2GIR

Hepatitis C virus RNA-dependent RNA polymerase NS5B with NNI-1 inhibitor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.929350mM Na Citrate pH 4.9, 26% PEG 4000, 7.5% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2445.21

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 85.151α = 90
b = 105.751β = 90
c = 126.197γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152005-09-04MSINGLE 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 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
11.95099.10.0888.449031389694
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)
11.91.931000.7151.6744477

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.950903138500345330.2010.1990.238RANDOM30.7
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.711
r_dihedral_angle_4_deg15.45
r_dihedral_angle_3_deg13.977
r_dihedral_angle_1_deg5.545
r_scangle_it2.557
r_scbond_it1.81
r_angle_refined_deg1.288
r_mcangle_it1.008
r_mcbond_it0.872
r_angle_other_deg0.765
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.711
r_dihedral_angle_4_deg15.45
r_dihedral_angle_3_deg13.977
r_dihedral_angle_1_deg5.545
r_scangle_it2.557
r_scbond_it1.81
r_angle_refined_deg1.288
r_mcangle_it1.008
r_mcbond_it0.872
r_angle_other_deg0.765
r_nbd_refined0.211
r_symmetry_vdw_other0.2
r_symmetry_vdw_refined0.188
r_nbd_other0.178
r_nbtor_refined0.178
r_symmetry_hbond_refined0.174
r_mcbond_other0.15
r_xyhbond_nbd_refined0.143
r_nbtor_other0.083
r_chiral_restr0.071
r_bond_refined_d0.01
r_gen_planes_refined0.004
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 Atoms8680
Nucleic Acid Atoms
Solvent Atoms566
Heterogen Atoms54

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
Blu-Icedata collection