PDB-4bmv: Short-chain dehydrogenase from Sphingobium yanoikuyae in complex ...

ID or keywords:

Entry

Database: PDB / ID: 4bmv

Title

Short-chain dehydrogenase from Sphingobium yanoikuyae in complex with NADPH

Components

SHORT-CHAIN DEHYDROGENASE

Keywords

OXIDOREDUCTASE /

BIOCATALYST

Function / homology

Function and homology information

nucleotide binding
Similarity search - Function

Biological species

SPHINGOBIUM YANOIKUYAE (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Man, H. / Kedziora, K. / Lavandera-Garcia, I. / Gotor-Fernandez, V. / Grogan, G.

Citation

Journal: Top.Catal. / Year: 2014
Title: Structures of Alcohol Dehydrogenases from Ralstonia and Sphingobium Spp. Reveal the Molecular Basis for Their Recognition of 'Bulky-Bulky' Ketones
Authors: Man, H. / Kedziora, K. / Kulig, J. / Frank, A. / Lavandera, I. / Gotor-Fernandez, V. / Rother, D. / Hart, S. / Turkenburg, J.P. / Grogan, G.

History

Deposition	May 10, 2013	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 19, 2014	Provider: repository / Type: Initial release
Revision 1.1	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_ncs_dom_lim / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_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	4bmv.cif.gz	478.6 KB	Display	PDBx/mmCIF format
PDB format	pdb4bmv.ent.gz	396.3 KB	Display	PDB format
PDBx/mmJSON format	4bmv.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/bm/4bmv ftp://data.pdbj.org/pub/pdb/validation_reports/bm/4bmv	HTTPS FTP

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Related structure data

Related structure data	4bmnC 4bmsC 3p19S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	2id4-2 2id4-1 1r64-2 5na1-d 4f7b-4 3mjs-2 4dif-2 1jhd-d 3mjv-1 4qfu-8 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) 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

Related structure data

4bmnC

4bmsC

3p19S

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#188 - Aug 2015 Tetrahydrobiopterin Biosynthesis similarity (1) #216 - Dec 2017 Biodegradable Plastic similarity (1)

Deposited unit

A: SHORT-CHAIN DEHYDROGENASE

B: SHORT-CHAIN DEHYDROGENASE

C: SHORT-CHAIN DEHYDROGENASE

D: SHORT-CHAIN DEHYDROGENASE

E: SHORT-CHAIN DEHYDROGENASE

F: SHORT-CHAIN DEHYDROGENASE

G: SHORT-CHAIN DEHYDROGENASE

H: SHORT-CHAIN DEHYDROGENASE

I: SHORT-CHAIN DEHYDROGENASE

J: SHORT-CHAIN DEHYDROGENASE

hetero molecules

286 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: SHORT-CHAIN DEHYDROGENASE

B: SHORT-CHAIN DEHYDROGENASE

hetero molecules

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

2

C: SHORT-CHAIN DEHYDROGENASE

D: SHORT-CHAIN DEHYDROGENASE

hetero molecules

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

3

E: SHORT-CHAIN DEHYDROGENASE

F: SHORT-CHAIN DEHYDROGENASE

hetero molecules

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

4

H: SHORT-CHAIN DEHYDROGENASE

I: SHORT-CHAIN DEHYDROGENASE

hetero molecules

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

5

G: SHORT-CHAIN DEHYDROGENASE

J: SHORT-CHAIN DEHYDROGENASE

hetero molecules

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

Unit cell

Length a, b, c (Å)	144.910, 86.840, 155.610
Angle α, β, γ (deg.)	90.00, 106.36, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 0 / Refine code: 0

