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- PDB-5egc: Structure of the Adeno-Associated Virus Serotype 1 sialic acid complex -

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Basic information

Entry
Database: PDB / ID: 5egc
TitleStructure of the Adeno-Associated Virus Serotype 1 sialic acid complex
ComponentsCapsid protein
KeywordsVIRUS / Adeno-Associated Virus 1 / single-stranded DNA virus / parvovirus / icosahedral virus / glycan receptor / sialic acid
Function / homology
Function and homology information


T=1 icosahedral viral capsid / structural molecule activity
Similarity search - Function
Empty Capsid Viral Protein 2 / Parvovirus coat protein VP1/VP2 / Phospholipase A2-like domain / Phospholipase A2-like domain / Parvovirus coat protein VP2 / Parvovirus coat protein VP1/VP2 / Parvovirus coat protein VP2 / Capsid/spike protein, ssDNA virus / Beta Complex / Mainly Beta
Similarity search - Domain/homology
N-acetyl-alpha-neuraminic acid / Capsid protein
Similarity search - Component
Biological speciesAdeno-associated virus - 1
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 3.011 Å
AuthorsHuang, L.Y. / Agbandje-McKenna, M.
Funding support United States, 2items
OrganizationGrant numberCountry
National Institutes of Health/National Heart, Lung, and Blood Institute (NIH/NHLBI)HL089221 United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM082946 United States
CitationJournal: J.Virol. / Year: 2016
Title: Characterization of the Adeno-Associated Virus 1 and 6 Sialic Acid Binding Site.
Authors: Huang, L.Y. / Patel, A. / Ng, R. / Miller, E.B. / Halder, S. / McKenna, R. / Asokan, A. / Agbandje-McKenna, M.
History
DepositionOct 27, 2015Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 23, 2016Provider: repository / Type: Initial release
Revision 1.1May 25, 2016Group: Database references
Revision 1.2Sep 20, 2017Group: Author supporting evidence / Database references / Refinement description
Category: citation / pdbx_audit_support / software
Item: _citation.journal_id_CSD / _pdbx_audit_support.funding_organization / _software.classification
Revision 1.3Dec 4, 2019Group: Author supporting evidence / Data collection / Category: chem_comp / pdbx_audit_support
Item: _chem_comp.type / _pdbx_audit_support.funding_organization
Revision 1.4Jul 29, 2020Group: Data collection / Derived calculations / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_site / struct_site_gen
Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.5Mar 6, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_oper_list
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.name / _pdbx_struct_oper_list.symmetry_operation / _pdbx_struct_oper_list.type

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Capsid protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)58,6903
Polymers58,3561
Non-polymers3342
Water181
1
A: Capsid protein
hetero molecules
x 60


Theoretical massNumber of molelcules
Total (without water)3,521,403180
Polymers3,501,38960
Non-polymers20,015120
Water1,08160
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
point symmetry operation59
2


  • Idetical with deposited unit
  • icosahedral asymmetric unit
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
A: Capsid protein
hetero molecules
x 5


  • icosahedral pentamer
  • 293 kDa, 5 polymers
Theoretical massNumber of molelcules
Total (without water)293,45015
Polymers291,7825
Non-polymers1,66810
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
point symmetry operation4
4
A: Capsid protein
hetero molecules
x 6


  • icosahedral 23 hexamer
  • 352 kDa, 6 polymers
Theoretical massNumber of molelcules
Total (without water)352,14018
Polymers350,1396
Non-polymers2,00112
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
point symmetry operation5
5


  • Idetical with deposited unit in distinct coordinate
  • icosahedral asymmetric unit, std point frame
TypeNameSymmetry operationNumber
transform to point frame1
6
A: Capsid protein
hetero molecules
x 30


  • crystal asymmetric unit, crystal frame
  • 1.76 MDa, 30 polymers
Theoretical massNumber of molelcules
Total (without water)1,760,70290
Polymers1,750,69430
Non-polymers10,00760
Water54030
TypeNameSymmetry operationNumber
identity operation1_555x,y,z2
point symmetry operation29
Unit cell
Length a, b, c (Å)455.627, 261.749, 450.980
Angle α, β, γ (deg.)90.000, 111.060, 90.000
Int Tables number5
Space group name H-MC121
SymmetryPoint symmetry: (Schoenflies symbol: I (icosahedral))
Noncrystallographic symmetry (NCS)NCS oper:
IDCodeMatrixVector
1given(1), (1), (1)
2generate(0.97569, 0.17885, -0.12662), (-0.17783, 0.3086, -0.93442), (-0.12805, 0.93423, 0.3329)49.46813, 364.43869, 260.57446
3generate(0.93717, 0.10939, -0.33128), (-0.10951, -0.80933, -0.57705), (-0.33124, 0.57707, -0.7465)129.27692, 224.42676, 681.75217
4generate(0.93696, -0.10835, -0.33223), (0.11119, -0.80886, 0.5774), (-0.33129, -0.57793, -0.74582)129.62619, -226.11145, 681.03647
5generate(0.97612, -0.17624, -0.127), (0.17752, 0.3102, 0.93395), (-0.1252, -0.93419, 0.33408)49.54176, -364.83213, 259.54687
6generate(0.74446, -0.00079, 0.66767), (-0.00023, -1, -0.00093), (0.66767, 0.00054, -0.74446)-322.53796, -0.54, 842.72146
7generate(0.64221, -0.75576, 0.12806), (-0.17784, -0.30941, -0.93415), (0.74561, 0.57714, -0.33311)-112.23222, 364.01823, 682.41165
8generate(0.56119, 0.75744, 0.33369), (-0.75783, 0.30811, 0.57512), (0.33281, -0.57563, 0.74692)-211.09127, -364.88034, 160.23299
9generate(0.64116, -0.17638, 0.74686), (-0.75642, -0.30931, 0.57633), (0.12936, -0.93446, -0.33173)-372.60026, -365.59801, 581.12763
10generate(0.50087, -0.86552, 0.00119), (-0.86552, -0.50087, -0.0009), (0.00137, -0.00058, -1)-81.80158, -140.33187, 842.19733
11generate(0.37272, 0.86599, 0.33339), (-0.64643, 0.50007, -0.57624), (-0.66574, -0.00074, 0.74618)-241.68521, 138.05275, -1.35672
12generate(0.47659, -0.10931, 0.8723), (-0.46781, 0.80855, 0.35692), (-0.74432, -0.57818, 0.33421)-452.24095, -225.98854, 159.23793
13generate(0.47602, 0.10838, 0.87273), (0.4673, 0.80951, -0.35542), (-0.745, 0.57701, 0.3347)-452.40978, 225.16276, 159.45905
14generate(0.37378, -0.86593, 0.33234), (0.64595, 0.50016, 0.5767), (-0.66561, -0.00088, 0.7463)-241.85963, -138.67681, -1.28054
15generate(0.49798, 0.86718, 0.00175), (0.86718, -0.49799, 0.00092), (0.00167, 0.00106, -1)-81.57387, 139.05161, 842.18108
16generate(0.64058, 0.17875, 0.7468), (0.75729, -0.30812, -0.57583), (0.12717, 0.9344, -0.33274)-372.49495, 364.24558, 582.17193
17generate(0.56345, -0.75597, 0.3332), (0.75679, 0.31054, -0.57519), (0.33136, 0.57626, 0.74708)-211.34271, 364.24691, 160.5474
18generate(0.63999, 0.75773, 0.12751), (0.17881, -0.30826, 0.93434), (0.74729, -0.57517, -0.33278)-111.51403, -365.24257, 681.89088
19generate(0.37235, -0.64482, -0.6675), (0.86646, 0.49925, 0.00105), (0.33257, -0.57875, 0.74461)179.13885, 139.38726, 161.14941
20generate(-0.1692, 0.64348, 0.74652), (0.64623, -0.49946, 0.577), (0.74415, 0.58006, -0.33133)-503.46589, -139.27821, 681.32822
21generate(-0.14495, -0.46782, 0.87185), (0.46913, -0.80831, -0.35574), (0.87115, 0.35745, 0.33663)-552.69116, 224.6711, 420.58576
22generate(0.4741, 0.46768, -0.746), (0.10966, 0.80931, 0.57706), (0.87362, -0.35539, 0.33241)229.22052, -225.32169, 422.37329
23generate(0.47495, -0.46648, -0.7462), (-0.11239, 0.80885, -0.57718), (0.87281, 0.358, 0.33173)229.023, 225.04274, 422.9391
24generate(-0.14552, 0.4669, 0.87225), (-0.46772, -0.80936, 0.35521), (0.87182, -0.35628, 0.33616)-552.53414, -225.99599, 420.51783
25generate(-0.16807, -0.64375, 0.74655), (-0.64576, -0.50031, -0.5768), (0.74482, -0.57903, -0.33162)-503.84141, 137.8243, 681.01151
26generate(0.37049, 0.64612, -0.66728), (-0.8676, 0.49726, -0.00021), (0.33168, 0.57902, 0.7448)179.45473, -140.29995, 161.42045
27generate(0.33275, -0.35776, -0.87252), (-0.93447, -0.00081, -0.35604), (0.12667, 0.93381, -0.33458)259.17851, -1.59255, 582.7765
28generate(0.33633, -0.93286, 0.12906), (-0.35747, 0.00033, 0.93392), (-0.87126, -0.36024, -0.33336)-162.52101, -451.53212, 419.76972
29generate(0.3335, 0.93405, 0.12782), (0.3582, -0.00013, -0.93364), (-0.87205, 0.35715, -0.33462)-161.45697, 450.57074, 420.53065
30generate(0.33266, 0.35894, -0.87207), (0.9343, 0.00018, 0.35648), (0.12811, -0.93336, -0.33529)259.29522, 0.45127, 582.4427
31generate(1, 0.00031, 0.00228), (-0.00031, 1, 0.00015), (-0.00228, -0.00015, 1)80.07904, 108.84414, -210.74289
32generate(0.97556, 0.18013, -0.12586), (-0.17757, 0.3088, -0.93441), (-0.12945, 0.93391, 0.33324)130.14548, 473.36989, 49.75314
33generate(0.93616, 0.11053, -0.33376), (-0.10991, -0.80972, -0.57643), (-0.33396, 0.57631, -0.74588)211.26678, 333.02852, 470.72603
34generate(0.9365, -0.1087, -0.3334), (0.11139, -0.80929, 0.57676), (-0.33251, -0.57727, -0.74579)211.07398, -116.91256, 470.36414
35generate(0.97607, -0.1771, -0.12621), (0.17709, 0.31047, 0.93394), (-0.12622, -0.93394, 0.3344)130.23371, -255.93699, 48.74155
36generate(0.74523, -0.00022, 0.66681), (0.00018, -1, -0.00054), (0.66681, 0.00052, -0.74523)-240.96736, 108.25817, 632.42303
37generate(0.64313, -0.75508, 0.12747), (-0.17799, -0.3093, -0.93416), (0.74479, 0.5781, -0.33331)-30.74711, 472.9331, 471.89565
38generate(0.56163, 0.75646, 0.33517), (-0.75791, 0.30787, 0.57514), (0.33188, -0.57704, 0.74624)-130.57191, -255.97916, -50.07126
39generate(0.64151, -0.17795, 0.74619), (-0.75628, -0.30964, 0.57634), (0.12849, -0.93405, -0.33322)-291.22985, -256.68829, 371.16986
