3H5U

Hepatitis C virus polymerase NS5B with saccharin inhibitor 1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.929350 mM Na Citrate pH 4.9, 24% PEG 3350, 7.5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2244.64

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.019α = 90
b = 105.664β = 90
c = 125.509γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152005-01-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.21.000ALS5.0.2

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
11.955083.20.1189.654.1838886960319.9
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)
1.952.0244.60.5811.162.33660

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 SYNTHESISTHROUGHOUT1.9548.6866053347683.020.209140.206440.25935RANDOM20.756
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]
0.260.62-0.88
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.028
r_dihedral_angle_4_deg15.22
r_dihedral_angle_3_deg14.64
r_dihedral_angle_1_deg5.918
r_scangle_it2.759
r_scbond_it1.754
r_angle_refined_deg1.333
r_mcangle_it1.204
r_angle_other_deg0.897
r_mcbond_it0.714
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.028
r_dihedral_angle_4_deg15.22
r_dihedral_angle_3_deg14.64
r_dihedral_angle_1_deg5.918
r_scangle_it2.759
r_scbond_it1.754
r_angle_refined_deg1.333
r_mcangle_it1.204
r_angle_other_deg0.897
r_mcbond_it0.714
r_symmetry_vdw_other0.248
r_nbd_refined0.213
r_symmetry_hbond_refined0.201
r_symmetry_vdw_refined0.198
r_nbd_other0.193
r_nbtor_refined0.181
r_xyhbond_nbd_refined0.15
r_mcbond_other0.139
r_nbtor_other0.086
r_chiral_restr0.075
r_bond_refined_d0.012
r_gen_planes_refined0.005
r_gen_planes_other0.002
r_bond_other_d0.001
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 Atoms8775
Nucleic Acid Atoms
Solvent Atoms536
Heterogen Atoms72

Software

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