3HVO

Structure of the genotype 2B HCV polymerase bound to a NNI


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.130010% PEG4000, 0.1M sodium citrate, 0.2M sodium chloride, 5mM DTT, Protein concentration 6.5mg/ml, pH6.1, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Crystal Properties
Matthews coefficientSolvent content
2.6854.07

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 153.293α = 90
b = 64.648β = 89.73
c = 135.714γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42005-04-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
1220980.09110.53.3889948899422
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)
22.0793.70.5112.23.18472

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 3GSZ219.84885008850044421000.183530.181680.21823RANDOM22.227
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]
-0.740.910.320.41
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.613
r_scangle_it3.072
r_scbond_it1.782
r_angle_refined_deg1.208
r_mcangle_it1.142
r_angle_other_deg0.902
r_mcbond_it0.592
r_symmetry_vdw_other0.256
r_symmetry_hbond_refined0.235
r_nbd_other0.231
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.613
r_scangle_it3.072
r_scbond_it1.782
r_angle_refined_deg1.208
r_mcangle_it1.142
r_angle_other_deg0.902
r_mcbond_it0.592
r_symmetry_vdw_other0.256
r_symmetry_hbond_refined0.235
r_nbd_other0.231
r_nbd_refined0.203
r_symmetry_vdw_refined0.187
r_xyhbond_nbd_refined0.151
r_nbtor_other0.08
r_chiral_restr0.073
r_bond_refined_d0.01
r_gen_planes_refined0.005
r_gen_planes_other0.004
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8749
Nucleic Acid Atoms
Solvent Atoms851
Heterogen Atoms52

Software

Software
Software NamePurpose
ADSCdata collection
AMoREphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling