3SU3

Crystal structure of NS3/4A protease in complex with vaniprevir


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1hanging drop, vapor diffusion6.229520-25% PEG 3350, 0.1M MES (pH 6.5), 4% ammonium sulfate, hanging drop, vapor diffusion, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.2645.52

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.095α = 90
b = 58.461β = 90
c = 60.25γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray1002010-12-07SINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-F0.97872APS21-ID-F

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
11.35095.70.052124.246251
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)
11.31.3585.70.3293.74056

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.333.3846084234495.380.16530.16440.1823RANDOM16.9941
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]
1.24-0.61-0.63
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.68
r_dihedral_angle_4_deg14.529
r_dihedral_angle_3_deg12.866
r_dihedral_angle_1_deg6.139
r_scangle_it2.718
r_scbond_it1.749
r_angle_refined_deg1.445
r_mcangle_it1.129
r_angle_other_deg0.811
r_mcbond_it0.621
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.68
r_dihedral_angle_4_deg14.529
r_dihedral_angle_3_deg12.866
r_dihedral_angle_1_deg6.139
r_scangle_it2.718
r_scbond_it1.749
r_angle_refined_deg1.445
r_mcangle_it1.129
r_angle_other_deg0.811
r_mcbond_it0.621
r_mcbond_other0.171
r_chiral_restr0.079
r_bond_refined_d0.009
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1468
Nucleic Acid Atoms
Solvent Atoms212
Heterogen Atoms64

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction