3H59

Hepatitis C virus polymerase NS5B with thiazine inhibitor 2


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
2.2946.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.855α = 90
b = 106.417β = 90
c = 127.195γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102005-11-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.21.0000ALS5.0.2

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
12.15093.70.12412.14.6694356505126.7
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)
2.12.1887.70.6991.823.26073

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 SYNTHESISTHROUGHOUT2.149.0961529325593.30.195350.192680.24571RANDOM19.221
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]
-0.041.78-1.73
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.965
r_dihedral_angle_3_deg14.944
r_dihedral_angle_4_deg13.691
r_dihedral_angle_1_deg5.995
r_scangle_it2.495
r_scbond_it1.629
r_angle_refined_deg1.338
r_mcangle_it1.094
r_angle_other_deg0.956
r_mcbond_it0.681
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.965
r_dihedral_angle_3_deg14.944
r_dihedral_angle_4_deg13.691
r_dihedral_angle_1_deg5.995
r_scangle_it2.495
r_scbond_it1.629
r_angle_refined_deg1.338
r_mcangle_it1.094
r_angle_other_deg0.956
r_mcbond_it0.681
r_symmetry_hbond_refined0.319
r_symmetry_vdw_refined0.258
r_symmetry_vdw_other0.258
r_nbd_refined0.2
r_nbd_other0.188
r_nbtor_refined0.173
r_xyhbond_nbd_refined0.162
r_mcbond_other0.139
r_nbtor_other0.085
r_chiral_restr0.075
r_bond_refined_d0.012
r_gen_planes_refined0.004
r_bond_other_d0.002
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 Atoms8768
Nucleic Acid Atoms
Solvent Atoms738
Heterogen Atoms76

Software

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