3MR6

Human DNA polymerase eta - DNA ternary complex with a CPD 2bp upstream of the active site (TT4)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP62930.1 M MES, 5 mM MgCl2, 6-21% (w/v) PEG 2K-MME, streak/micro seeding, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.0640.26

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 98.044α = 90
b = 98.044β = 90
c = 82.046γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray95CCDMARMOSAIC 225 mm CCD2009-12-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-BM1.0APS22-BM

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.929.8998.90.07814.453.33537334967-312.6
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.91.95980.5343.293.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTunpublished structure1.929.893537034965266498.70.1960.1960.218RANDOM25.7
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-1.66-1.663.32
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d23.9
c_improper_angle_d2.66
c_scangle_it2.63
c_mcangle_it1.94
c_scbond_it1.83
c_angle_deg1.4
c_mcbond_it1.28
c_bond_d0.009
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d23.9
c_improper_angle_d2.66
c_scangle_it2.63
c_mcangle_it1.94
c_scbond_it1.83
c_angle_deg1.4
c_mcbond_it1.28
c_bond_d0.009
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3340
Nucleic Acid Atoms390
Solvent Atoms357
Heterogen Atoms87

Software

Software
Software NamePurpose
SERGUIdata collection
PHASERphasing
CNSrefinement
XDSdata reduction
XSCALEdata scaling