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- PDB-5vnx: Crystal structure of an 8-amino-7-oxononanoate synthase from Burk... -

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Basic information

Entry
Database: PDB / ID: 5vnx
TitleCrystal structure of an 8-amino-7-oxononanoate synthase from Burkholderia multivorans with a potential glycine-PLP-Lys242 cyclized intermediate or byproduct
Components8-amino-7-oxononanoate synthase
KeywordsTRANSFERASE / SSGCID / Burkholderia multivorans / 8-amino-7-oxononanoate synthase / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease
Function / homology
Function and homology information


8-amino-7-oxononanoate synthase / 8-amino-7-oxononanoate synthase activity / biotin biosynthetic process / pyridoxal phosphate binding
Similarity search - Function
8-amino-7-oxononanoate synthase, Proteobacteria / 8-amino-7-oxononanoate synthase, Archaea/Proteobacteria type / : / Aminotransferase, class I/classII / Aminotransferase class I and II / Aspartate Aminotransferase, domain 1 / Aspartate Aminotransferase, domain 1 / Aspartate Aminotransferase; domain 2 / Type I PLP-dependent aspartate aminotransferase-like (Major domain) / Pyridoxal phosphate-dependent transferase, small domain ...8-amino-7-oxononanoate synthase, Proteobacteria / 8-amino-7-oxononanoate synthase, Archaea/Proteobacteria type / : / Aminotransferase, class I/classII / Aminotransferase class I and II / Aspartate Aminotransferase, domain 1 / Aspartate Aminotransferase, domain 1 / Aspartate Aminotransferase; domain 2 / Type I PLP-dependent aspartate aminotransferase-like (Major domain) / Pyridoxal phosphate-dependent transferase, small domain / Pyridoxal phosphate-dependent transferase, major domain / Pyridoxal phosphate-dependent transferase / Alpha-Beta Complex / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
BENZAMIDINE / 8-amino-7-oxononanoate synthase
Similarity search - Component
Biological speciesBurkholderia multivorans (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.65 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease (SSGCID)
CitationJournal: to be published
Title: Crystal structure of a 8-amino-7-oxononanoate synthase from Burkholderia multivorans with a potential glycine-PLP-Lys242 cyclized intermediate or byproduct
Authors: Conrady, D.G. / Abendroth, J. / Lorimer, D.D. / Edwards, T.E.
History
DepositionMay 1, 2017Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 17, 2017Provider: repository / Type: Initial release
Revision 1.1Oct 4, 2023Group: 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 / 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 / _pdbx_database_status.SG_entry / _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
Revision 2.0Nov 15, 2023Group: Atomic model / Data collection / Derived calculations
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / chem_comp_atom / chem_comp_bond / pdbx_validate_torsion / struct_conn
Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _atom_site_anisotrop.pdbx_auth_atom_id / _atom_site_anisotrop.pdbx_label_atom_id / _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_1 / _chem_comp_bond.atom_id_2 / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_label_atom_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 8-amino-7-oxononanoate synthase
B: 8-amino-7-oxononanoate synthase
C: 8-amino-7-oxononanoate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)125,78019
Polymers124,3943
Non-polymers1,38516
Water25,4551413
1
A: 8-amino-7-oxononanoate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,9877
Polymers41,4651
Non-polymers5236
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: 8-amino-7-oxononanoate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,8295
Polymers41,4651
Non-polymers3644
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
C: 8-amino-7-oxononanoate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,9637
Polymers41,4651
Non-polymers4986
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)177.530, 262.090, 65.340
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number21
Space group name H-MC222
Components on special symmetry positions
IDModelComponents
11A-922-

HOH

21B-887-

HOH

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 2 through 12 or resid 14...
21(chain B and ((resid 2 and (name N or name...
31(chain C and ((resid 2 and (name N or name...

