4R0E

Crystal Structure of the Poliovirus RNA-Dependent RNA Polymerase Low-Fidelity Mutant 3Dpol H273R


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION7293Mixed equal volumes of protein 10mg/ml in buffer (5mM Tris pH 7.5, 200mM NaCl, 0.1mM EDTA, 2mM DTT) and reservoir solution (2M Na Acetate, 0.1 M Na Cacodylate pH 6.8) prior to vapor diffusion, VAPOR DIFFUSION, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
4.9775.25

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 126.44α = 90
b = 126.44β = 90
c = 113.246γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU2006-02-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.9APS19-ID

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
132099.80.0675.71948919450
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)
133.1199.90.3135.6

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1RA6319.871954019449105699.170.187630.186070.21767RANDOM52.452
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]
-0.34-0.17-0.341.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg22.977
r_dihedral_angle_3_deg7.778
r_dihedral_angle_4_deg7.685
r_scangle_it5.184
r_scbond_it3.518
r_mcangle_it2.958
r_mcbond_it1.633
r_angle_refined_deg1.467
r_dihedral_angle_1_deg1.415
r_symmetry_hbond_refined0.894
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg22.977
r_dihedral_angle_3_deg7.778
r_dihedral_angle_4_deg7.685
r_scangle_it5.184
r_scbond_it3.518
r_mcangle_it2.958
r_mcbond_it1.633
r_angle_refined_deg1.467
r_dihedral_angle_1_deg1.415
r_symmetry_hbond_refined0.894
r_nbtor_refined0.314
r_symmetry_vdw_refined0.226
r_nbd_refined0.22
r_xyhbond_nbd_refined0.118
r_chiral_restr0.112
r_bond_refined_d0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_refined
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3696
Nucleic Acid Atoms
Solvent Atoms26
Heterogen Atoms

Software

Software
Software NamePurpose
HKL-2000data collection
PHASERphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling