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- PDB-5lcm: STRUCTURE OF the RAD14 DNA-binding domain IN COMPLEX WITH N2-acet... -

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Basic information

Entry
Database: PDB / ID: 5lcm
TitleSTRUCTURE OF the RAD14 DNA-binding domain IN COMPLEX WITH N2-acetylaminonaphtyl- GUANINE CONTAINING DNA
Components
  • DNA (5'-D(*GP*CP*TP*CP*TP*AP*CP*(AAN)P*TP*CP*AP*TP*CP*A)-3')
  • DNA (5'-D(*GP*TP*GP*AP*TP*GP*AP*CP*GP*TP*AP*GP*AP*G)-3')
  • DNA repair protein RAD14
KeywordsDNA BINDING PROTEIN / Nucleotide excision repair DNA damage recognition
Function / homology
Function and homology information


nucleotide-excision repair involved in interstrand cross-link repair / nucleotide-excision repair factor 1 complex / nucleotide-excision repair, DNA damage recognition / UV-damage excision repair / Dual incision in TC-NER / base-excision repair / damaged DNA binding / zinc ion binding / nucleus
Similarity search - Function
XPA / Zinc finger, XPA-type, conserved site / XPA, C-terminal / XPA, conserved site / XPA protein C-terminus / XPA protein signature 1. / XPA protein signature 2. / XPA domain superfamily / Putative DNA-binding domain superfamily
Similarity search - Domain/homology
DNA / DNA (> 10) / DNA repair protein RAD14
Similarity search - Component
Biological speciesSaccharomyces cerevisiae (brewer's yeast)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 1.9 Å
AuthorsSchneider, S. / Ebert, C. / Simon, N. / Carell, T.
Funding support Germany, 1items
OrganizationGrant numberCountry
German Research Foundation Germany
CitationJournal: Chembiochem / Year: 2017
Title: Structural Insights into the Recognition of N(2) -Aryl- and C8-Aryl DNA Lesions by the Repair Protein XPA/Rad14.
Authors: Ebert, C. / Simon, N. / Schneider, S. / Carell, T.
History
DepositionJun 22, 2016Deposition site: PDBE / Processing site: PDBE
Revision 1.0May 10, 2017Provider: repository / Type: Initial release
Revision 1.1Jun 7, 2017Group: Database references
Revision 1.2Jul 26, 2017Group: Database references / Category: citation
Item: _citation.country / _citation.journal_volume ..._citation.country / _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3Jan 24, 2018Group: Source and taxonomy / Category: entity_src_gen
Item: _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id / _entity_src_gen.pdbx_host_org_scientific_name / _entity_src_gen.pdbx_host_org_strain

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA repair protein RAD14
B: DNA repair protein RAD14
C: DNA (5'-D(*GP*CP*TP*CP*TP*AP*CP*(AAN)P*TP*CP*AP*TP*CP*A)-3')
D: DNA (5'-D(*GP*TP*GP*AP*TP*GP*AP*CP*GP*TP*AP*GP*AP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)37,9256
Polymers37,7954
Non-polymers1312
Water2,018112
1


  • Idetical with deposited unit
  • defined by software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4740 Å2
ΔGint-22 kcal/mol
Surface area17600 Å2
MethodPISA
Unit cell
Length a, b, c (Å)53.041, 53.041, 131.345
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number76
Space group name H-MP41

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Components

#1: Protein DNA repair protein RAD14 /


Mass: 14224.176 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Gene: RAD14, YMR201C, YM8325.02C / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: P28519
#2: DNA chain DNA (5'-D(*GP*CP*TP*CP*TP*AP*CP*(AAN)P*TP*CP*AP*TP*CP*A)-3')


Mass: 4672.143 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Saccharomyces cerevisiae (brewer's yeast)
#3: DNA chain DNA (5'-D(*GP*TP*GP*AP*TP*GP*AP*CP*GP*TP*AP*GP*AP*G)-3')


Mass: 4674.046 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Saccharomyces cerevisiae (brewer's yeast)
#4: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 112 / 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: 2.44 Å3/Da / Density % sol: 49.68 %
Crystal growTemperature: 277 K / Method: vapor diffusion
Details: 0.2M Ammonium nitrate 40% (v/v) 2-methyl-1,3,-propanediol

