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- PDB-7jk1: Human PrimPol inserting correct dCTP opposite the 8-oxoguanine lesion -

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Basic information

Entry
Database: PDB / ID: 7jk1
TitleHuman PrimPol inserting correct dCTP opposite the 8-oxoguanine lesion
Components
  • DNA (5'-D(*GP*GP*TP*GP*TP*GP*GP*TP*AP*GP*CP*G)-3')
  • DNA (5'-D(P*AP*(8OG)P*CP*GP*CP*TP*AP*CP*CP*AP*CP*AP*CP*CP*CP*C)-3')
  • DNA-directed primase/polymerase protein
KeywordsTRANSFERASE/DNA / Translesion / DNA synthesis / DNA Replication / DNA damage / TRANSFERASE / TRANSFERASE-DNA complex
Function / homology
Function and homology information


DNA primase AEP / R-loop processing / mitochondrial DNA replication / DNA replication, synthesis of primer / mitochondrial DNA repair / replication fork processing / error-prone translesion synthesis / translesion synthesis / response to UV / DNA-directed RNA polymerase complex ...DNA primase AEP / R-loop processing / mitochondrial DNA replication / DNA replication, synthesis of primer / mitochondrial DNA repair / replication fork processing / error-prone translesion synthesis / translesion synthesis / response to UV / DNA-directed RNA polymerase complex / replication fork / DNA-directed RNA polymerase activity / manganese ion binding / DNA-directed DNA polymerase / DNA-directed DNA polymerase activity / mitochondrial matrix / chromatin binding / mitochondrion / zinc ion binding / nucleus
Similarity search - Function
DNA-directed primase/polymerase protein / Herpesviridae UL52/UL70 DNA primase / DNA primase, small subunit / DNA primase small subunit
Similarity search - Domain/homology
2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE / DI(HYDROXYETHYL)ETHER / DNA / DNA (> 10) / DNA-directed primase/polymerase protein
Similarity search - Component
Biological speciesHomo sapiens (human)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.62 Å
AuthorsRechkoblit, O. / Aggarwal, A.K.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)R35-GM131780 United States
CitationJournal: Nat Commun / Year: 2021
Title: Structural basis of DNA synthesis opposite 8-oxoguanine by human PrimPol primase-polymerase.
Authors: Rechkoblit, O. / Johnson, R.E. / Gupta, Y.K. / Prakash, L. / Prakash, S. / Aggarwal, A.K.
History
DepositionJul 27, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 30, 2021Provider: repository / Type: Initial release
Revision 1.1Jul 14, 2021Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2Oct 18, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA-directed primase/polymerase protein
B: DNA-directed primase/polymerase protein
C: DNA (5'-D(P*AP*(8OG)P*CP*GP*CP*TP*AP*CP*CP*AP*CP*AP*CP*CP*CP*C)-3')
D: DNA (5'-D(*GP*GP*TP*GP*TP*GP*GP*TP*AP*GP*CP*G)-3')
F: DNA (5'-D(*GP*GP*TP*GP*TP*GP*GP*TP*AP*GP*CP*G)-3')
G: DNA (5'-D(P*AP*(8OG)P*CP*GP*CP*TP*AP*CP*CP*AP*CP*AP*CP*CP*CP*C)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)101,17914
Polymers99,7826
Non-polymers1,3978
Water1,65792
1
A: DNA-directed primase/polymerase protein
C: DNA (5'-D(P*AP*(8OG)P*CP*GP*CP*TP*AP*CP*CP*AP*CP*AP*CP*CP*CP*C)-3')
D: DNA (5'-D(*GP*GP*TP*GP*TP*GP*GP*TP*AP*GP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)50,6898
Polymers49,8913
Non-polymers7985
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: DNA-directed primase/polymerase protein
F: DNA (5'-D(*GP*GP*TP*GP*TP*GP*GP*TP*AP*GP*CP*G)-3')
G: DNA (5'-D(P*AP*(8OG)P*CP*GP*CP*TP*AP*CP*CP*AP*CP*AP*CP*CP*CP*C)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)50,4916
Polymers49,8913
Non-polymers5993
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)52.558, 65.732, 75.179
Angle α, β, γ (deg.)69.660, 82.830, 88.540
Int Tables number1
Space group name H-MP1

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein DNA-directed primase/polymerase protein / hPrimpol1 / Coiled-coil domain-containing protein 111


Mass: 41038.488 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: PRIMPOL, CCDC111 / Production host: Saccharomyces cerevisiae (brewer's yeast)
References: UniProt: Q96LW4, Transferases; Transferring phosphorus-containing groups; Nucleotidyltransferases

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DNA chain , 2 types, 4 molecules CGDF

#2: DNA chain DNA (5'-D(P*AP*(8OG)P*CP*GP*CP*TP*AP*CP*CP*AP*CP*AP*CP*CP*CP*C)-3')


Mass: 5078.291 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: DNA chain DNA (5'-D(*GP*GP*TP*GP*TP*GP*GP*TP*AP*GP*CP*G)-3')


Mass: 3774.450 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 5 types, 100 molecules

#4: Chemical ChemComp-DCP / 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE


Mass: 467.157 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C9H16N3O13P3
#5: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Ca
#6: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#7: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C4H10O3
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 92 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.42 Å3/Da / Density % sol: 49.2 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 / Details: 225-250 mM CaCl2 16-19% PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.97918 Å
DetectorType: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Aug 16, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 2.62→69.95 Å / Num. obs: 27758 / % possible obs: 98.7 % / Redundancy: 2.1 % / CC1/2: 0.988 / Rmerge(I) obs: 0.112 / Net I/σ(I): 6.1
Reflection shellResolution: 2.62→2.74 Å / Rmerge(I) obs: 1.189 / Num. unique obs: 3360 / CC1/2: 0.375 / % possible all: 98

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Processing

Software
NameVersionClassification
PHENIX1.11.1_2575refinement
PDB_EXTRACT3.25data extraction
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5L2X

5l2x


Resolution: 2.62→39.877 Å / SU ML: 0.45 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 35.35 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2858 1364 4.95 %
Rwork0.2393 26202 -
obs0.2416 27566 98.03 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 213.3 Å2 / Biso mean: 69.95 Å2 / Biso min: 26.24 Å2
Refinement stepCycle: final / Resolution: 2.62→39.877 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4122 1142 141 92 5497
Biso mean--59.86 54.19 -
Num. residues----577
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0115589
X-RAY DIFFRACTIONf_angle_d0.6817796
X-RAY DIFFRACTIONf_chiral_restr0.039866
X-RAY DIFFRACTIONf_plane_restr0.003794
X-RAY DIFFRACTIONf_dihedral_angle_d18.823082
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
2.6202-2.71380.38511280.3698248994
2.7138-2.82250.41551110.341262797
2.8225-2.95090.3651510.3254263798
2.9509-3.10640.35341280.3142262798
3.1064-3.30090.33531230.2768265898
3.3009-3.55570.32551270.2549259698
3.5557-3.91320.28991410.2272264599
3.9132-4.47880.24031550.2024263499
4.4788-5.64030.25481430.1907264099
5.6403-39.50.2351570.2052264999

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