3FQL

Hepatitis C virus polymerase NS5B (CON1 1-570) with HCV-796 inhibitor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.929350 mM NA CITRATE, 26% PEG 4000, 7.5% GLYCEROL, pH 4.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.244.19

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.044α = 90
b = 60.896β = 90
c = 155.231γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 325 mm CCD2006-11-15MSINGLE 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
11.848.1193.76.527.56.4536565027819
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)
11.81.8666.750.71.9133510

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 2GIQ1.8405365647686251093.920.19140.19140.18970.22337RANDOM16.376
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]
-0.320.74-0.42
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.786
r_dihedral_angle_4_deg12.974
r_dihedral_angle_3_deg12.434
r_dihedral_angle_1_deg5.356
r_scangle_it2.279
r_scbond_it1.577
r_angle_refined_deg1.157
r_mcangle_it0.907
r_angle_other_deg0.897
r_mcbond_it0.817
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.786
r_dihedral_angle_4_deg12.974
r_dihedral_angle_3_deg12.434
r_dihedral_angle_1_deg5.356
r_scangle_it2.279
r_scbond_it1.577
r_angle_refined_deg1.157
r_mcangle_it0.907
r_angle_other_deg0.897
r_mcbond_it0.817
r_symmetry_vdw_other0.213
r_nbd_refined0.206
r_nbd_other0.187
r_symmetry_hbond_refined0.18
r_nbtor_refined0.173
r_xyhbond_nbd_refined0.148
r_symmetry_vdw_refined0.139
r_mcbond_other0.114
r_nbtor_other0.082
r_chiral_restr0.065
r_bond_refined_d0.008
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 Atoms4364
Nucleic Acid Atoms
Solvent Atoms369
Heterogen Atoms43

Software

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