PDB-4c60: Crystal structure of A. niger ochratoxinase

ID or keywords:

Entry

Database: PDB / ID: 4c60

Title

Crystal structure of A. niger ochratoxinase

Components

OCHRATOXINASE

Keywords

HYDROLASE / METAL-DEPENDENT AMIDOHYDROLASE / OCHRATOXIN A HYDROLYSIS / AMIDOHYDROLASE SUPERFAMILY

Function / homology

Function and homology information

ochratoxin A catabolic process / hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds / Hydrolases; Acting on peptide bonds (peptidases); Metallocarboxypeptidases / carboxypeptidase activity / metallopeptidase activity / proteolysis / extracellular region / metal ion binding
Similarity search - Function

Biological species

ASPERGILLUS NIGER (mold)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Dobritzsch, D. / Wang, H. / Schneider, G. / Yu, S.

Citation

Journal: Biochem.J. / Year: 2014
Title: Structural and Functional Characterization of Ochratoxinase, a Novel Mycotoxin Degrading Enzyme.
Authors: Dobritzsch, D. / Wang, H. / Schneider, G. / Yu, S.

History

Deposition	Sep 17, 2013	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 2, 2014	Provider: repository / Type: Initial release
Revision 1.1	Sep 3, 2014	Group: Database references
Revision 1.2	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / diffrn_detector / pdbx_database_status / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _diffrn_detector.type / _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

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	4c60.cif.gz	1.2 MB	Display	PDBx/mmCIF format
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Validation report

Summary document	4c60_validation.pdf.gz	487 KB	Display	wwPDB validaton report
Full document	4c60_full_validation.pdf.gz	511.9 KB	Display
Data in XML	4c60_validation.xml.gz	115.9 KB	Display
Data in CIF	4c60_validation.cif.gz	160.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/c6/4c60 ftp://data.pdbj.org/pub/pdb/validation_reports/c6/4c60	HTTPS FTP

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Related structure data

Related structure data	4c5yC 4c5zSC 4c65C C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4c65-2 4c65-1 4c5z-1 3be7-d 4c5y-1 3dug-d 3mtw-2 2qs8-3 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
Related items in Molecule of the Month	#215 - Nov 2017 Aspartate Transcarbamoylase similarity (4) #158 - Feb 2013 Proton-Gated Urea Channel similarity (4)

Deposited unit

A: OCHRATOXINASE

B: OCHRATOXINASE

C: OCHRATOXINASE

D: OCHRATOXINASE

E: OCHRATOXINASE

F: OCHRATOXINASE

G: OCHRATOXINASE

H: OCHRATOXINASE

373 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

E: OCHRATOXINASE

F: OCHRATOXINASE

G: OCHRATOXINASE

H: OCHRATOXINASE

E: OCHRATOXINASE

F: OCHRATOXINASE

G: OCHRATOXINASE

H: OCHRATOXINASE

defined by author&software
373 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

A: OCHRATOXINASE

B: OCHRATOXINASE

C: OCHRATOXINASE

D: OCHRATOXINASE

A: OCHRATOXINASE

B: OCHRATOXINASE

C: OCHRATOXINASE

D: OCHRATOXINASE

defined by author&software
373 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	212.671, 79.920, 218.280
Angle α, β, γ (deg.)	90.00, 105.25, 90.00
Int Tables number	5
Space group name H-M	I121

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

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	ALA	ALA	LEU	LEU	A	A	47 - 480	5 - 438
2	1	ALA	ALA	LEU	LEU	B	B	47 - 480	5 - 438
1	2	ASP	ASP	LEU	LEU	A	A	45 - 480	3 - 438
2	2	ASP	ASP	LEU	LEU	C	C	45 - 480	3 - 438
1	3	ASP	ASP	LEU	LEU	A	A	45 - 480	3 - 438
2	3	ASP	ASP	LEU	LEU	D	D	45 - 480	3 - 438
1	4	GLU	GLU	PHE	PHE	A	A	46 - 479	4 - 437
2	4	GLU	GLU	PHE	PHE	E	E	46 - 479	4 - 437
1	5	ASP	ASP	LEU	LEU	A	A	45 - 480	3 - 438
2	5	ASP	ASP	LEU	LEU	F	F	45 - 480	3 - 438
1	6	GLU	GLU	LEU	LEU	A	A	46 - 480	4 - 438
2	6	GLU	GLU	LEU	LEU	G	G	46 - 480	4 - 438
1	7	ASP	ASP	LEU	LEU	A	A	45 - 480	3 - 438
2	7	ASP	ASP	LEU	LEU	H	H	45 - 480	3 - 438
1	8	ALA	ALA	PHE	PHE	B	B	47 - 479	5 - 437
2	8	ALA	ALA	PHE	PHE	C	C	47 - 479	5 - 437
1	9	ALA	ALA	LEU	LEU	B	B	47 - 480	5 - 438
2	9	ALA	ALA	LEU	LEU	D	D	47 - 480	5 - 438
1	10	ALA	ALA	LEU	LEU	B	B	47 - 480	5 - 438
2	10	ALA	ALA	LEU	LEU	E	E	47 - 480	5 - 438
1	11	ALA	ALA	LEU	LEU	B	B	47 - 480	5 - 438
2	11	ALA	ALA	LEU	LEU	F	F	47 - 480	5 - 438
1	12	ALA	ALA	LEU	LEU	B	B	47 - 480	5 - 438
2	12	ALA	ALA	LEU	LEU	G	G	47 - 480	5 - 438
1	13	ALA	ALA	PHE	PHE	B	B	47 - 479	5 - 437
2	13	ALA	ALA	PHE	PHE	H	H	47 - 479	5 - 437
1	14	ASP	ASP	LEU	LEU	C	C	45 - 480	3 - 438
2	14	ASP	ASP	LEU	LEU	D	D	45 - 480	3 - 438
1	15	GLU	GLU	LEU	LEU	C	C	46 - 480	4 - 438
2	15	GLU	GLU	LEU	LEU	E	E	46 - 480	4 - 438
1	16	ASP	ASP	LEU	LEU	C	C	45 - 480	3 - 438
2	16	ASP	ASP	LEU	LEU	F	F	45 - 480	3 - 438
1	17	GLU	GLU	PHE	PHE	C	C	46 - 479	4 - 437
2	17	GLU	GLU	PHE	PHE	G	G	46 - 479	4 - 437
1	18	ASP	ASP	LEU	LEU	C	C	45 - 480	3 - 438
2	18	ASP	ASP	LEU	LEU	H	H	45 - 480	3 - 438
1	19	GLU	GLU	PHE	PHE	D	D	46 - 479	4 - 437
2	19	GLU	GLU	PHE	PHE	E	E	46 - 479	4 - 437
1	20	ASP	ASP	LEU	LEU	D	D	45 - 480	3 - 438
2	20	ASP	ASP	LEU	LEU	F	F	45 - 480	3 - 438
1	21	GLU	GLU	LEU	LEU	D	D	46 - 480	4 - 438
2	21	GLU	GLU	LEU	LEU	G	G	46 - 480	4 - 438
1	22	ASP	ASP	LEU	LEU	D	D	45 - 480	3 - 438
2	22	ASP	ASP	LEU	LEU	H	H	45 - 480	3 - 438
1	23	GLU	GLU	PHE	PHE	E	E	46 - 479	4 - 437
2	23	GLU	GLU	PHE	PHE	F	F	46 - 479	4 - 437
1	24	GLU	GLU	LEU	LEU	E	E	46 - 480	4 - 438
2	24	GLU	GLU	LEU	LEU	G	G	46 - 480	4 - 438
1	25	GLU	GLU	LEU	LEU	E	E	46 - 480	4 - 438
2	25	GLU	GLU	LEU	LEU	H	H	46 - 480	4 - 438
1	26	GLU	GLU	LEU	LEU	F	F	46 - 480	4 - 438
2	26	GLU	GLU	LEU	LEU	G	G	46 - 480	4 - 438
1	27	ASP	ASP	LEU	LEU	F	F	45 - 480	3 - 438
2	27	ASP	ASP	LEU	LEU	H	H	45 - 480	3 - 438
1	28	GLU	GLU	LEU	LEU	G	G	46 - 480	4 - 438
2	28	GLU	GLU	LEU	LEU	H	H	46 - 480	4 - 438

NCS ensembles :
NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.4134, -0.002091, 0.9105), (-0.000231, -1, -0.002401), (0.9105, -0.001203, 0.4134)	-0.06694, 4.252, 0.02713
2	given	(0.000884, 0.003538, -1), (0.001328, 1, 0.003539), (1, -0.001331, 0.000879)	-0.0312, 0.06676, 0.05455
3	given	(-0.9136, 3.0E-5, -0.4066), (0.002228, -1, -0.005082), (-0.4065, -0.005549, 0.9136)	-0.02631, 4.257, 0.1553
4	given	(-1, 0.003841, -0.002647), (0.003831, 1, 0.004104), (0.002662, 0.004094, -1)	28.45, 14.38, -105.1
5	given	(0.4272, -0.003728, -0.9042), (-0.004897, -1, 0.001809), (-0.9042, 0.003655, -0.4272)	28.86, 18.5, -105.4
6	given	(0.01639, -0.001189, 0.9999), (0.001323, 1, 0.001168), (-0.9999, 0.001304, 0.01639)	28.79, 14.32, -105.3
7	given	(0.9027, -0.007245, 0.4301), (-0.007355, -1, -0.001407), (0.4301, -0.001893, -0.9028)	28.85, 18.45, -105.1

#1: Protein	OCHRATOXINASE / PROLIDASE Mass: 46646.828 Da / Num. of mol.: 8 Fragment: EXTRACELLULAR, N-TERMINALLY TRUNCATED ISOFORM, RESIDUES 43-480 Source method: isolated from a genetically manipulated source Details: 42 RESIDUES TRUNCATED AT N-TERMINUS / Source: (gene. exp.) ASPERGILLUS NIGER (mold) / Strain: UVK143 / Plasmid: PGAPT-OTASE / Production host: ASPERGILLUS NIGER (mold) / Strain (production host): AP4 References: UniProt: A2R2V4, Xaa-Pro dipeptidase, Hydrolases; Acting on carbon-nitrogen bonds, other than peptide bonds; In linear amides
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 638 / Source method: isolated from a natural source / Formula: H₂O
Sequence details	THE CRYSTALLIZED EXTRACELLULAR ISOFORM IS N-TERMINALLY TRUNCATED BY 42 AMINO ACIDS

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.4 Å³/Da / Density % sol: 48.8 % / Description: NONE
Crystal grow	pH: 5 Details: 11% (W/V) PEG 3000, 0.1 M CITRATE PH 5.0, 0.2 M TRI-POTASSIUM CITRATE

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.9762
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 14, 2011
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9762 Å / Relative weight: 1
Reflection	Resolution: 2.5→74.7 Å / Num. obs: 111178 / % possible obs: 91 % / Observed criterion σ(I): 0 / Redundancy: 2.5 % / R_merge(I) obs: 0.1 / Net I/σ(I): 5.7
Reflection shell	Resolution: 2.5→2.64 Å / Redundancy: 1.9 % / R_merge(I) obs: 0.36 / Mean I/σ(I) obs: 2.1 / % possible all: 70.5

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Processing

Software

Name	Version	Classification
REFMAC	5.7.0032	refinement
iMOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4C5Z

4c5z

Resolution: 2.5→74.47 Å / Cor.coef. F_o:F_c: 0.947 / Cor.coef. F_o:F_c free: 0.933 / SU B: 19.709 / SU ML: 0.213 / Cross valid method: THROUGHOUT / ESU R Free: 0.305 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED REGIONS WERE NOT MODELED A 43-44, B43-46, B341-343, C43-44, D43-44, E43-45, F43-44, G43-45, G341-342, H43- 44, H341-343 ARE ...

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23054	5524	5 %	RANDOM
R_work	0.20585	-	-	-
obs	0.20705	105606	90.53 %	-

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: 34.275 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.96 Å²	-0 Å²	-2.68 Å²
2-	-	1.7 Å²	0 Å²
3-	-	-	0.86 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→74.47 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	26059	0	0	638	26697

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	26635
X-RAY DIFFRACTION	r_bond_other_d	0.006	0.02	25503
X-RAY DIFFRACTION	r_angle_refined_deg	1.342	1.964	36160
X-RAY DIFFRACTION	r_angle_other_deg	1.412	3	58746
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.911	5	3464
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.778	24.118	1088
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.858	15	4260
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.352	15	152
X-RAY DIFFRACTION	r_chiral_restr	0.075	0.2	3969
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.021	30585
X-RAY DIFFRACTION	r_gen_planes_other	0.005	0.02	5815
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	0.749	1.737	13886
X-RAY DIFFRACTION	r_mcbond_other	0.749	1.737	13885
X-RAY DIFFRACTION	r_mcangle_it	1.289	2.603	17337
X-RAY DIFFRACTION	r_mcangle_other	1.289	2.603	17338
X-RAY DIFFRACTION	r_scbond_it	0.821	1.827	12749
X-RAY DIFFRACTION	r_scbond_other	0.821	1.827	12749
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	1.406	2.699	18822
X-RAY DIFFRACTION	r_long_range_B_refined	3.251	16.381	113042
X-RAY DIFFRACTION	r_long_range_B_other	3.235	16.375	112845
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	25648	0.08
1	2	B	25648	0.08
2	1	A	25880	0.08
2	2	C	25880	0.08
3	1	A	25834	0.08
3	2	D	25834	0.08
4	1	A	25770	0.08
4	2	E	25770	0.08
5	1	A	25881	0.08
5	2	F	25881	0.08
6	1	A	25615	0.08
6	2	G	25615	0.08
7	1	A	25977	0.07
7	2	H	25977	0.07
8	1	B	25782	0.08
8	2	C	25782	0.08
9	1	B	25852	0.08
9	2	D	25852	0.08
10	1	B	25875	0.07
10	2	E	25875	0.07
11	1	B	25858	0.08
11	2	F	25858	0.08
12	1	B	25769	0.08
12	2	G	25769	0.08
13	1	B	25701	0.08
13	2	H	25701	0.08
14	1	C	25977	0.08
14	2	D	25977	0.08
15	1	C	26083	0.07
15	2	E	26083	0.07
16	1	C	25988	0.08
16	2	F	25988	0.08
17	1	C	25902	0.08
17	2	G	25902	0.08
18	1	C	26013	0.07
18	2	H	26013	0.07
19	1	D	26005	0.07
19	2	E	26005	0.07
20	1	D	26095	0.07
20	2	F	26095	0.07
21	1	D	25861	0.08
21	2	G	25861	0.08
22	1	D	26020	0.08
22	2	H	26020	0.08
23	1	E	25880	0.08
23	2	F	25880	0.08
24	1	E	25883	0.08
24	2	G	25883	0.08
25	1	E	25778	0.07
25	2	H	25778	0.07
26	1	F	25708	0.09
26	2	G	25708	0.09
27	1	F	26013	0.07
27	2	H	26013	0.07
28	1	G	25787	0.07
28	2	H	25787	0.07

LS refinement shell

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

	R_factor	Num. reflection	% reflection
R_free	0.333	291	-
R_work	0.327	5620	-
obs	-	-	65.74 %