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11ASNASNALAALA(chain A and (resid 2 through 12 or resid 14...AA2 - 122 - 12
12LEULEULEULEU(chain A and (resid 2 through 12 or resid 14...AA1414
13ALAALAALAALA(chain A and (resid 2 through 12 or resid 14...AA16 - 2616 - 26
14SERSERHISHIS(chain A and (resid 2 through 12 or resid 14...AA28 - 3328 - 33
15THRTHRGLYGLY(chain A and (resid 2 through 12 or resid 14...AA35 - 3835 - 38
16ARGARGARGARG(chain A and (resid 2 through 12 or resid 14...AA3939
17METMETALAALA(chain A and (resid 2 through 12 or resid 14...AA1 - 3931 - 393
18METMETALAALA(chain A and (resid 2 through 12 or resid 14...AA1 - 3931 - 393
19METMETALAALA(chain A and (resid 2 through 12 or resid 14...AA1 - 3931 - 393
110METMETALAALA(chain A and (resid 2 through 12 or resid 14...AA1 - 3931 - 393
21ASNASNASNASN(chain B and ((resid 2 and (name N or name...BB22
22ASNASNALAALA(chain B and ((resid 2 and (name N or name...BB2 - 3932 - 393
23ASNASNALAALA(chain B and ((resid 2 and (name N or name...BB2 - 3932 - 393
24ASNASNALAALA(chain B and ((resid 2 and (name N or name...BB2 - 3932 - 393
25ASNASNALAALA(chain B and ((resid 2 and (name N or name...BB2 - 3932 - 393
31ASNASNASNASN(chain C and ((resid 2 and (name N or name...CC22
32ASNASNALAALA(chain C and ((resid 2 and (name N or name...CC2 - 3932 - 393
33ASNASNALAALA(chain C and ((resid 2 and (name N or name...CC2 - 3932 - 393
34ASNASNALAALA(chain C and ((resid 2 and (name N or name...CC2 - 3932 - 393
35ASNASNALAALA(chain C and ((resid 2 and (name N or name...CC2 - 3932 - 393

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Components

#1: Protein 8-amino-7-oxononanoate synthase / AONS / 7-keto-8-amino-pelargonic acid synthase / KAPA synthase / 8-amino-7-ketopelargonate synthase


Mass: 41464.793 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Burkholderia multivorans (strain ATCC 17616 / 249) (bacteria)
Strain: ATCC 17616 / 249 / Gene: bioF, Bmul_0373, BMULJ_02881 / Plasmid: BumuA.00096.a.B1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: A9AE46, 8-amino-7-oxononanoate synthase
#2: Chemical
ChemComp-BEN / BENZAMIDINE


Mass: 120.152 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C7H8N2
#3: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO4
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1413 / Source method: isolated from a natural source / Formula: H2O

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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: 3.1 Å3/Da / Density % sol: 60 %
Crystal growTemperature: 290 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: BumuA.00096.a.B1.PW37876 at 21.8mg/ml, mixed 1:1 with MCSG1 F10:, 0.1M Tris HCl pH 8.5, 2M Ammonium Sulfate, cryo protected with 25% EG

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
DetectorType: RAYONIX MX-300 / Detector: CCD / Date: Jun 22, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97872 Å / Relative weight: 1
ReflectionResolution: 1.65→44.383 Å / Num. obs: 182627 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 7.494 % / Biso Wilson estimate: 18.21 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.066 / Rrim(I) all: 0.071 / Χ2: 0.98 / Net I/σ(I): 18.8 / Num. measured all: 1368551 / Scaling rejects: 30
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured obsNum. possibleNum. unique obsCC1/2Rrim(I) all% possible all
1.65-1.697.4720.5563.6210024913418134160.8970.598100
1.69-1.747.4830.4494.459762013047130460.9310.482100
1.74-1.797.4960.3615.519506612683126820.950.388100
1.79-1.847.5070.2787.079267012345123450.9720.299100
1.84-1.917.5160.2248.649007411985119850.9810.241100
1.91-1.977.530.17610.938756511629116290.9870.189100
1.97-2.057.5310.13513.778410211167111670.9920.145100
2.05-2.137.5370.11116.38087610731107310.9940.119100
2.13-2.227.540.09219.47838010395103950.9950.099100
2.22-2.337.5360.07922.1174777992299220.9970.085100
2.33-2.467.5390.07124.4270662937393730.9970.077100
2.46-2.617.5410.06526.2367476894989480.9970.07100
2.61-2.797.5360.05829.5763256839483940.9970.062100
2.79-3.017.5250.05332.159218787078690.9980.057100
3.01-3.37.5020.04836.0754353724572450.9980.051100
3.3-3.697.4710.04439.2148992655965580.9980.047100
3.69-4.267.4370.04241.5343385583658340.9980.045100
4.26-5.227.3730.04142.1136497495049500.9980.044100
5.22-7.387.2630.0441.3328390391039090.9980.044100
7.38-44.3836.7040.04141.9214943225722290.9970.04598.8

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Processing

Software
NameVersionClassification
PHENIXdev_2733refinement
XSCALEdata scaling
PDB_EXTRACT3.22data extraction
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5jay
Resolution: 1.65→44.383 Å / SU ML: 0.14 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 15.59 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.1673 2011 1.1 %
Rwork0.1456 180604 -
obs0.1459 182615 99.97 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 116.42 Å2 / Biso mean: 23.5045 Å2 / Biso min: 9.28 Å2
Refinement stepCycle: final / Resolution: 1.65→44.383 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8646 0 92 1445 10183
Biso mean--49.6 35.56 -
Num. residues----1177
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0119436
X-RAY DIFFRACTIONf_angle_d1.36512939
X-RAY DIFFRACTIONf_chiral_restr0.081508
X-RAY DIFFRACTIONf_plane_restr0.0081700
X-RAY DIFFRACTIONf_dihedral_angle_d14.0225632
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A4378X-RAY DIFFRACTION2.486TORSIONAL
12B4378X-RAY DIFFRACTION2.486TORSIONAL
13C4378X-RAY DIFFRACTION2.486TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 14 / % reflection obs: 100 %

