3CFP

Structure of the replicating complex of a POL Alpha family DNA Polymerase, ternary complex 1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52987% PEG350 monomethyl ether, 0.1M NA CACODYLATE, 0.14M CACL2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.6152.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 80.726α = 90
b = 117.281β = 90
c = 126.813γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCD2007-02-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-CAPS24-ID-C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
12.55099.80.0886.6424961
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.52.80.104559961

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.55039995207499.120.200470.19690.26662RANDOM54.811
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]
-0.89-2.213.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.572
r_dihedral_angle_4_deg19.54
r_dihedral_angle_3_deg19.012
r_dihedral_angle_1_deg5.428
r_mcangle_it2.776
r_scangle_it2.557
r_mcbond_it1.731
r_scbond_it1.666
r_angle_refined_deg1.292
r_nbtor_refined0.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.572
r_dihedral_angle_4_deg19.54
r_dihedral_angle_3_deg19.012
r_dihedral_angle_1_deg5.428
r_mcangle_it2.776
r_scangle_it2.557
r_mcbond_it1.731
r_scbond_it1.666
r_angle_refined_deg1.292
r_nbtor_refined0.31
r_metal_ion_refined0.256
r_nbd_refined0.214
r_symmetry_hbond_refined0.196
r_symmetry_vdw_refined0.165
r_xyhbond_nbd_refined0.157
r_chiral_restr0.086
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7343
Nucleic Acid Atoms650
Solvent Atoms299
Heterogen Atoms34

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
CNSphasing