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	THR	THR	ARG	ARG	A	A	3 - 257	3 - 257
2	1	THR	THR	ARG	ARG	B	B	3 - 257	3 - 257
1	2	THR	THR	ARG	ARG	A	A	3 - 257	3 - 257
2	2	THR	THR	ARG	ARG	C	C	3 - 257	3 - 257
1	3	THR	THR	ARG	ARG	A	A	3 - 257	3 - 257
2	3	THR	THR	ARG	ARG	D	D	3 - 257	3 - 257
1	4	THR	THR	ARG	ARG	A	A	3 - 257	3 - 257
2	4	THR	THR	ARG	ARG	E	E	3 - 257	3 - 257
1	5	LEU	LEU	ARG	ARG	A	A	4 - 257	4 - 257
2	5	LEU	LEU	ARG	ARG	F	F	4 - 257	4 - 257
1	6	LEU	LEU	ARG	ARG	A	A	4 - 257	4 - 257
2	6	LEU	LEU	ARG	ARG	G	G	4 - 257	4 - 257
1	7	LEU	LEU	ARG	ARG	A	A	4 - 257	4 - 257
2	7	LEU	LEU	ARG	ARG	H	H	4 - 257	4 - 257
1	8	LEU	LEU	TYR	TYR	A	A	4 - 258	4 - 258
2	8	LEU	LEU	TYR	TYR	I	I	4 - 258	4 - 258
1	9	LEU	LEU	ARG	ARG	A	A	4 - 257	4 - 257
2	9	LEU	LEU	ARG	ARG	J	J	4 - 257	4 - 257
1	10	THR	THR	TYR	TYR	B	B	3 - 258	3 - 258
2	10	THR	THR	TYR	TYR	C	C	3 - 258	3 - 258
1	11	THR	THR	ARG	ARG	B	B	3 - 259	3 - 259
2	11	THR	THR	ARG	ARG	D	D	3 - 259	3 - 259
1	12	THR	THR	ARG	ARG	B	B	3 - 259	3 - 259
2	12	THR	THR	ARG	ARG	E	E	3 - 259	3 - 259
1	13	LEU	LEU	TYR	TYR	B	B	4 - 258	4 - 258
2	13	LEU	LEU	TYR	TYR	F	F	4 - 258	4 - 258
1	14	LEU	LEU	TYR	TYR	B	B	4 - 258	4 - 258
2	14	LEU	LEU	TYR	TYR	G	G	4 - 258	4 - 258
1	15	LEU	LEU	TYR	TYR	B	B	4 - 258	4 - 258
2	15	LEU	LEU	TYR	TYR	H	H	4 - 258	4 - 258
1	16	LEU	LEU	ARG	ARG	B	B	4 - 257	4 - 257
2	16	LEU	LEU	ARG	ARG	I	I	4 - 257	4 - 257
1	17	LEU	LEU	ARG	ARG	B	B	4 - 259	4 - 259
2	17	LEU	LEU	ARG	ARG	J	J	4 - 259	4 - 259
1	18	THR	THR	TYR	TYR	C	C	3 - 258	3 - 258
2	18	THR	THR	TYR	TYR	D	D	3 - 258	3 - 258
1	19	THR	THR	TYR	TYR	C	C	3 - 258	3 - 258
2	19	THR	THR	TYR	TYR	E	E	3 - 258	3 - 258
1	20	LEU	LEU	TYR	TYR	C	C	4 - 258	4 - 258
2	20	LEU	LEU	TYR	TYR	F	F	4 - 258	4 - 258
1	21	LEU	LEU	TYR	TYR	C	C	4 - 258	4 - 258
2	21	LEU	LEU	TYR	TYR	G	G	4 - 258	4 - 258
1	22	LEU	LEU	TYR	TYR	C	C	4 - 258	4 - 258
2	22	LEU	LEU	TYR	TYR	H	H	4 - 258	4 - 258
1	23	LEU	LEU	ARG	ARG	C	C	4 - 257	4 - 257
