2F3K

Substrate envelope and drug resistance: crystal structure of r01 in complex with wild-type hiv-1 protease


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION5.52980.126M Sodium Acetate; 0.063M Sodium citrate, 25-30% Ammonium sulphate, pH 5.5, VAPOR DIFFUSION, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.1141.63

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.873α = 90
b = 58.167β = 90
c = 61.653γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVOsmic Mirrors2004-04-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.5418

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
11.59942.2699.90.02819.25.72481424814
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)
1.5991.6699.80.367

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 1F7A1.59919.532481423503126199.830.164890.163120.19667RANDOM17.07
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]
-0.620.110.52
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.644
r_dihedral_angle_4_deg17.428
r_dihedral_angle_3_deg12.749
r_dihedral_angle_1_deg7.331
r_angle_other_deg3.532
r_scangle_it2.589
r_scbond_it1.76
r_angle_refined_deg1.43
r_mcangle_it1.169
r_mcbond_it0.727
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.644
r_dihedral_angle_4_deg17.428
r_dihedral_angle_3_deg12.749
r_dihedral_angle_1_deg7.331
r_angle_other_deg3.532
r_scangle_it2.589
r_scbond_it1.76
r_angle_refined_deg1.43
r_mcangle_it1.169
r_mcbond_it0.727
r_nbd_other0.233
r_symmetry_hbond_refined0.229
r_symmetry_vdw_other0.227
r_nbd_refined0.196
r_nbtor_refined0.175
r_xyhbond_nbd_refined0.172
r_symmetry_vdw_refined0.144
r_nbtor_other0.111
r_chiral_restr0.085
r_bond_refined_d0.008
r_gen_planes_refined0.006
r_gen_planes_other0.006
r_bond_other_d
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 Atoms1827
Nucleic Acid Atoms
Solvent Atoms211
Heterogen Atoms130

Software

Software
Software NamePurpose
REFMACrefinement
SCALEPACKdata scaling
AMoREphasing