3FQK

Hepatitis C virus polymerase NS5B (BK 1-570) with HCV-796 inhibitor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.929350 mM Na Citrate, 7.5% glycerol, 24% PEG 4000, pH 4.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2545.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.287α = 90
b = 106.2β = 90
c = 125.94γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 325 mm CCD2008-12-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-20.97946SSRLBL9-2

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
12.2509413.410.74.9594105584528.2
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)
2.22.2891.868.91.73.65438

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTpdb entry 2GIQ2.248.915941052687278293.370.212050.212050.209270.26422RANDOM21.969
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]
-0.411.53-1.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.134
r_dihedral_angle_3_deg14.05
r_dihedral_angle_4_deg13.962
r_dihedral_angle_1_deg5.887
r_scangle_it2.072
r_scbond_it1.337
r_angle_refined_deg1.211
r_mcangle_it0.998
r_angle_other_deg0.875
r_mcbond_it0.601
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.134
r_dihedral_angle_3_deg14.05
r_dihedral_angle_4_deg13.962
r_dihedral_angle_1_deg5.887
r_scangle_it2.072
r_scbond_it1.337
r_angle_refined_deg1.211
r_mcangle_it0.998
r_angle_other_deg0.875
r_mcbond_it0.601
r_symmetry_vdw_refined0.249
r_symmetry_vdw_other0.236
r_nbd_refined0.194
r_nbd_other0.188
r_symmetry_hbond_refined0.183
r_nbtor_refined0.174
r_xyhbond_nbd_refined0.17
r_mcbond_other0.099
r_nbtor_other0.084
r_chiral_restr0.065
r_bond_refined_d0.01
r_gen_planes_refined0.004
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 Atoms8766
Nucleic Acid Atoms
Solvent Atoms539
Heterogen Atoms62

Software

Software
Software NamePurpose
Blu-Icedata collection
MOLREPphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling