1RV7

Crystal structures of a Multidrug-Resistant HIV-1 Protease Reveal an Expanded Active Site Cavity


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.7295MES, sodium chloride, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.4449.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.975α = 90
b = 44.975β = 90
c = 103.676γ = 90
Symmetry
Space GroupP 41

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVOsmic Mirrors2003-05-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.5148

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
12.72099.653165316

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)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 REPLACEMENTTHROUGHOUT2.72025316528825397.350.2710.2710.2710.35RANDOM38.813
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]
0.970.97-1.94
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg10.543
r_scangle_it7.959
r_scbond_it5.883
r_angle_refined_deg4.885
r_mcangle_it4.157
r_mcbond_it2.649
r_angle_other_deg1.989
r_symmetry_hbond_refined0.542
r_symmetry_vdw_other0.392
r_symmetry_vdw_refined0.351
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg10.543
r_scangle_it7.959
r_scbond_it5.883
r_angle_refined_deg4.885
r_mcangle_it4.157
r_mcbond_it2.649
r_angle_other_deg1.989
r_symmetry_hbond_refined0.542
r_symmetry_vdw_other0.392
r_symmetry_vdw_refined0.351
r_nbd_refined0.328
r_chiral_restr0.327
r_nbd_other0.319
r_xyhbond_nbd_refined0.297
r_nbtor_other0.153
r_bond_refined_d0.087
r_gen_planes_refined0.025
r_gen_planes_other0.016
r_bond_other_d0.003
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1510
Nucleic Acid Atoms
Solvent Atoms36
Heterogen Atoms46

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata reduction
d*TREKdata scaling