2	23	LEU	LEU	ARG	ARG	I	I	4 - 257	4 - 257
1	24	LEU	LEU	TYR	TYR	C	C	4 - 258	4 - 258
2	24	LEU	LEU	TYR	TYR	J	J	4 - 258	4 - 258
1	25	THR	THR	ARG	ARG	D	D	3 - 259	3 - 259
2	25	THR	THR	ARG	ARG	E	E	3 - 259	3 - 259
1	26	LEU	LEU	TYR	TYR	D	D	4 - 258	4 - 258
2	26	LEU	LEU	TYR	TYR	F	F	4 - 258	4 - 258
1	27	LEU	LEU	TYR	TYR	D	D	4 - 258	4 - 258
2	27	LEU	LEU	TYR	TYR	G	G	4 - 258	4 - 258
1	28	LEU	LEU	TYR	TYR	D	D	4 - 258	4 - 258
2	28	LEU	LEU	TYR	TYR	H	H	4 - 258	4 - 258
1	29	LEU	LEU	ARG	ARG	D	D	4 - 257	4 - 257
2	29	LEU	LEU	ARG	ARG	I	I	4 - 257	4 - 257
1	30	LEU	LEU	ARG	ARG	D	D	4 - 259	4 - 259
2	30	LEU	LEU	ARG	ARG	J	J	4 - 259	4 - 259
1	31	LEU	LEU	TYR	TYR	E	E	4 - 258	4 - 258
2	31	LEU	LEU	TYR	TYR	F	F	4 - 258	4 - 258
1	32	LEU	LEU	TYR	TYR	E	E	4 - 258	4 - 258
2	32	LEU	LEU	TYR	TYR	G	G	4 - 258	4 - 258
1	33	LEU	LEU	TYR	TYR	E	E	4 - 258	4 - 258
2	33	LEU	LEU	TYR	TYR	H	H	4 - 258	4 - 258
1	34	LEU	LEU	ARG	ARG	E	E	4 - 257	4 - 257
2	34	LEU	LEU	ARG	ARG	I	I	4 - 257	4 - 257
1	35	LEU	LEU	ARG	ARG	E	E	4 - 259	4 - 259
2	35	LEU	LEU	ARG	ARG	J	J	4 - 259	4 - 259
1	36	LEU	LEU	ARG	ARG	F	F	4 - 259	4 - 259
2	36	LEU	LEU	ARG	ARG	G	G	4 - 259	4 - 259
1	37	LEU	LEU	ARG	ARG	F	F	4 - 259	4 - 259
2	37	LEU	LEU	ARG	ARG	H	H	4 - 259	4 - 259
1	38	LEU	LEU	TYR	TYR	F	F	4 - 258	4 - 258
2	38	LEU	LEU	TYR	TYR	I	I	4 - 258	4 - 258
1	39	LEU	LEU	ARG	ARG	F	F	4 - 259	4 - 259
2	39	LEU	LEU	ARG	ARG	J	J	4 - 259	4 - 259
1	40	LEU	LEU	ARG	ARG	G	G	4 - 259	4 - 259
2	40	LEU	LEU	ARG	ARG	H	H	4 - 259	4 - 259
1	41	LEU	LEU	TYR	TYR	G	G	4 - 258	4 - 258
2	41	LEU	LEU	TYR	TYR	I	I	4 - 258	4 - 258
1	42	LEU	LEU	ARG	ARG	G	G	4 - 259	4 - 259
2	42	LEU	LEU	ARG	ARG	J	J	4 - 259	4 - 259
1	43	LEU	LEU	TYR	TYR	H	H	4 - 258	4 - 258
2	43	LEU	LEU	TYR	TYR	I	I	4 - 258	4 - 258
1	44	LEU	LEU	ARG	ARG	H	H	4 - 259	4 - 259
2	44	LEU	LEU	ARG	ARG	J	J	4 - 259	4 - 259
1	45	LEU	LEU	ARG	ARG	I	I	4 - 257	4 - 257
2	45	LEU	LEU	ARG	ARG	J	J	4 - 257	4 - 257

