3H5S

Hepatitis C virus polymerase NS5B with saccharin inhibitor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.929350 mM Na Citrate pH 4.9, 26% PEG 4000, 7.5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2244.52

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 85.631α = 90
b = 105.803β = 90
c = 125.632γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152009-02-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL7-10.97946SSRLBL7-1

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
125098.20.1958.216.2776687628519.7
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)
22.0788.10.8661.274.66717

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT236.5972364383198.260.204530.202090.24988RANDOM17.195
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]
-0.571.55-0.98
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.389
r_dihedral_angle_3_deg14.076
r_dihedral_angle_4_deg13.764
r_dihedral_angle_1_deg6.037
r_scangle_it2.691
r_scbond_it1.733
r_angle_refined_deg1.31
r_mcangle_it1.226
r_angle_other_deg0.916
r_mcbond_it0.747
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.389
r_dihedral_angle_3_deg14.076
r_dihedral_angle_4_deg13.764
r_dihedral_angle_1_deg6.037
r_scangle_it2.691
r_scbond_it1.733
r_angle_refined_deg1.31
r_mcangle_it1.226
r_angle_other_deg0.916
r_mcbond_it0.747
r_symmetry_vdw_other0.253
r_symmetry_hbond_refined0.207
r_nbd_refined0.206
r_nbd_other0.193
r_xyhbond_nbd_refined0.18
r_nbtor_refined0.178
r_symmetry_vdw_refined0.175
r_mcbond_other0.144
r_nbtor_other0.084
r_chiral_restr0.075
r_bond_refined_d0.012
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8758
Nucleic Acid Atoms
Solvent Atoms770
Heterogen Atoms78

Software

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