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- PDB-6kbz: Crystal structure of yedK with ssDNA containing a tetrahydrofuran... -

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Basic information

Entry
Database: PDB / ID: 6kbz
TitleCrystal structure of yedK with ssDNA containing a tetrahydrofuran abasic site
Components
  • 5'-D (*CP*GP*GP*TP* (3DR) P*GP*AP*TP*TP*C)-3'
  • SOS response-associated protein
KeywordsDNA BINDING PROTEIN / DNA repair / abasic site / DNA BINDING PROTEIN-DNA complex
Function / homology
Function and homology information


protein-DNA covalent cross-linking activity / : / Lyases / Hydrolases; Acting on peptide bonds (peptidases) / SOS response / single-stranded DNA binding / peptidase activity / DNA damage response / proteolysis
Similarity search - Function
SOS response associated peptidase-like / hypothetical protein yedk fold / SOS response associated peptidase (SRAP) / SOS response associated peptidase-like / SOS response associated peptidase (SRAP) / Alpha-Beta Complex / Alpha Beta
Similarity search - Domain/homology
DNA / Abasic site processing protein / Abasic site processing protein YedK
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.653 Å
AuthorsWang, N. / Bao, H. / Huang, H.
Funding support China, 3items
OrganizationGrant numberCountry
Ministry of Science and Technology (China)2018YFC1004500 China
National Natural Science Foundation of Chinathe Thousand Young Talents Program China
National Natural Science Foundation of China31800619 China
CitationJournal: Nucleic Acids Res. / Year: 2019
Title: Molecular basis of abasic site sensing in single-stranded DNA by the SRAP domain of E. coli yedK.
Authors: Wang, N. / Bao, H. / Chen, L. / Liu, Y. / Li, Y. / Wu, B. / Huang, H.
History
DepositionJun 26, 2019Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jul 10, 2019Provider: repository / Type: Initial release
Revision 1.1Jan 22, 2020Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Nov 22, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / 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.ptnr1_symmetry / _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.ptnr3_symmetry / _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.ptnr1_symmetry / _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.ptnr2_symmetry / _struct_conn_type.id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
B: SOS response-associated protein
A: 5'-D (*CP*GP*GP*TP* (3DR) P*GP*AP*TP*TP*C)-3'
D: SOS response-associated protein
C: 5'-D (*CP*GP*GP*TP* (3DR) P*GP*AP*TP*TP*C)-3'
F: SOS response-associated protein
E: 5'-D (*CP*GP*GP*TP* (3DR) P*GP*AP*TP*TP*C)-3'
H: SOS response-associated protein
G: 5'-D (*CP*GP*GP*TP* (3DR) P*GP*AP*TP*TP*C)-3'
hetero molecules


Theoretical massNumber of molelcules
Total (without water)114,23212
Polymers114,1358
Non-polymers974
Water19,5641086
1
B: SOS response-associated protein
A: 5'-D (*CP*GP*GP*TP* (3DR) P*GP*AP*TP*TP*C)-3'
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,5824
Polymers28,5342
Non-polymers492
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
D: SOS response-associated protein
C: 5'-D (*CP*GP*GP*TP* (3DR) P*GP*AP*TP*TP*C)-3'


Theoretical massNumber of molelcules
Total (without water)28,5342
Polymers28,5342
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
F: SOS response-associated protein
E: 5'-D (*CP*GP*GP*TP* (3DR) P*GP*AP*TP*TP*C)-3'
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,5583
Polymers28,5342
Non-polymers241
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
H: SOS response-associated protein
G: 5'-D (*CP*GP*GP*TP* (3DR) P*GP*AP*TP*TP*C)-3'
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,5583
Polymers28,5342
Non-polymers241
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)40.530, 111.391, 104.102
Angle α, β, γ (deg.)90.000, 96.140, 90.000
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
SOS response-associated protein / E.coli yedK


Mass: 25606.893 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli)
Gene: yedK, C4J69_22885, ECTO6_01993, EFV06_12905, EFV16_12155, SAMEA3472108_01185, SAMEA3752559_04370
Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)
References: UniProt: A0A2S5ZH06, UniProt: P76318*PLUS, Hydrolases; Acting on peptide bonds (peptidases)
#2: DNA chain
5'-D (*CP*GP*GP*TP* (3DR) P*GP*AP*TP*TP*C)-3' / ssDNA_THF


Mass: 2926.905 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Escherichia coli (E. coli)
#3: Chemical
ChemComp-MG / MAGNESIUM ION


