56	C	304 - 333
57	X-RAY DIFFRACTION	57	C	334 - 348
58	X-RAY DIFFRACTION	58	C	349 - 386
59	X-RAY DIFFRACTION	59	C	387 - 403
60	X-RAY DIFFRACTION	60	C	432 - 449
61	X-RAY DIFFRACTION	61	D	3 - 14
62	X-RAY DIFFRACTION	62	D	15 - 31
63	X-RAY DIFFRACTION	63	D	32 - 63
64	X-RAY DIFFRACTION	64	D	64 - 116
65	X-RAY DIFFRACTION	65	D	117 - 129
66	X-RAY DIFFRACTION	66	D	130 - 164
67	X-RAY DIFFRACTION	67	D	165 - 185
68	X-RAY DIFFRACTION	68	D	186 - 193
69	X-RAY DIFFRACTION	69	D	196 - 208
70	X-RAY DIFFRACTION	70	D	209 - 235
71	X-RAY DIFFRACTION	71	D	236 - 250
72	X-RAY DIFFRACTION	72	D	251 - 274
73	X-RAY DIFFRACTION	73	D	275 - 288
74	X-RAY DIFFRACTION	74	D	291 - 317
75	X-RAY DIFFRACTION	75	D	318 - 336
76	X-RAY DIFFRACTION	76	D	337 - 359
77	X-RAY DIFFRACTION	77	D	360 - 375
78	X-RAY DIFFRACTION	78	D	376 - 393
79	X-RAY DIFFRACTION	79	D	394 - 402
80	X-RAY DIFFRACTION	80	D	403 - 448

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