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all
1.65-1.69130.2241520.18571276912921
1.6913-1.7370.20021370.17811282412961
1.737-1.78810.19481440.17251277812922
1.7881-1.84580.20371400.16371276512905
1.8458-1.91180.20131520.15871283512987
1.9118-1.98830.15621260.15061285412980
1.9883-2.07880.17461380.14831281112949
2.0788-2.18840.18721460.14471284512991
2.1884-2.32550.17251510.14071285913010
2.3255-2.50510.1581420.14551291013052
2.5051-2.75710.16651340.1471292813062
2.7571-3.1560.17621570.15091295613113
3.156-3.97590.14451570.13041302713184
3.9759-44.39850.151350.13771344313578
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
11.03260.4806-0.13213.7028-0.86231.9812-0.03370.01020.132-0.178-0.0098-0.0757-0.20890.43720.08380.1591-0.0621-0.01080.292-0.01530.159375.840354.027214.9878
21.04940.00650.3050.64940.60732.2097-0.0190.1195-0.1446-0.05290.0016-0.00270.25150.13780.00080.1570.02340.00550.09090.01730.132258.37330.418815.7847
30.2172-0.0699-0.03021.10590.1511.28140.00430.01710.0451-0.06670.00370.0647-0.0604-0.0344-0.00690.1127-0.008-0.00440.10790.01490.138847.097647.967525.481
40.5663-0.01770.11390.6984-0.03010.8989-0.0164-0.04910.04960.0790.0129-0.129-0.03890.2769-0.00070.11690.0008-0.00970.20810.00520.135570.035947.026430.5181
52.3731-0.633-1.47971.20641.37034.1372-0.00910.00890.0699-0.0674-0.11930.28310.2156-0.56070.13640.1865-0.0398-0.03860.25210.0030.231439.519432.75677.1869
60.89860.92021.36081.26170.92873.15380.1599-0.0006-0.11340.0008-0.0141-0.15010.41130.3528-0.14810.17780.06080.02580.17390.00480.136265.357529.79912.9619
70.2591-0.11090.36910.3331-0.22283.31530.0037-0.0314-0.02860.03220.0296-0.09090.0560.4745-0.04170.09870.00680.0010.22570.00390.160572.553143.69349.2376
82.2315-1.15990.6711.0098-0.53651.7353-0.1091-0.18230.06750.08760.1204-0.0288-0.27540.118-0.02710.1429-0.0243-0.01740.1455-0.02060.108461.308555.31412.3666
92.2473-1.18310.4551.7846-0.10692.4533-0.0819-0.13250.10050.13160.04750.0684-0.2783-0.04020.02770.17360.0061-0.00380.10020.00310.127350.67860.7668-3.2424
103.50021.6986-0.30095.50960.33732.5199-0.0160.17960.135-0.25270.0440.0516-0.14120.0329-0.03820.11380.021-0.01650.11780.01240.087355.315455.1922-12.3433
111.6033-0.9653-0.22363.116801.7949-0.01410.0036-0.01040.0159-0.006-0.0640.00660.18270.01770.1041-0.011-0.00090.1368-0.00670.087962.581747.9329-8.8863
121.09140.2710.36892.4335-0.11762.8626-0.0033-0.07320.07680.0919-0.0183-0.0424-0.11460.18580.03340.0846-0.00510.00010.1462-0.00450.108465.398351.33640.0509
130.65460.31541.3930.7344-0.04013.8155-0.0229-0.124-0.03260.0790.1262-0.08750.23040.3592-0.1440.0782-0.01430.00890.180.01860.150967.105341.15336.7898
144.0694-0.03471.21731.461-0.08612.09290.01490.133-0.0698-0.30050.02060.01790.25740.0678-0.05310.22290.0148-0.00520.1001-0.02070.093254.574831.5048-17.7008
152.62820.6363-1.83622.0119-1.51792.92760.04710.09060.1509-0.16560.09170.39150.1133-0.3455-0.13440.1844-0.0356-0.06080.1781-0.02240.18738.627234.6408-10.8713
162.9479-1.0492-0.62561.4176-0.12681.58930.03560.0357-0.0892-0.1650.02550.1960.1145-0.1682-0.04570.2094-0.0336-0.05130.11110.00270.133542.044931.0677-10.0119
171.47680.8130.58293.5967-0.21941.8046-0.00230.137-0.0257-0.50030.11550.19770.1888-0.2746-0.06510.2809-0.0321-0.00830.22310.02980.180726.08012.553411.3764
180.3544-0.0517-0.39741.4888-0.4571.0518-0.0678-0.071-0.01760.0916-0.0261-0.18670.02140.15190.10560.1017-0.0221-0.0370.15660.02360.180737.17695.346938.4934
192.8122-0.97870.93911.5385-0.63220.5843-0.0287-0.0715-0.31540.1080.1120.37150.0075-0.0916-0.07320.15170.00150.01920.13540.0230.240312.122112.059838.1125
202.72460.8316-2.83662.5208-0.04348.7175-0.03660.07250.1986-0.00220.09620.1267-0.3714-0.1043-0.08550.1120.0182-0.0450.08730.01250.193515.105423.440835.3193
211.3922-0.82750.07141.6281-0.26180.747-0.0575-0.0861-0.04390.15110.01220.0878-0.04790.0270.04140.1353-0.0207-0.01340.11360.00430.12226.341111.951340.5436
222.14270.73570.45882.05880.11091.9145-0.05880.28130.1373-0.2585-0.0330.1455-0.0115-0.09540.09520.1882-0.0326-0.02040.16550.04260.182227.980221.846813.7722
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 42 )A1 - 42
2X-RAY DIFFRACTION2chain 'A' and (resid 43 through 97 )A43 - 97
3X-RAY DIFFRACTION3chain 'A' and (resid 98 through 264 )A98 - 264
4X-RAY DIFFRACTION4chain 'A' and (resid 265 through 393 )A265 - 393
5X-RAY DIFFRACTION5chain 'B' and (resid 2 through 42 )B2 - 42
6X-RAY DIFFRACTION6chain 'B' and (resid 43 through 69 )B43 - 69
7X-RAY DIFFRACTION7chain 'B' and (resid 70 through 97 )B70 - 97
8X-RAY DIFFRACTION8chain 'B' and (resid 98 through 133 )B98 - 133
9X-RAY DIFFRACTION9chain 'B' and (resid 134 through 179 )B134 - 179
10X-RAY DIFFRACTION10chain 'B' and (resid 180 through 201 )B180 - 201
11X-RAY DIFFRACTION11chain 'B' and (resid 202 through 227 )B202 - 227
12X-RAY DIFFRACTION12chain 'B' and (resid 228 through 264 )B228 - 264
13X-RAY DIFFRACTION13chain 'B' and (resid 265 through 291 )B265 - 291
14X-RAY DIFFRACTION14chain 'B' and (resid 292 through 314 )B292 - 314
15X-RAY DIFFRACTION15chain 'B' and (resid 315 through 347 )B315 - 347
16X-RAY DIFFRACTION16chain 'B' and (resid 348 through 393 )B348 - 393
17X-RAY DIFFRACTION17chain 'C' and (resid 2 through 42 )C2 - 42
18X-RAY DIFFRACTION18chain 'C' and (resid 43 through 97 )C43 - 97
19X-RAY DIFFRACTION19chain 'C' and (resid 98 through 179 )C98 - 179
20X-RAY DIFFRACTION20chain 'C' and (resid 180 through 201 )C180 - 201
21X-RAY DIFFRACTION21chain 'C' and (resid 202 through 291 )C202 - 291
22X-RAY DIFFRACTION22chain 'C' and (resid 292 through 393 )C292 - 393

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Jul 12, 2017. Major update of PDB

Major update of PDB

  • wwPDB released updated PDB data conforming to the new PDBx/mmCIF dictionary.
  • This is a major update changing the version number from 4 to 5, and with Remediation, in which all the entries are updated.
  • In this update, many items about electron microscopy experimental information are reorganized (e.g. em_software).
  • Now, EM Navigator and Yorodumi are based on the updated data.

External links:wwPDB Remediation / Enriched Model Files Conforming to OneDep Data Standards Now Available in the PDB FTP Archive

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Yorodumi

Thousand views of thousand structures

  • Yorodumi is a browser for structure data from EMDB, PDB, SASBDB, etc.
  • This page is also the successor to EM Navigator detail page, and also detail information page/front-end page for Omokage search.
  • The word "yorodu" (or yorozu) is an old Japanese word meaning "ten thousand". "mi" (miru) is to see.

Related info.:EMDB / PDB / SASBDB / Comparison of 3 databanks / Yorodumi Search / Aug 31, 2016. New EM Navigator & Yorodumi / Yorodumi Papers / Jmol/JSmol / Function and homology information / Changes in new EM Navigator and Yorodumi

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