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


Mass: 18.015 Da / Num. of mol.: 1086 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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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: 2.04 Å3/Da / Density % sol: 39.69 %
Crystal growTemperature: 293 K / Method: evaporation
Details: 0.02 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.5, 22% w/v Poly(acrylic acid sodium salt) 5,100

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.979 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Jan 8, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 1.65→40 Å / Num. obs: 108392 / % possible obs: 99 % / Redundancy: 6.1 % / Biso Wilson estimate: 12.97 Å2 / Rmerge(I) obs: 0.084 / Rpim(I) all: 0.036 / Rrim(I) all: 0.092 / Χ2: 0.934 / Net I/σ(I): 5.6 / Num. measured all: 660240
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) allΧ2% possible all
1.65-1.714.80.76107770.460.3710.8490.79798.4
1.71-1.785.50.632107790.6890.2880.6960.84199.1
1.78-1.865.60.494107890.7990.2240.5440.88998.7
1.86-1.966.10.38108590.8960.1640.4150.94699.6
1.96-2.086.10.269108810.9510.1160.2930.9799.6
2.08-2.2460.191108150.9740.0830.2091.00798.7
2.24-2.466.60.14108820.9880.0580.1521.02999.7
2.46-2.826.40.095108230.9930.040.1031.04298.8
2.82-3.5570.052109200.9980.0210.0571.01499.6
3.55-406.80.033108670.9990.0130.0360.75697.8

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Processing

Software
NameVersionClassification
SCALEPACKdata scaling
PHENIX1.12_2829refinement
PDB_EXTRACT3.25data extraction
HKL-3000data reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6KBS
Resolution: 1.653→36.265 Å / SU ML: 0.18 / Cross valid method: THROUGHOUT / σ(F): 1.39 / Phase error: 19.47
RfactorNum. reflection% reflection
Rfree0.1961 5191 5.17 %
Rwork0.1598 --
obs0.1617 100370 91.56 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 90.3 Å2 / Biso mean: 19.7322 Å2 / Biso min: 3.88 Å2
Refinement stepCycle: final / Resolution: 1.653→36.265 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7111 708 4 1086 8909
Biso mean--35.17 29.12 -
Num. residues----931
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0068112
X-RAY DIFFRACTIONf_angle_d0.83111170
X-RAY DIFFRACTIONf_chiral_restr0.051158
X-RAY DIFFRACTIONf_plane_restr0.0051355
X-RAY DIFFRACTIONf_dihedral_angle_d20.4464674
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
1.6527-1.67140.3083640.29571202126635
1.6714-1.69110.3266950.2561667176248
1.6911-1.71170.29221050.25792022212759
1.7117-1.73340.30421170.24152489260672
1.7334-1.75620.28051510.22562889304082
1.7562-1.78030.27121760.22442983315988
1.7803-1.80570.26771750.21243084325991
1.8057-1.83260.23181740.20763317349194
1.8326-1.86130.24881690.19913411358099
1.8613-1.89180.22541720.18943417358999
1.8918-1.92440.21412200.18633428364899
1.9244-1.95940.24451690.17834323601100
1.9594-1.99710.20231800.17534633643100
1.9971-2.03780.23782040.172834563660100
2.0378-2.08220.21121820.170734033585100
2.0822-2.13060.20461850.160134703655100
2.1306-2.18390.20951590.15793365352497
2.1839-2.24290.21591940.15183472366699
2.2429-2.30890.17731810.146134153596100
2.3089-2.38340.18661910.14834923683100
2.3834-2.46860.19311920.150234053597100
2.4686-2.56740.20662040.162334573661100
2.5674-2.68420.20621930.160334503643100
2.6842-2.82570.2061830.16393368355197
2.8257-3.00260.18911850.160234373622100
3.0026-3.23430.20031920.148634733665100
3.2343-3.55950.1672110.13563432364399
3.5595-4.0740.14111800.12363434361498
4.074-5.13050.13452030.11453428363199
5.1305-36.27320.17691850.16143418360397
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)
10.7106-0.10380.05442.6961-0.28671.2523-0.02860.27540.4519-0.22570.04240.1162-0.2686-0.0914-0.00930.2016-0.03080.00550.17130.09490.238320.332222.206619.933
21.2941-0.3435-0.22591.89620.24441.3313-0.0480.17150.4803-0.00050.0477-0.4474-0.22840.16780.00060.141-0.03690.0140.12030.05250.190924.618221.128525.8058
31.9206-0.0465-0.09441.1856-0.02271.79310.0051-0.15240.21690.3095-0.03630.162-0.1739-0.14930.02380.1720.00770.02470.077-0.02250.114911.703616.896936.2129
41.3928-0.6365-0.49511.2290.40611.7662-0.05590.2052-0.03240.0755-0.0550.11380.1192-0.06540.08090.0945-0.03280.01160.1020.00870.068814.60889.103624.6061
52.5571-0.3033-0.42013.60060.64792.5147-0.05120.25670.3241-0.174-0.06790.4695-0.3024-0.39160.12070.13860.042-0.01330.19670.03090.15295.330719.840325.3176
61.7073-0.0450.49961.42960.24321.6-0.04260.2851-0.1035-0.05580.0316-0.01710.1088-0.0040.02490.1085-0.01380.00770.20640.00330.050820.93652.394316.2382
71.15790.67041.44251.8865-0.41373.14390.22210.2195-0.2759-0.0206-0.1830.20780.1547-0.0081-0.01420.1792-0.04250.0190.03010.01140.073117.08140.375634.9336
81.38730.2151-0.12722.80420.36691.24610.01550.12170.3309-0.38180.06340.2059-0.1853-0.0675-0.04810.1322-0.0041-0.0020.11240.01910.110233.56420.8470.5027
91.2865-0.0867-0.44661.3528-0.06171.21850.04180.00740.1670.1214-0.0562-0.1322-0.17770.1265-00.1181-0.0131-0.01060.0967-0.00830.068837.830120.173576.3629
101.47040.4705-0.4631.4396-0.2821.79040.0593-0.22540.0880.348-0.03420.0324-0.26090.0333-0.04130.20810.01120.01490.1061-0.03190.048830.200817.286688.5959
111.75360.6876-0.45661.3017-0.6151.80680.1194-0.14960.1570.30410.00020.253-0.2351-0.2092-0.07580.16230.04010.06770.1039-0.01340.110120.300116.491285.8947
122.5259-1.28430.47671.62410.4381.51670.0177-0.1505-0.26290.17860.04320.32810.3007-0.0964-0.09250.1252-0.02560.00850.07840.01170.079629.4011-0.855271.7759
131.00740.1694-0.30621.31190.03961.5337-0.0218-0.02430.13060.1065-0.02490.1697-0.1363-0.02160.02750.11290.01650.01020.0630.00420.071626.696714.236579.2691
141.6859-0.3762-0.2164.11640.7252.1392-0.0170.0860.23770.1490.0490.4997-0.2194-0.1715-00.08770.02760.03610.11020.02030.114420.742618.316175.588
153.59751.29690.33656.46642.20617.98150.0011-0.03220.1872-0.0062-0.02290.5968-0.2596-0.44950.06770.12070.08890.05530.25020.05850.256812.378621.427678.5253