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.9726 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: May 4, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9726 Å / Relative weight: 1
ReflectionResolution: 1.9→49.2 Å / Num. obs: 28349 / % possible obs: 99 % / Redundancy: 4.5 % / CC1/2: 0.99 / Rmerge(I) obs: 0.148 / Net I/σ(I): 6.2
Reflection shellResolution: 1.9→1.97 Å / Redundancy: 4.5 % / Rmerge(I) obs: 0.8 / Mean I/σ(I) obs: 1.1 / % possible all: 99

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Processing

Software
NameVersionClassification
REFMAC5.8.0151refinement
XDSdata reduction
XDSdata reduction
REFMAC5.8.0151phasing
RefinementResolution: 1.9→49.2 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.927 / SU B: 11.824 / SU ML: 0.177 / Cross valid method: THROUGHOUT / ESU R: 0.212 / ESU R Free: 0.179 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.26868 1370 4.8 %RANDOM
Rwork0.23113 ---
obs0.23296 26983 99.44 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parametersBiso mean: 37.009 Å2
Baniso -1Baniso -2Baniso -3
1--0.13 Å20 Å20 Å2
2---0.13 Å20 Å2
3---0.27 Å2
Refinement stepCycle: 1 / Resolution: 1.9→49.2 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1892 578 2 112 2584
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0180.0163263
X-RAY DIFFRACTIONr_bond_other_d0.0020.022478
X-RAY DIFFRACTIONr_angle_refined_deg2.1841.6664643
X-RAY DIFFRACTIONr_angle_other_deg1.60535788
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.895235
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.27724.404109
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.23715367
X-RAY DIFFRACTIONr_dihedral_angle_4_deg25.0161514
X-RAY DIFFRACTIONr_chiral_restr0.1220.2437
X-RAY DIFFRACTIONr_gen_planes_refined0.0150.022883
X-RAY DIFFRACTIONr_gen_planes_other0.0020.02725
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.9591.641922
X-RAY DIFFRACTIONr_mcbond_other0.9581.641921
X-RAY DIFFRACTIONr_mcangle_it1.3952.4561151
X-RAY DIFFRACTIONr_mcangle_other1.3952.4571152
X-RAY DIFFRACTIONr_scbond_it0.9961.7372341
X-RAY DIFFRACTIONr_scbond_other0.9961.7372340
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other1.6192.5793489
X-RAY DIFFRACTIONr_long_range_B_refined3.75216.9934118
X-RAY DIFFRACTIONr_long_range_B_other3.71616.8294099
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.9→1.949 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.367 110 -
Rwork0.376 1981 -
obs--99.38 %
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)
12.94611.8209-3.15762.6335-3.81879.8801-0.03160.1923-0.2167-0.19440.07370.06970.50670.0756-0.04210.14460.010.00090.0654-0.0210.048848.382949.9577-66.0174
29.0433-1.1213-6.06210.41181.98539.64840.38410.3760.3101-0.0858-0.0043-0.0764-0.4531-0.0517-0.37990.15020.00170.03420.09240.03010.026244.587857.9031-64.7312
311.64370.55141.23942.95861.23341.82280.2820.12980.47690.0418-0.14750.2576-0.1256-0.3549-0.13450.10380.02680.03970.09090.0660.103634.433858.6983-48.9801
410.617-1.1074-7.87933.8517-0.55978.1528-0.1183-0.2064-0.48690.2632-0.06230.10250.4642-0.02670.18070.1522-0.0311-0.03030.09920.03470.038434.688547.9474-47.4871
56.5221-0.63694.16163.91391.527410.15860.1025-0.06660.25170.12790.0722-0.24170.0954-0.0127-0.17470.06230.00310.00570.07170.0150.037347.165656.5955-41.6056
610.61190.84041.55430.7395-0.56254.60460.0760.20660.163-0.1852-0.00290.1724-0.0468-0.3908-0.07310.11060.0437-0.03250.09340.00860.054734.527454.1804-55.5937
74.0596-0.89312.40612.53024.01739.19630.03440.83810.9479-0.6443-0.22890.2458-0.6231-0.61030.19450.12420.0718-0.02240.47320.18010.446122.22459.0533-54.9393
81.27232.8518-0.469711.1345.4939.28950.1105-0.19260.10160.0337-0.41480.4205-0.5372-0.03710.30440.44450.1997-0.03230.56560.02270.648419.315768.3499-43.2098
91.82141.2023-3.87022.117-4.000911.11840.1496-0.12910.08870.1206-0.057-0.18190.01390.4675-0.09260.11260.0259-0.04920.1622-0.00620.079329.602831.1549-1.0469
100.2444-0.58211.26188.1694-6.25118.0765-0.0171-0.0693-0.08490.33210.45830.2236-0.2001-0.5211-0.44120.0948-0.00070.04550.15040.03350.050921.732635.0235-2.4201
112.81740.18871.087410.84120.02382.9446-0.07980.02290.34410.09040.28020.3565-0.1896-0.0759-0.20040.07530.01660.03170.08920.02180.100720.874245.1399-18.1097
1210.6843-1.45881.13559.7382-0.94875.60040.08750.2438-0.0841-0.2664-0.0775-0.2230.02720.2739-0.01010.1273-0.02740.03540.12810.02090.022731.17646.7591-21.8583
1310.28649.25989.715312.576211.816511.40040.12020.0256-0.0975-0.63150.2847-0.5497-0.42440.2088-0.40490.1368-0.00680.08910.10790.00420.061429.932837.7872-17.3788
144.4610.4228-0.06693.99924.156910.49980.1650.2186-0.2929-0.20180.00240.1475-0.0143-0.1735-0.16740.08770.0104-0.00690.06140.00110.059321.803732.6167-27.4637
151.79731.58990.306810.551-0.57623.5139-0.0007-0.23960.39330.31380.12570.0779-0.52220.037-0.1250.1360.01860.04020.1024-0.04960.117225.773648.3524-11.9248
167.3532-1.67328.33792.0883-3.308613.3093-0.2815-0.36390.65890.0368-0.00170.4414-0.125-0.97250.28320.36950.08510.08050.2642-0.06630.470514.163858.9316-17.5635
173.5382-2.18664.68262.567-0.646910.405-0.1713-0.3671-0.24940.1180.32950.3183-0.1297-0.2163-0.15820.09350.01170.03090.15520.02440.218339.758460.995-40.992
1810.82130.3054-1.25641.9509-1.27361.9943-0.7053-0.5627-0.74470.00290.21890.3126-0.0575-0.26380.48640.2394-0.03040.00870.2741-0.0310.467825.534256.2162-29.9346
1911.9993-2.707-0.77794.1994-4.08045.17040.89740.4802-0.5171-0.4514-0.45540.55750.22660.1571-0.4420.37970.0532-0.09020.4029-0.19350.454416.143744.0139-35.2021
201.8417-2.38231.4323.4456-1.01343.13930.21530.23290.1788-0.369-0.2255-0.23470.00640.3750.01020.1753-0.0508-0.00540.15470.02780.218320.491942.2518-29.7276
211.08780.3049-0.67350.0883-0.19030.41880.00810.20590.0958-0.01480.03790.03380.0085-0.1146-0.0460.3260.0181-0.01740.24090.03520.298124.044359.2041-38.2013
227.2498-5.6506-4.56854.74874.82217.8605-0.8636-0.68710.49970.5210.4747-0.1229-0.35110.22930.38890.5175-0.03050.07560.4717-0.11640.445537.584462.9531-30.9333
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A188 - 210
2X-RAY DIFFRACTION2A211 - 225
3X-RAY DIFFRACTION3A226 - 238
4X-RAY DIFFRACTION4A239 - 251
5X-RAY DIFFRACTION5A252 - 266
6X-RAY DIFFRACTION6A267 - 278
7X-RAY DIFFRACTION7A279 - 292
8X-RAY DIFFRACTION8A293 - 302
9X-RAY DIFFRACTION9B188 - 210
10X-RAY DIFFRACTION10B211 - 225
11X-RAY DIFFRACTION11B226 - 238
12X-RAY DIFFRACTION12B239 - 247
13X-RAY DIFFRACTION13B248 - 254
14X-RAY DIFFRACTION14B255 - 266
15X-RAY DIFFRACTION15B267 - 283
16X-RAY DIFFRACTION16B284 - 303
17X-RAY DIFFRACTION17C1 - 4
18X-RAY DIFFRACTION18C5 - 9
19X-RAY DIFFRACTION19C10 - 14
20X-RAY DIFFRACTION20D1 - 6
21X-RAY DIFFRACTION21D7 - 10
22X-RAY DIFFRACTION22D11 - 14

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