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	0.7947	-0.238	0.6743	2.4427	-1.8253	4.4213	-0.0393	0.1476	0.0305	-0.2455	0.0948	-0.03	-0.0641	-0.0214	-0.0555	0.0685	-0.0363	-0.0108	0.11	-0.0241	0.0539	-22.998	23.151	-44.8322
2	0.1195	0.0067	0.2057	0.5023	-0.1664	0.4553	0.0096	-0.015	0.0173	0.0288	-0.0249	0.0145	0.0189	-0.081	0.0153	0.0265	-0.0136	-0.0074	0.1063	0.0073	0.0136	-14.3985	13.219	-17.5429
3	4.9815	-1.6683	-0.8944	1.7548	0.6214	3.4738	0.0509	-0.058	-0.0978	0.0091	-0.0732	0.1086	-0.1695	-0.4262	0.0223	0.0916	0.0153	-0.0195	0.0605	-0.0018	0.0122	-19.0703	29.5336	-10.9513
4	1.4271	-0.3089	-0.1143	2.6478	1.0009	2.1876	-0.0769	-0.0597	-0.0451	-0.0198	-0.0167	0.263	-0.0858	-0.3897	0.0935	0.0373	0.0102	-0.0218	0.1155	0.021	0.0479	-29.4281	23.7198	-28.6793
5	2.9539	1.5851	1.7505	3.2785	0.9817	2.4953	0.0437	0.1027	-0.1873	-0.1952	0.0812	0.3305	0.2318	-0.1154	-0.1249	0.1561	0.0157	-0.0809	0.0606	-0.0064	0.1039	-31.0455	-18.9184	-39.8061
6	0.8343	-0.2935	0.5367	0.4077	-0.1668	0.3483	0.0636	0.107	-0.0188	-0.0384	-0.0439	-0.0374	0.0488	0.0594	-0.0197	0.0665	-0.0137	-0.0261	0.1027	-0.0013	0.0355	-11.2543	-6.7747	-24.8829
7	1.6734	-1.2851	0.4174	2.2416	0.7199	0.9673	0.1477	0.1455	0.0174	-0.1016	0.0093	-0.2058	0.0526	0.1334	-0.157	0.1121	-0.0187	-0.0292	0.0621	-0.0104	0.0384	-5.2027	-16.4988	-14.8661
8	1.9174	-0.8611	0.5696	2.1817	-0.1502	1.322	0.143	0.3265	-0.0786	-0.2181	-0.024	-0.0562	0.1952	0.222	-0.119	0.1216	0.0178	-0.0474	0.1316	-0.0702	0.0751	-12.4714	-20.9726	-36.348
9	3.4704	1.6863	-0.8568	3.1763	-0.5177	1.1221	0.0138	0.0435	-0.11	0.115	-0.0006	-0.6025	-0.0437	0.3266	-0.0132	0.123	-0.0017	0.0181	0.1964	-0.0166	0.1505	44.502	22.8543	-23.0643
10	0.7078	0.1145	-0.3364	0.6059	-0.177	0.2082	0.0639	0.0616	0.0519	-0.0374	-0.0308	-0.0431	-0.0121	0.0189	-0.0331	0.0442	0.0148	-0.0038	0.0811	-0.0216	0.0235	17.5985	13.2648	-14.3291
11	4.215	-0.6734	2.012	0.8309	-1.2221	4.8541	0.2171	0.3282	0.0337	-0.0954	-0.0205	-0.0325	0.125	-0.0457	-0.1966	0.0376	0.023	0.0278	0.0414	0.0299	0.064	10.792	28.5714	-17.4543
12	2.4234	-1.1184	0.0391	2.7747	-0.176	1.2176	0.1895	0.3315	0.0348	-0.2757	-0.0834	-0.0752	-0.0609	0.0432	-0.1061	0.087	-0.0419	0.018	0.1623	0.035	0.0476	28.0749	24.3262	-29.2776
13	1.9275	-1.002	-1.9181	2.5958	2.0106	4.4434	-0.0177	0.1296	-0.1061	-0.3937	0.0197	-0.1011	0.0366	0.2203	-0.002	0.1135	0.044	0.015	0.1386	-0.016	0.1685	38.934	-18.3352	-31.0832
14	0.1181	0.1148	-0.2377	0.9313	-0.4153	0.9856	-0.0323	0.0599	-0.0329	-0.036	-0.0539	-0.0896	0.0972	0.0664	0.0862	0.05	0.019	-0.0111	0.1151	-0.0097	0.0578	24.3082	-6.8959	-11.2328
15	0.3639	-0.6387	-0.2169	2.6272	-1.2723	1.9548	-0.0253	-0.0481	0.0426	-0.0133	-0.127	-0.2388	0.1169	0.2634	0.1523	0.0684	0.0254	-0.0366	0.0657	-0.017	0.0779	16.6797	-18.5703	-4.9801
16	1.624	0.2242	-0.2664	2.1072	-0.987	1.9837	-0.0026	-0.185	-0.1097	0.1276	-0.1137	-0.3504	-0.0237	0.3295	0.1164	0.0912	0.0762	-0.0391	0.171	-0.0507	0.1497	37.4352	-20.3354	-13.2089
17	1.1135	0.2973	0.7258	2.0305	1.7138	3.4131	-0.0989	-0.1899	0.0921	0.211	0.1755	0.0877	-0.0135	0.129	-0.0766	0.1363	0.0555	-0.009	0.0678	-0.0168	0.1074	52.018	37.318	-60.3333
18	0.2546	0.0089	0.3937	0.1718	0.022	0.6178	-0.0015	0.0149	0.0051	0.0267	0.0121	-0.042	-0.0031	0.0452	-0.0106	0.0755	0.0034	-0.004	0.0894	-0.0158	0.0624	42.8412	26.6738	-87.5181
19	3.1201	0.8844	-0.0878	1.0825	-0.1827	3.5931	-0.0893	0.1996	0.0118	0.0018	-0.0536	-0.1519	-0.1463	0.3055	0.1429	0.1357	-0.0159	-0.0298	0.0678	0.0161	0.0596	47.6866	43.7195	-93.1066
20	1.117	0.267	0.1971	2.2558	-0.8219	2.1143	-0.059	0.0646	0.0005	0.0125	-0.0198	-0.2869	0.0119	0.3386	0.0787	0.0706	-0.0093	-0.0063	0.1323	-0.0576	0.0839	58.1357	37.346	-76.0409
21	2.8836	-1.3506	1.9986	2.4753	-1.2278	2.3237	0.0021	-0.0035	-0.1516	0.1649	0.0722	-0.2942	0.0619	0.1817	-0.0743	0.2036	-0.0079	-0.0617	0.1097	-0.0173	0.1005	59.4699	-4.6072	-65.2702
22	0.3621	0.102	0.0706	0.3812	-0.0192	0.0204	0.0295	-0.0796	-0.0196	0.0273	-0.025	0.049	0.0185	-0.011	-0.0045	0.115	0.0147	0.0033	0.1096	0.0016	0.0608	38.2769	7.0327	-83.4507
23	3.7212	1.5951	-0.7842	1.6211	-0.7211	2.0143	0.2087	-0.1523	-0.0844	0.0651	-0.0742	0.0948	-0.0103	-0.128	-0.1345	0.1121	0.0019	-0.0526	0.0476	0.0202	0.0549	33.263	-7.2672	-87.0006
24	1.6649	0.9609	0.5212	2.1943	0.1532	1.1812	0.1292	-0.2758	-0.0502	0.2323	-0.0178	0.149	0.1171	-0.2168	-0.1114	0.1691	0.0038	-0.0522	0.1626	0.0666	0.1076	41.3097	-5.8941	-67.1871
25	3.2899	-1.5244	-0.9001	3.7222	-0.1023	1.5222	0.1756	-0.037	0.1156	-0.0747	-0.0491	0.7998	-0.075	-0.3933	-0.1265	0.1659	-0.0094	0.0934	0.2321	-0.0833	0.3563	-15.7491	37.1469	-82.8093
26	0.1289	0.0411	-0.0105	1.1582	-0.12	0.0258	0.072	-0.0835	-0.0384	0.1223	-0.0925	0.0596	-0.0158	-0.0169	0.0205	0.0974	-0.0116	0.0144	0.158	-0.0055	0.0583	10.6757	26.9319	-91.4238
27	2.6499	0.5986	-0.4917	0.9568	1.1487	2.5211	0.0527	-0.3602	0.1085	0.1639	-0.0698	-0.0434	0.0668	0.0623	0.017	0.1401	-0.0018	0.015	0.1088	-0.0413	0.1328	15.3187	43.4355	-83.5882
28	2.2176	1.1472	0.1378	3.3942	0.1776	1.2708	0.1747	-0.2625	0.079	0.4037	-0.165	0.3303	-0.0123	-0.0651	-0.0097	0.1524	0.024	0.1242	0.2	-0.053	0.1474	-2.8195	36.8161	-76.6168
29	2.3003	0.5653	-1.3078	3.2912	-1.2382	2.0907	-0.0895	-0.3733	-0.221	0.6302	0.0226	0.4214	0.1055	-0.2056	0.0669	0.2666	-0.0975	0.1252	0.3033	-0.0227	0.3225	-11.0447	-4.0374	-75.2941
30	0.1892	-0.0327	-0.0381	1.0949	0.4971	0.3575	0.0288	-0.0874	-0.0276	0.0381	-0.0584	0.2006	0.0032	-0.1058	0.0296	0.0801	-0.0143	0.0229	0.1237	0.028	0.0899	8.3314	5.8019	-95.0802
31	2.2918	1.6608	0.0416	1.8629	2.0075	5.9409	-0.1304	0.1238	0.1966	-0.146	-0.0663	0.2091	-0.1418	-0.5078	0.1967	0.1325	-0.0392	0.0416	0.0956	0.0062	0.1077	9.7664	-7.4667	-102.5408
32	1.2483	-0.3667	-0.5706	2.7365	1.3628	1.9938	0.0162	0.1473	-0.0953	-0.0162	-0.1801	0.5369	0.112	-0.4552	0.1639	0.1075	-0.1093	0.0281	0.2011	0.0148	0.2785	-8.323	-6.5347	-93.4383

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	45 - 124
2	X-RAY DIFFRACTION	2	A	125 - 250
3	X-RAY DIFFRACTION	3	A	251 - 315
4	X-RAY DIFFRACTION	4	A	316 - 480
5	X-RAY DIFFRACTION	5	B	47 - 124
6	X-RAY DIFFRACTION	6	B	125 - 208
7	X-RAY DIFFRACTION	7	B	209 - 281
8	X-RAY DIFFRACTION	8	B	282 - 480
9	X-RAY DIFFRACTION	9	C	45 - 125
10	X-RAY DIFFRACTION	10	C	126 - 250
11	X-RAY DIFFRACTION	11	C	251 - 306
12	X-RAY DIFFRACTION	12	C	307 - 480
13	X-RAY DIFFRACTION	13	D	45 - 126
14	X-RAY DIFFRACTION	14	D	127 - 210
15	X-RAY DIFFRACTION	15	D	211 - 298
16	X-RAY DIFFRACTION	16	D	299 - 480
17	X-RAY DIFFRACTION	17	E	46 - 124
18	X-RAY DIFFRACTION	18	E	125 - 242
19	X-RAY DIFFRACTION	19	E	243 - 319
20	X-RAY DIFFRACTION	20	E	320 - 480
21	X-RAY DIFFRACTION	21	F	45 - 124
22	X-RAY DIFFRACTION	22	F	125 - 230
23	X-RAY DIFFRACTION	23	F	231 - 302
24	X-RAY DIFFRACTION	24	F	303 - 480
25	X-RAY DIFFRACTION	25	G	46 - 126
26	X-RAY DIFFRACTION	26	G	127 - 243
27	X-RAY DIFFRACTION	27	G	244 - 340
28	X-RAY DIFFRACTION	28	G	343 - 480
29	X-RAY DIFFRACTION	29	H	45 - 127
30	X-RAY DIFFRACTION	30	H	128 - 244
31	X-RAY DIFFRACTION	31	H	245 - 286
32	X-RAY DIFFRACTION	32	H	287 - 480

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