163.6089-3.0415-1.36175.20121.92542.1852-0.04190.03760.1656-0.1026-0.05820.2698-0.1391-0.27220.07450.1220.0079-0.03490.0995-0.01040.090422.58096.896765.6582
173.19281.16972.17273.29531.87827.8463-0.00270.1364-0.14880.04480.2597-0.37060.26770.4724-0.18670.0870.0398-0.01640.1278-0.00640.059339.9082-0.194970.7555
181.00620.42241.18191.6057-0.25252.51150.0751-0.0284-0.2210.1592-0.01430.18530.05490.0212-0.03990.1846-0.02320.01550.08090.02150.048630.48470.356987.1161
191.06020.556-0.31131.96210.64241.1421-0.02220.0176-0.30920.04040.1006-0.32210.10610.0718-0.05540.02940.0163-0.02340.0643-0.030.158524.3292-20.793944.2012
202.18820.47960.29911.33460.331.11560.0624-0.1311-0.02610.099-0.08850.12590.0055-0.04220.01270.0350.01690.00040.0517-0.00510.056319.6007-11.528751.0413
210.2982-0.51920.39561.80820.45233.48480.1647-0.06740.2171-0.0116-0.16320.1669-0.31070.03020.05980.05140.0519-0.02310.0370.0050.085818.5692-139.6631
222.07280.47420.19252.9694-1.79993.08910.076-0.182-0.37580.0876-0.1106-0.08770.14890.14070.02190.0465-0.00180.00110.12390.01910.114543.3867-17.4455103.3667
231.31870.00870.37510.53950.32831.58510.0699-0.0078-0.51580.04910.0069-0.11210.41580.1599-0.06080.13180.0377-0.00040.12690.01010.221544.9503-20.633298.6299
242.6974-0.1156-0.04626.1357-2.55735.07280.00750.1075-0.6317-0.21130.03770.1030.5346-0.0688-0.030.09950.0085-0.00790.0886-0.03310.186835.1051-25.927896.316
255.38151.58231.46132.43111.59661.59710.00520.23890.0689-0.22720.01320.1421-0.1322-0.054-0.02220.07520.00370.00180.11740.00610.046525.7642-10.142787.6956
262.9073-0.50650.61941.0404-0.23551.03840.0585-0.1033-0.13520.0263-0.0020.13360.0411-0.0958-0.04360.0478-0.01340.0230.09830.020.067822.7829-15.972798.9764
272.42370.961-0.18161.8829-0.63912.96820.0546-0.06530.21740.1126-0.15460.2177-0.4073-0.07040.07640.10320.0227-0.01350.1331-0.02020.059439.35870.281105.5435
281.75220.21910.67031.53220.34091.38780.0098-0.1038-0.05360.1177-0.04270.02610.0722-0.01240.02440.04960.00150.02330.08970.01990.061131.9847-14.3465100.9766
291.46340.75410.52271.82590.29090.71680.1253-0.4173-0.17030.2346-0.09570.17030.103-0.112-0.03460.1056-0.01110.01880.21460.05240.097629.2191-15.5254109.7306
303.2420.80961.81152.96611.25627.18150.0097-0.16880.08530.0513-0.041-0.1617-0.43130.19720.03320.0729-0.01910.01290.12530.00720.057348.5072-0.6931101.2002
311.8970.84131.10151.65960.87681.6447-0.12670.02810.1824-0.19510.07020.0873-0.18160.06890.04210.10320.0175-0.00730.09310.0240.065131.9203-0.691891.8221
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'B' and (resid 2 through 23 )B2 - 23
2X-RAY DIFFRACTION2chain 'B' and (resid 24 through 50 )B24 - 50
3X-RAY DIFFRACTION3chain 'B' and (resid 51 through 100 )B51 - 100
4X-RAY DIFFRACTION4chain 'B' and (resid 101 through 158 )B101 - 158
5X-RAY DIFFRACTION5chain 'B' and (resid 159 through 192 )B159 - 192
6X-RAY DIFFRACTION6chain 'B' and (resid 193 through 227 )B193 - 227
7X-RAY DIFFRACTION7chain 'A' and (resid -1 through 7 )A-1 - 7
8X-RAY DIFFRACTION8chain 'D' and (resid 2 through 23 )D2 - 23
9X-RAY DIFFRACTION9chain 'D' and (resid 24 through 50 )D24 - 50
10X-RAY DIFFRACTION10chain 'D' and (resid 51 through 74 )D51 - 74
11X-RAY DIFFRACTION11chain 'D' and (resid 75 through 100 )D75 - 100
12X-RAY DIFFRACTION12chain 'D' and (resid 101 through 120 )D101 - 120
13X-RAY DIFFRACTION13chain 'D' and (resid 121 through 158 )D121 - 158
14X-RAY DIFFRACTION14chain 'D' and (resid 159 through 181 )D159 - 181
15X-RAY DIFFRACTION15chain 'D' and (resid 182 through 191 )D182 - 191
16X-RAY DIFFRACTION16chain 'D' and (resid 192 through 203 )D192 - 203
17X-RAY DIFFRACTION17chain 'D' and (resid 204 through 224 )D204 - 224
18X-RAY DIFFRACTION18chain 'C' and (resid -1 through 7 )C-1 - 7
19X-RAY DIFFRACTION19chain 'F' and (resid 2 through 74 )F2 - 74
20X-RAY DIFFRACTION20chain 'F' and (resid 75 through 227 )F75 - 227
21X-RAY DIFFRACTION21chain 'E' and (resid -1 through 7 )E-1 - 7
22X-RAY DIFFRACTION22chain 'H' and (resid 2 through 17 )H2 - 17
23X-RAY DIFFRACTION23chain 'H' and (resid 18 through 42 )H18 - 42
24X-RAY DIFFRACTION24chain 'H' and (resid 43 through 60 )H43 - 60
25X-RAY DIFFRACTION25chain 'H' and (resid 61 through 74 )H61 - 74
26X-RAY DIFFRACTION26chain 'H' and (resid 75 through 100 )H75 - 100
27X-RAY DIFFRACTION27chain 'H' and (resid 101 through 120 )H101 - 120
28X-RAY DIFFRACTION28chain 'H' and (resid 121 through 158 )H121 - 158
29X-RAY DIFFRACTION29chain 'H' and (resid 159 through 203 )H159 - 203
30X-RAY DIFFRACTION30chain 'H' and (resid 204 through 225 )H204 - 225
31X-RAY DIFFRACTION31chain 'G' and (resid -1 through 7 )G-1 - 7

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