40generate(0.50029, -0.86586, -0.00098), (-0.86586, -0.50029, -0.00086), (0.00025, 0.00128, -1)0.11938, -31.43287, 631.63267
41generate(0.37148, 0.86601, 0.3347), (-0.64622, 0.50002, -0.57652), (-0.66663, -0.00212, 0.74539)-161.39499, 247.0883, -211.53734
42generate(0.47483, -0.10998, 0.87318), (-0.46835, 0.80842, 0.35651), (-0.74511, -0.57824, 0.33235)-371.81035, -116.9392, -50.5166
43generate(0.47444, 0.11014, 0.87337), (0.46703, 0.80951, -0.35579), (-0.74619, 0.57669, 0.33263)-371.86455, 334.23578, -50.25228
44generate(0.37299, -0.86577, 0.33364), (0.64577, 0.50043, 0.57666), (-0.66622, 0.00036, 0.74575)-161.53878, -29.73215, -211.60385
45generate(0.49721, 0.86763, -8.0E-5), (0.86763, -0.49721, 0.00087), (0.00072, -0.0005, -1)0.2012, 248.04243, 631.59567
46generate(0.64094, 0.17998, 0.74619), (0.75719, -0.3077, -0.57618), (0.1259, 0.93431, -0.3335)-291.1575, 473.33606, 371.84756
47generate(0.56415, -0.75494, 0.33436), (0.75652, 0.31039, -0.57562), (0.33078, 0.57769, 0.74623)-130.69517, 473.34571, -49.64766
48generate(0.64131, 0.75663, 0.12738), (0.1786, -0.30866, 0.93425), (0.7462, -0.5764, -0.33309)-30.20307, -256.2739, 471.42225
49generate(0.37308, -0.64597, -0.66598), (0.86639, 0.49936, 0.00099), (0.33193, -0.57737, 0.74597)259.65543, 248.35401, -49.94381
50generate(-0.16758, 0.6444, 0.7461), (0.64658, -0.49946, 0.5766), (0.74421, 0.57904, -0.33295)-422.01467, -30.14786, 471.64043
51generate(-0.1432, -0.46695, 0.87261), (0.46897, -0.80844, -0.35565), (0.87153, 0.3583, 0.33475)-471.69411, 333.55374, 211.02388
52generate(0.47571, 0.46718, -0.74528), (0.10943, 0.80928, 0.57715), (0.87277, -0.35612, 0.33386)310.21603, -116.44969, 211.20029
53generate(0.47602, -0.46609, -0.74576), (-0.11181, 0.80904, -0.57702), (0.8723, 0.35806, 0.33301)310.098, 333.92716, 211.83165
54generate(-0.14389, 0.46624, 0.87288), (-0.4687, -0.80896, 0.35483), (0.87156, -0.35806, 0.33493)-471.48993, -116.9581, 210.55247
55generate(-0.16733, -0.64466, 0.74593), (-0.64569, -0.50011, -0.57705), (0.74504, -0.5782, -0.33257)-422.3656, 246.86914, 470.98458
56generate(0.3716, 0.64685, -0.66595), (-0.86734, 0.49771, -0.00054), (0.33111, 0.57781, 0.74599)260.0598, -31.21945, -49.61653
57generate(0.33281, -0.35686, -0.87286), (-0.93453, -0.0011, -0.35587), (0.12604, 0.93416, -0.33386)340.36994, 107.22962, 371.97021
58generate(0.33396, -0.93382, 0.12825), (-0.35803, 0.00019, 0.93371), (-0.87194, -0.35774, -0.33427)-81.453, -342.54356, 209.679
59generate(0.33159, 0.93483, 0.12705), (0.35766, 5.0E-5, -0.93385), (-0.873, 0.3551, -0.33434)-80.35858, 559.55812, 209.86035
60generate(0.33261, 0.35769, -0.8726), (0.9343, 0.00089, 0.35649), (0.12829, -0.93384, -0.3339)340.59634, 109.39163, 371.39418

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Components

#1: Protein Capsid protein


Mass: 58356.480 Da / Num. of mol.: 1 / Fragment: residues 217-736
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Adeno-associated virus - 1 / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: Q9WBP8
#2: Sugar ChemComp-SIA / N-acetyl-alpha-neuraminic acid / N-acetylneuraminic acid / sialic acid / alpha-sialic acid / O-SIALIC ACID


Type: D-saccharide, alpha linking / Mass: 309.270 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Formula: C11H19NO9
IdentifierTypeProgram
DNeup5AcaCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-a-D-neuraminic acidCOMMON NAMEGMML 1.0
a-D-Neup5AcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
Neu5AcSNFG CARBOHYDRATE SYMBOLGMML 1.0
#3: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1 / 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: 3.22 Å3/Da / Density % sol: 61.77 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.3
Details: 0.1 M HEPES-NaOH pH 7.3, 0.05 M MgCl2, 0.03% NaN3, 1.0 M NaCl, 7% PEG 6K and 25% glycerol

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: CHESS / Beamline: A1 / Wavelength: 0.9791 Å
DetectorType: ADSC QUANTUM 210 / Detector: CCD / Date: Apr 19, 2009
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9791 Å / Relative weight: 1
ReflectionResolution: 3→50 Å / Num. obs: 593352 / % possible obs: 61.6 % / Redundancy: 2 % / Biso Wilson estimate: 35.08 Å2 / Rmerge(I) obs: 0.163 / Rpim(I) all: 0.123 / Rrim(I) all: 0.205 / Χ2: 2.301 / Net I/av σ(I): 6.849 / Net I/σ(I): 5.1 / Num. measured all: 1170740
Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique allCC1/2Rpim(I) allRrim(I) allΧ2% possible all
3-3.051.50.468213790.8620.4090.6241.22344.6
3.05-3.111.60.432236690.8770.3740.5751.25349.2
3.11-3.171.60.442256220.5830.3760.5831.30553.5
3.17-3.231.70.377272460.90.3140.4931.60856.6
3.23-3.31.70.327288060.9260.270.4261.48660
3.3-3.381.80.297302430.9230.240.3841.67863
3.38-3.461.90.272307680.90.2140.3482.08264.1
3.46-3.561.90.245310730.9540.1890.3111.90764.7
3.56-3.6620.232311050.9440.1750.2932.19864.6
3.66-3.7820.209311150.9680.1540.2612.20564.7
3.78-3.912.10.201310950.9520.1460.252.59564.7
3.91-4.072.10.171310490.9770.1230.2112.58464.6
4.07-4.262.10.152311180.9820.1090.1882.80264.7
4.26-4.482.10.134311270.9840.0960.1653.15264.6
4.48-4.762.10.126311980.9860.090.1562.88864.7
4.76-5.132.10.121312400.9870.0870.152.55364.8
5.13-5.642.20.118313410.9880.0860.1472.06665.1
5.64-6.462.20.115315800.9880.0850.1441.65765.4
6.46-8.132.20.092316910.9930.0670.1151.68765.5
8.13-502.30.071308870.9910.0540.094.12463.3

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Processing

Software
NameVersionClassification
HKL-2000data collection
HKL-2000data scaling
PHENIXrefinement
PDB_EXTRACT3.15data extraction
HKL-2000data reduction
AUTOMARdata reduction
RefinementResolution: 3.011→49.923 Å / SU ML: 0.29 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 34.49 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2764 2000 0.34 %
Rwork0.2688 585536 -
obs0.2688 587536 60.55 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 100.94 Å2 / Biso mean: 21.8652 Å2 / Biso min: 5.48 Å2
Refinement stepCycle: final / Resolution: 3.011→49.923 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4120 0 22 1 4143
Biso mean--31.7 26.55 -
Num. residues----520
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.008257220
X-RAY DIFFRACTIONf_angle_d1.065351000
X-RAY DIFFRACTIONf_chiral_restr0.08136600
X-RAY DIFFRACTIONf_plane_restr0.00746500
X-RAY DIFFRACTIONf_dihedral_angle_d17.62791860
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
3.0114-3.08670.3937890.366265582664739
3.0867-3.17010.38141120.3616349723508451
3.1701-3.26340.39791390.3491388413898056
3.2634-3.36870.35691410.328420064214761
3.3687-3.4890.32891510.3122439184406964
3.489-3.62870.30641450.2989443304447564
3.6287-3.79380.33291600.2879443154447564
3.7938-3.99370.27231470.2718442354438264
3.9937-4.24380.24921490.2535441274427664
4.2438-4.57130.24551570.2222441134427064
4.5713-5.03090.21531450.2116443944453964
5.0309-5.7580.23551640.218448144497865
5.758-7.25090.21891510.2256454314558265
7.2509-49.93020.20161500.2547434824363262

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