3GOL

HCV NS5b polymerase in complex with 1,5 benzodiazepine inhibitor (R)-11d


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.752935-8% PEG 6000, 100mM Mg-Salts, pH 6.75, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.9458.12

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 106.048α = 90
b = 106.62β = 90
c = 134.679γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2006-01-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.97630SLSX10SA

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
12.8541.8199.60.16210.54.13620536205
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)
12.852.9599.50.5013.34.23510

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-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.8541.813439434394181199.640.191330.191330.18830.2503RANDOM33.615
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]
3.61-0.56-3.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.591
r_dihedral_angle_3_deg19.038
r_dihedral_angle_4_deg17.803
r_dihedral_angle_1_deg6.608
r_scangle_it6.16
r_scbond_it4.111
r_mcangle_it2.708
r_mcbond_it2.003
r_angle_refined_deg1.341
r_angle_other_deg0.785
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.591
r_dihedral_angle_3_deg19.038
r_dihedral_angle_4_deg17.803
r_dihedral_angle_1_deg6.608
r_scangle_it6.16
r_scbond_it4.111
r_mcangle_it2.708
r_mcbond_it2.003
r_angle_refined_deg1.341
r_angle_other_deg0.785
r_mcbond_other0.372
r_nbd_refined0.22
r_symmetry_vdw_other0.201
r_nbtor_refined0.184
r_nbd_other0.182
r_symmetry_vdw_refined0.167
r_xyhbond_nbd_refined0.162
r_symmetry_hbond_refined0.145
r_nbtor_other0.088
r_metal_ion_refined0.079
r_chiral_restr0.071
r_xyhbond_nbd_other0.021
r_bond_refined_d0.011
r_gen_planes_refined0.004
r_gen_planes_other0.003
r_bond_other_d0.001
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 Atoms8695
Nucleic Acid Atoms
Solvent Atoms112
Heterogen Atoms62

Software

Software
Software NamePurpose
XDSdata scaling
REFMACrefinement
XDSdata reduction
XSCALEdata scaling