NCS ensembles :
NCS oper:

ID	Code	Matrix	Vector
1	given	(-1), (1), (-1)
2	given	(-1, 0.000422, -0.01564), (-0.000447, -1, 0.01565), (-0.01564, 0.001565, 1)	28.74, -0.2205, 0.02745
3	given	(0.9586, 0.187, 0.2149), (0.1996, 0.09759, -0.975), (-0.2033, 0.9775, 0.05622)	11.17, 55.58, 54.97
4	given	(-0.9622, -0.1767, -0.2073), (-0.1922, -0.09907, 0.9764), (-0.193, 0.9793, 0.06134)	16.67, -55.49, 54.8
5	given	(-0.9585, -0.187, 0.215), (-0.1996, -0.09817, -0.975), (0.2035, -0.9774, 0.05678)	38.58, 61.29, 49.01
6	given	(0.9619, 0.1766, -0.2085), (0.1935, 0.09842, 0.9762), (0.1929, -0.9793, 0.0605)	-10.81, -61.11, 49.21
7	given	(-0.9239, -0.3825, 0.0102), (-0.3798, 0.9136, -0.1453), (0.04624, -0.1381, -0.9893)	72.52, 21.81, 107.3
8	given	(0.9237, 0.3831, 0.001582), (0.3791, -0.9135, -0.1474), (-0.05503, 0.1368, -0.9891)	46.32, 10.86, 108.4
9	given	(-0.9251, -0.3796, -0.003098), (-0.3757, 0.9145, 0.1503), (-0.05423, 0.1402, -0.9886)	-17.71, -10.81, 108.4
10	given	(0.9246, 0.3806, -0.01668), (0.3789, -0.9139, 0.1456), (0.04017, -0.1409, -0.9892)	-43.84, -21.75, 107.7

#1: Protein	SHORT-CHAIN DEHYDROGENASE / / ALCOHOL DEHYDROGENASE Mass: 27901.842 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) SPHINGOBIUM YANOIKUYAE (bacteria) / Plasmid: PETYSBLIC-3C / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: B9U359, alcohol dehydrogenase
#2: Chemical	ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE / Nicotinamide adenine dinucleotide phosphate Mass: 743.405 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 290 / 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: 3.2 Å³/Da / Density % sol: 62 % / Description: NONE
Crystal grow	pH: 5.5 Details: 0.1M MES BUFFER PH 5.5 WITH 0.3 M SODIUM ACETATE AND 15% (W/V) PEG 4K, WITH A PROTEIN CONCENTRATION OF 20 MG ML-1. CRYSTALS WERE SOAKED WITH 10 MM NADPH FOR 5 MIN

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Data collection

Diffraction	Mean temperature: 120 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I02 / Wavelength: 0.97949
Detector	Date: Dec 2, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97949 Å / Relative weight: 1
Reflection	Resolution: 2.5→139 Å / Num. obs: 133601 / % possible obs: 99.7 % / Observed criterion σ(I): 2 / Redundancy: 4.2 % / R_merge(I) obs: 0.14 / Net I/σ(I): 8.2
Reflection shell	Resolution: 2.5→2.56 Å / Redundancy: 4.3 % / R_merge(I) obs: 0.54 / Mean I/σ(I) obs: 3 / % possible all: 99.8

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0033	refinement
XDS		data reduction
SCALA		data scaling
BALBES		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3P19

3p19

Resolution: 2.5→139.04 Å / Cor.coef. F_o:F_c: 0.903 / Cor.coef. F_o:F_c free: 0.888 / SU B: 9.134 / SU ML: 0.202 / Cross valid method: THROUGHOUT / ESU R: 0.402 / ESU R Free: 0.256 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25055	6490	5.1 %	RANDOM
R_work	0.23388	-	-	-
obs	0.23472	121980	99.76 %	-

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: 35.145 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-2.63 Å²	0 Å²	0.48 Å²
2-	-	-2.07 Å²	0 Å²
3-	-	-	3.77 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→139.04 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18922	0	480	290	19692

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.013	0.019	19709
X-RAY DIFFRACTION	r_bond_other_d	0.008	0.02	19175
X-RAY DIFFRACTION	r_angle_refined_deg	1.604	2.001	26878
X-RAY DIFFRACTION	r_angle_other_deg	1.16	3	43616
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.025	5	2549
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.534	22.623	793
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.971	15	3028
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.594	15	215
X-RAY DIFFRACTION	r_chiral_restr	0.084	0.2	3206
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	22430
X-RAY DIFFRACTION	r_gen_planes_other	0.006	0.02	4489
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	2.473	3.504	10236
X-RAY DIFFRACTION	r_mcbond_other	2.473	3.504	10235
X-RAY DIFFRACTION	r_mcangle_it	3.728	5.246	12771
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	2.7	3.639	9473
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	15517	0.02
1	2	B	15517	0.02
2	1	A	15446	0.03
2	2	C	15446	0.03
3	1	A	15462	0.03
3	2	D	15462	0.03
4	1	A	15501	0.03
4	2	E	15501	0.03
5	1	A	15338	0.03
5	2	F	15338	0.03
6	1	A	15224	0.02
6	2	G	15224	0.02
7	1	A	15195	0.02
7	2	H	15195	0.02
8	1	A	14320	0.03
8	2	I	14320	0.03
9	1	A	14752	0.03
9	2	J	14752	0.03
10	1	B	15482	0.04
10	2	C	15482	0.04
11	1	B	15547	0.04
11	2	D	15547	0.04
12	1	B	15583	0.04
12	2	E	15583	0.04
13	1	B	15360	0.04
13	2	F	15360	0.04
14	1	B	15252	0.03
14	2	G	15252	0.03
15	1	B	15228	0.03
15	2	H	15228	0.03
16	1	B	14215	0.04
16	2	I	14215	0.04
17	1	B	14864	0.03
17	2	J	14864	0.03
18	1	C	15519	0.02
18	2	D	15519	0.02
19	1	C	15579	0.03
19	2	E	15579	0.03
20	1	C	15393	0.03
20	2	F	15393	0.03
21	1	C	15288	0.03
21	2	G	15288	0.03
22	1	C	15262	0.03
22	2	H	15262	0.03
23	1	C	14232	0.04
23	2	I	14232	0.04
24	1	C	14785	0.03
24	2	J	14785	0.03
25	1	D	15602	0.03
25	2	E	15602	0.03
26	1	D	15467	0.03
26	2	F	15467	0.03
27	1	D	15269	0.02
27	2	G	15269	0.02
28	1	D	15244	0.02
28	2	H	15244	0.02
29	1	D	14251	0.03
29	2	I	14251	0.03
30	1	D	14819	0.03
30	2	J	14819	0.03
31	1	E	15430	0.04
31	2	F	15430	0.04
32	1	E	15308	0.03
32	2	G	15308	0.03
33	1	E	15281	0.03
33	2	H	15281	0.03
34	1	E	14257	0.04
34	2	I	14257	0.04
35	1	E	14827	0.03
35	2	J	14827	0.03
36	1	F	15213	0.04
36	2	G	15213	0.04
37	1	F	15186	0.04
37	2	H	15186	0.04
38	1	F	14262	0.04
38	2	I	14262	0.04
39	1	F	14770	0.03
39	2	J	14770	0.03
40	1	G	15291	0.03
40	2	H	15291	0.03
41	1	G	14261	0.03
41	2	I	14261	0.03
42	1	G	14645	0.03
42	2	J	14645	0.03
43	1	H	14169	0.04
43	2	I	14169	0.04
44	1	H	14641	0.03
44	2	J	14641	0.03
45	1	I	14261	0.03
45	2	J	14261	0.03

LS refinement shell

Resolution: 2.5→2.565 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.288	494	-
R_work	0.286	8963	-
obs	-	-	99.74 %

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