Experiment: 4NWK

 4NWK

Crystal structure of hepatis c virus protease (ns3) complexed with bms-605339 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-n-((1r,2s)-1-((cyclopropylsulfonyl)carba moyl)-2-vinylcyclopropyl)-4-((6-methoxy-1-isoquinolinyl)ox y)-l-prolinamide


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
1.8734.29

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 43.197α = 90
b = 103.852β = 90
c = 45.298γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2004-02-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 32-ID1.0APS32-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.6250995.82636812.4

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.6234.142633126144101798.50.1990.1980.213RANDOM13.7809
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]
-0.07-1.011.08
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d21.2
c_scangle_it2.74
c_scbond_it1.98
c_angle_deg1.7
c_mcangle_it1.44
c_improper_angle_d1.34
c_mcbond_it0.98
c_bond_d0.007
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1391
Nucleic Acid Atoms
Solvent Atoms202
Heterogen Atoms98

Software

Software
Software NamePurpose
CNSrefinement
PDB_EXTRACTdata extraction
CNXrefinement