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- PDB-2j7a: Crystal structure of cytochrome c nitrite reductase NrfHA complex... -

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Basic information

Entry
Database: PDB / ID: 2j7a
TitleCrystal structure of cytochrome c nitrite reductase NrfHA complex from Desulfovibrio vulgaris
Components(CYTOCHROME C ...) x 2
KeywordsOXIDOREDUCTASE / QUINOL DEHYDROGENASE / CYTOCHROME C NITRITE REDUCTASE / NRFA / NRFH / NAPC/NIRT FAMILY / MEMBRANE COMPLEX
Function / homology
Function and homology information


nitrite reductase (cytochrome; ammonia-forming) / nitrite reductase (cytochrome, ammonia-forming) activity / denitrification pathway / anaerobic respiration / periplasmic space / electron transfer activity / heme binding / metal ion binding / plasma membrane
Similarity search - Function
Multiheme cytochrome fold / Di-heme elbow motif domain / NapC/NirT cytochrome c, N-terminal / Denitrification system component NapC/NirT/NrfH / NapC/NirT cytochrome c superfamily / NapC/NirT cytochrome c family, N-terminal region / : / Cytochrome c7 and related cytochrome c / Cytochrome c552 / Cytochrome c552 ...Multiheme cytochrome fold / Di-heme elbow motif domain / NapC/NirT cytochrome c, N-terminal / Denitrification system component NapC/NirT/NrfH / NapC/NirT cytochrome c superfamily / NapC/NirT cytochrome c family, N-terminal region / : / Cytochrome c7 and related cytochrome c / Cytochrome c552 / Cytochrome c552 / Flavocytochrome C3; Chain A / Flavocytochrome C3; Chain A, domain 2 / Multiheme cytochrome c family profile. / Butyryl-CoA Dehydrogenase, subunit A, domain 3 / Multiheme cytochrome superfamily / Butyryl-CoA Dehydrogenase, subunit A; domain 3 / Up-down Bundle / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
ACETATE ION / HEME C / Cytochrome c nitrite reductase subunit NrfA / Cytochrome c nitrite reductase subunit NrfH
Similarity search - Component
Biological speciesDESULFOVIBRIO VULGARIS (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MAD / Resolution: 2.3 Å
AuthorsRodrigues, M.L. / Oliveira, T.F. / Pereira, I.A.C. / Archer, M.
Citation
Journal: Embo J. / Year: 2006
Title: X-Ray Structure of the Membrane-Bound Cytochrome C Quinol Dehydrogenase Nrfh Reveals Novel Haem Coordination.
Authors: Rodrigues, M.L. / Oliveira, T.F. / Pereira, I.A.C. / Archer, M.
#1: Journal: Acta Crystallogr.,Sect.F / Year: 2006
Title: Crystallization and Preliminary Structure Determination of the Membrane-Bound Complex Cytochrome C Nitrite Reductase from Desulfovibrio Vulgaris Hildenborough
Authors: Rodrigues, M.L. / Oliveira, T. / Matias, P.M. / Martins, I.C. / Valente, F.M.A. / Pereira, I.A.C. / Archer, M.
History
DepositionOct 6, 2006Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 6, 2006Provider: repository / Type: Initial release
Revision 2.0Sep 25, 2019Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Experimental preparation / Non-polymer description / Other / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / exptl_crystal_grow / pdbx_database_status / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_conn_angle / pdbx_validate_close_contact / struct_conn / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.type_symbol / _chem_comp.formula / _chem_comp.formula_weight / _chem_comp.id / _chem_comp.name / _chem_comp.pdbx_synonyms / _entity.formula_weight / _entity.pdbx_description / _exptl_crystal_grow.method / _exptl_crystal_grow.temp / _pdbx_database_status.status_code_sf / _pdbx_entity_nonpoly.comp_id / _pdbx_entity_nonpoly.name / _pdbx_nonpoly_scheme.mon_id / _pdbx_nonpoly_scheme.pdb_mon_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_validate_close_contact.auth_comp_id_1 / _pdbx_validate_close_contact.auth_comp_id_2 / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_label_comp_id / _struct_site_gen.auth_comp_id / _struct_site_gen.label_comp_id
Revision 2.1Nov 6, 2019Group: Data collection / Refinement description / Category: software / Item: _software.name / _software.version
Revision 2.2Nov 6, 2024Group: 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 / pdbx_struct_conn_angle / struct_conn / struct_conn_type
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: CYTOCHROME C NITRITE REDUCTASE NRFA
B: CYTOCHROME C NITRITE REDUCTASE NRFA
C: CYTOCHROME C QUINOL DEHYDROGENASE NRFH
D: CYTOCHROME C NITRITE REDUCTASE NRFA
E: CYTOCHROME C NITRITE REDUCTASE NRFA
F: CYTOCHROME C QUINOL DEHYDROGENASE NRFH
G: CYTOCHROME C NITRITE REDUCTASE NRFA
H: CYTOCHROME C NITRITE REDUCTASE NRFA
I: CYTOCHROME C QUINOL DEHYDROGENASE NRFH
J: CYTOCHROME C NITRITE REDUCTASE NRFA
K: CYTOCHROME C NITRITE REDUCTASE NRFA
L: CYTOCHROME C QUINOL DEHYDROGENASE NRFH
M: CYTOCHROME C NITRITE REDUCTASE NRFA
N: CYTOCHROME C NITRITE REDUCTASE NRFA
O: CYTOCHROME C QUINOL DEHYDROGENASE NRFH
P: CYTOCHROME C NITRITE REDUCTASE NRFA
Q: CYTOCHROME C NITRITE REDUCTASE NRFA
R: CYTOCHROME C QUINOL DEHYDROGENASE NRFH
hetero molecules


Theoretical massNumber of molelcules
Total (without water)850,741135
Polymers794,58418
Non-polymers56,157117
Water41,8852325
1
A: CYTOCHROME C NITRITE REDUCTASE NRFA
B: CYTOCHROME C NITRITE REDUCTASE NRFA
C: CYTOCHROME C QUINOL DEHYDROGENASE NRFH
D: CYTOCHROME C NITRITE REDUCTASE NRFA
E: CYTOCHROME C NITRITE REDUCTASE NRFA
F: CYTOCHROME C QUINOL DEHYDROGENASE NRFH
hetero molecules


Theoretical massNumber of molelcules
Total (without water)283,58045
Polymers264,8616
Non-polymers18,71939
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPQS
2
G: CYTOCHROME C NITRITE REDUCTASE NRFA
H: CYTOCHROME C NITRITE REDUCTASE NRFA
I: CYTOCHROME C QUINOL DEHYDROGENASE NRFH
J: CYTOCHROME C NITRITE REDUCTASE NRFA
K: CYTOCHROME C NITRITE REDUCTASE NRFA
L: CYTOCHROME C QUINOL DEHYDROGENASE NRFH
hetero molecules


Theoretical massNumber of molelcules
Total (without water)283,58045
Polymers264,8616
Non-polymers18,71939
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPQS
3
M: CYTOCHROME C NITRITE REDUCTASE NRFA
N: CYTOCHROME C NITRITE REDUCTASE NRFA
O: CYTOCHROME C QUINOL DEHYDROGENASE NRFH
P: CYTOCHROME C NITRITE REDUCTASE NRFA
Q: CYTOCHROME C NITRITE REDUCTASE NRFA
R: CYTOCHROME C QUINOL DEHYDROGENASE NRFH
hetero molecules


Theoretical massNumber of molelcules
Total (without water)283,58045
Polymers264,8616
Non-polymers18,71939
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPQS
Unit cell
Length a, b, c (Å)79.664, 258.117, 580.742
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21G
31M
12D
22J
32P
13B
23H
33N
14E
24K
34Q
15C
25I
35O
16F
26L
36R

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1115A26 - 519
2115G26 - 519
3115M26 - 519
1125D26 - 519
2125J26 - 519
3125P26 - 519
1135B26 - 519
2135H26 - 519
3135N26 - 519
1145E26 - 519
2145K26 - 519
3145Q26 - 519
1155C12 - 158
2155I12 - 158
3155O12 - 158
1165F14 - 158
2165L14 - 158
3165R14 - 158

NCS ensembles :
ID
1
2
3
4
5
6

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Components

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CYTOCHROME C ... , 2 types, 18 molecules ABDEGHJKMNPQCFILOR

#1: Protein
CYTOCHROME C NITRITE REDUCTASE NRFA / NRFA / CYTOCHROME C NITRITE REDUCTASE CATALYTIC SUBUNIT


Mass: 57570.242 Da / Num. of mol.: 12 / Fragment: RESIDUES 25-524 / Source method: isolated from a natural source / Source: (natural) DESULFOVIBRIO VULGARIS (bacteria) / Strain: HILDENBOROUGH / References: UniProt: Q72EF3
#2: Protein
CYTOCHROME C QUINOL DEHYDROGENASE NRFH / NRFH / CYTOCHROME C NITRITE REDUCTASE ELECTRON DONOR SUBUNIT / NAPC/NIRT CYTOCHROME C


Mass: 17290.113 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Source: (natural) DESULFOVIBRIO VULGARIS (bacteria) / Strain: HILDENBOROUGH / References: UniProt: Q72EF4

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Sugars , 1 types, 6 molecules

#5: Sugar
ChemComp-LMT / DODECYL-BETA-D-MALTOSIDE


Type: D-saccharide / Mass: 510.615 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C24H46O11 / Comment: detergent*YM

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Non-polymers , 4 types, 2436 molecules

#3: Chemical...
ChemComp-HEC / HEME C


Mass: 618.503 Da / Num. of mol.: 84 / Source method: obtained synthetically / Formula: C34H34FeN4O4
#4: Chemical...
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Ca
#6: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H3O2
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2325 / Source method: isolated from a natural source / Formula: H2O

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Details

Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.6 Å3/Da / Density % sol: 65 %
Crystal growTemperature: 277 K / Method: vapor diffusion / pH: 7.5
Details: 10% PEG 4K, 0.1 M HEPES PH 7.5, 30 MM GLYCYL-GLYCYL-GLYCINE

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1.7393
DetectorType: MARRESEACH / Detector: CCD
RadiationProtocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.7393 Å / Relative weight: 1
ReflectionResolution: 2.3→53 Å / Num. obs: 443656 / % possible obs: 83.9 % / Observed criterion σ(I): 2 / Redundancy: 2.9 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 8.3
Reflection shellResolution: 2.3→2.42 Å / Redundancy: 2.1 % / Rmerge(I) obs: 0.31 / Mean I/σ(I) obs: 3.1 / % possible all: 67.3

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Processing

Software
NameVersionClassification
REFMAC5.2.0019refinement
MOSFLMdata reduction
SCALAdata scaling
SHARPphasing
RefinementMethod to determine structure: MAD / Resolution: 2.3→288.67 Å / Cor.coef. Fo:Fc: 0.92 / Cor.coef. Fo:Fc free: 0.886 / SU B: 6.055 / SU ML: 0.148 / Cross valid method: THROUGHOUT / ESU R: 0.292 / ESU R Free: 0.227 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
RfactorNum. reflection% reflectionSelection details
Rfree0.24 22270 5 %RANDOM
Rwork0.201 ---
obs0.203 421309 83.7 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 20.47 Å2
Baniso -1Baniso -2Baniso -3
1--1.19 Å20 Å20 Å2
2--0.84 Å20 Å2
3---0.35 Å2
Refinement stepCycle: LAST / Resolution: 2.3→288.67 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms54627 0 3858 2325 60810
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0120.02260662
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.4632.13283298
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.47956832
X-RAY DIFFRACTIONr_dihedral_angle_2_deg37.51824.2432670
X-RAY DIFFRACTIONr_dihedral_angle_3_deg17.264159740
X-RAY DIFFRACTIONr_dihedral_angle_4_deg21.82715281
X-RAY DIFFRACTIONr_chiral_restr0.1030.27943
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0246923
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined0.2540.228686
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined0.2980.239648
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.160.23136
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.2280.243
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1860.27
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.6391.534767
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it1.084255016
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it1.636330079
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it2.5194.528095
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-IDDom-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
11A1968medium positional0.070.5
12G1968medium positional0.070.5
13M1968medium positional0.070.5
21D1968medium positional0.080.5
22J1968medium positional0.070.5
23P1968medium positional0.080.5
31B1972medium positional0.080.5
32H1972medium positional0.080.5
33N1972medium positional0.10.5
41E1967medium positional0.120.5
42K1967medium positional0.110.5
43Q1967medium positional0.120.5
51C575medium positional0.160.5
52I575medium positional0.10.5
53O575medium positional0.10.5
61F579medium positional0.110.5
62L579medium positional0.140.5
63R579medium positional0.10.5
11A1996loose positional0.325
12G1996loose positional0.395
13M1996loose positional0.375
21D1996loose positional0.345
22J1996loose positional0.345
23P1996loose positional0.345
31B2004loose positional0.35
32H2004loose positional0.325
33N2004loose positional0.345
41E2011loose positional0.385
42K2011loose positional0.345
43Q2011loose positional0.425
51C496loose positional0.455
52I496loose positional0.335
53O496loose positional0.435
61F502loose positional0.535
62L502loose positional0.435
63R502loose positional0.465
11A1968medium thermal0.382
12G1968medium thermal0.362
13M1968medium thermal0.412
21D1968medium thermal0.532
22J1968medium thermal0.382
23P1968medium thermal0.582
31B1972medium thermal0.362
32H1972medium thermal0.412
33N1972medium thermal0.412
41E1967medium thermal0.512
42K1967medium thermal0.362
43Q1967medium thermal0.472
51C575medium thermal0.332
52I575medium thermal0.412
53O575medium thermal0.352
61F579medium thermal0.442
62L579medium thermal0.392
63R579medium thermal0.362
11A1996loose thermal1.210
12G1996loose thermal1.1210
13M1996loose thermal1.2310
21D1996loose thermal1.310
22J1996loose thermal1.1110
23P1996loose thermal1.3510
31B2004loose thermal1.1310
32H2004loose thermal1.1510
33N2004loose thermal1.0910
41E2011loose thermal1.2110
42K2011loose thermal1.1210
43Q2011loose thermal1.2110
51C496loose thermal1.0910
52I496loose thermal1.1310
53O496loose thermal1.0510
61F502loose thermal1.2110
62L502loose thermal1.0610
63R502loose thermal1.0410
LS refinement shellResolution: 2.3→2.36 Å / Total num. of bins used: 20 /
RfactorNum. reflection
Rfree0.321 1251
Rwork0.264 23494

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