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- PDB-8gml: Crystal structure of human DNA polymerase eta incorporating 5F-dU... -

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Basic information

Entry
Database: PDB / ID: 8gml
TitleCrystal structure of human DNA polymerase eta incorporating 5F-dUTP across dG
Components
  • DNA (5'-D(*AP*GP*TP*GP*TP*GP*AP*G)-3')
  • DNA (5'-D(P*TP*GP*CP*TP*CP*AP*CP*AP*CP*T)-3')
  • DNA polymerase eta
KeywordsTRANSFERASE/DNA / DNA damage / DNA replication / translesion synthesis / TRANSFERASE-DNA complex / anti-cancer / 5-FU
Function / homology
Function and homology information


response to UV-C / error-free translesion synthesis / DNA synthesis involved in DNA repair / cellular response to UV-C / pyrimidine dimer repair / error-prone translesion synthesis / regulation of DNA repair / replication fork / Termination of translesion DNA synthesis / response to radiation ...response to UV-C / error-free translesion synthesis / DNA synthesis involved in DNA repair / cellular response to UV-C / pyrimidine dimer repair / error-prone translesion synthesis / regulation of DNA repair / replication fork / Termination of translesion DNA synthesis / response to radiation / Translesion Synthesis by POLH / HDR through Homologous Recombination (HRR) / site of double-strand break / damaged DNA binding / DNA-directed DNA polymerase / DNA-directed DNA polymerase activity / DNA replication / DNA repair / zinc ion binding / nucleoplasm / nucleus / cytosol
Similarity search - Function
Ubiquitin-Binding Zinc Finger / DNApol eta/Rev1, HhH motif / DNA polymerase eta, ubiquitin-binding zinc finger / : / Zinc finger UBZ3-type profile. / DNA polymerase, Y-family, little finger domain / impB/mucB/samB family C-terminal domain / UmuC domain / DNA polymerase, Y-family, little finger domain superfamily / impB/mucB/samB family ...Ubiquitin-Binding Zinc Finger / DNApol eta/Rev1, HhH motif / DNA polymerase eta, ubiquitin-binding zinc finger / : / Zinc finger UBZ3-type profile. / DNA polymerase, Y-family, little finger domain / impB/mucB/samB family C-terminal domain / UmuC domain / DNA polymerase, Y-family, little finger domain superfamily / impB/mucB/samB family / UmuC domain profile. / Reverse transcriptase/Diguanylate cyclase domain / DNA/RNA polymerase superfamily
Similarity search - Domain/homology
Chem-B7P / DNA / DNA (> 10) / DNA polymerase eta
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.567 Å
AuthorsJung, H.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: To Be Published
Title: Crystal structure of human DNA polymerase eta incorporating 5F-dUTP across dA
Authors: Jung, H.
History
DepositionMar 26, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 20, 2023Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA polymerase eta
T: DNA (5'-D(P*TP*GP*CP*TP*CP*AP*CP*AP*CP*T)-3')
P: DNA (5'-D(*AP*GP*TP*GP*TP*GP*AP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)54,9415
Polymers54,4143
Non-polymers5262
Water86548
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3930 Å2
ΔGint-45 kcal/mol
Surface area21760 Å2
MethodPISA
Unit cell
Length a, b, c (Å)98.822, 98.822, 81.184
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number169
Space group name H-MP61
Space group name HallP61
Symmetry operation#1: x,y,z
#2: x-y,x,z+1/6
#3: y,-x+y,z+5/6
#4: -y,x-y,z+1/3
#5: -x+y,-x,z+2/3
#6: -x,-y,z+1/2

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Components

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Protein , 1 types, 1 molecules A

#1: Protein DNA polymerase eta / RAD30 homolog A / Xeroderma pigmentosum variant type protein


Mass: 48325.391 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: POLH, RAD30, RAD30A, XPV / Production host: Escherichia coli (E. coli) / References: UniProt: Q9Y253, DNA-directed DNA polymerase

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DNA chain , 2 types, 2 molecules TP

#2: DNA chain DNA (5'-D(P*TP*GP*CP*TP*CP*AP*CP*AP*CP*T)-3')


Mass: 3582.356 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)
#3: DNA chain DNA (5'-D(*AP*GP*TP*GP*TP*GP*AP*G)-3')


Mass: 2506.665 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)

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Non-polymers , 3 types, 50 molecules

#4: Chemical ChemComp-B7P / 2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate) / 5-FdUTP


Mass: 486.132 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C9H14FN2O14P3 / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Ca / Feature type: SUBJECT OF INVESTIGATION
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 48 / 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: 2.13 Å3/Da / Density % sol: 42.16 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 100 mM MES pH 6.5, 20% PEG2000 MME, 5 mM calcium chloride

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Data collection

DiffractionMean temperature: 120 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-2 / Wavelength: 0.97934 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 10, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97934 Å / Relative weight: 1
ReflectionResolution: 2.567→58.899 Å / Num. obs: 14525 / % possible obs: 100 % / Redundancy: 13.35 % / Biso Wilson estimate: 47.4 Å2 / CC1/2: 0.9931 / Net I/σ(I): 7.2
Reflection shellResolution: 2.567→2.614 Å / Num. unique obs: 771 / CC1/2: 0.4356

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Processing

Software
NameVersionClassification
Cootmodel building
PHENIX1.20.1_4487refinement
XDSdata reduction
Aimlessdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 4O3N

4o3n


Resolution: 2.567→49.41 Å / SU ML: 0.4273 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 31.0988
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2603 679 4.68 %
Rwork0.2008 13822 -
obs0.2036 14501 99.91 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 50.44 Å2
Refinement stepCycle: LAST / Resolution: 2.567→49.41 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3345 367 30 48 3790
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01053842
X-RAY DIFFRACTIONf_angle_d1.17445269
X-RAY DIFFRACTIONf_chiral_restr0.0548591
X-RAY DIFFRACTIONf_plane_restr0.0093614
X-RAY DIFFRACTIONf_dihedral_angle_d17.7412638
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.567-2.770.35131420.28262754X-RAY DIFFRACTION99.9
2.77-3.040.34741520.24982732X-RAY DIFFRACTION99.97
3.04-3.480.25481120.22252757X-RAY DIFFRACTION99.97
3.48-4.390.24081490.17442763X-RAY DIFFRACTION100
4.39-49.410.22491240.17782816X-RAY DIFFRACTION99.73

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