3M5O

Crystal structure of HCV NS3/4A protease in complex with N-terminal product 5A5B


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5298100mM MES buffer pH 6.5, 4% (w/v) ammonium sulfate, 20-26% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.0740.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 47.272α = 90
b = 58.885β = 99.22
c = 67.058γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2009-03-10SINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-ID-B1.033APS14-ID-B

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
11.65094.70.07417.43.345685
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)
1.61.6699.10.10613.3033.3

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 REPLACEMENTTHROUGHOUT1.65043288229494.360.182140.179820.22625RANDOM23.238
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]
-0.22-0.21-0.560.71
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.942
r_dihedral_angle_4_deg15.499
r_dihedral_angle_3_deg12.744
r_dihedral_angle_1_deg6.023
r_scangle_it2.999
r_scbond_it1.837
r_angle_refined_deg1.26
r_mcangle_it1.066
r_angle_other_deg0.828
r_mcbond_it0.572
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.942
r_dihedral_angle_4_deg15.499
r_dihedral_angle_3_deg12.744
r_dihedral_angle_1_deg6.023
r_scangle_it2.999
r_scbond_it1.837
r_angle_refined_deg1.26
r_mcangle_it1.066
r_angle_other_deg0.828
r_mcbond_it0.572
r_mcbond_other0.159
r_chiral_restr0.078
r_bond_refined_d0.009
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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 Atoms3022
Nucleic Acid Atoms
Solvent Atoms463
Heterogen Atoms7

Software

Software
Software NamePurpose
HKL-2000data reduction
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data scaling