3NWX

X-ray structure of ester chemical analogue [O-Ile50,O-Ile50']HIV-1 protease complexed with KVS-1 inhibitor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP62930.1 M Citrate, 0.2 M Sodium Phosphate, 30 % (w/v) Ammonium Sulfate, 10% (v/v) DMSO, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1342.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.825α = 90
b = 56.796β = 90
c = 62.174γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC QUANTUM 3152007-07-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-BM-C0.90020APS14-BM-C

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
11.95098.40.10716.95.51507314832144.7144.7
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.91.9799.9

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 REPLACEMENTTHROUGHOUT1.9201400474598.110.205470.20260.25696RANDOM29.316
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]
1.34-0.17-1.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.566
r_dihedral_angle_4_deg21.158
r_dihedral_angle_3_deg14.78
r_dihedral_angle_1_deg6.499
r_scangle_it3.472
r_scbond_it2.252
r_angle_refined_deg1.659
r_mcangle_it1.597
r_mcbond_it1.002
r_angle_other_deg0.901
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.566
r_dihedral_angle_4_deg21.158
r_dihedral_angle_3_deg14.78
r_dihedral_angle_1_deg6.499
r_scangle_it3.472
r_scbond_it2.252
r_angle_refined_deg1.659
r_mcangle_it1.597
r_mcbond_it1.002
r_angle_other_deg0.901
r_mcbond_other0.277
r_symmetry_vdw_other0.225
r_nbd_other0.203
r_nbd_refined0.193
r_nbtor_refined0.174
r_symmetry_vdw_refined0.174
r_xyhbond_nbd_refined0.147
r_symmetry_hbond_refined0.132
r_chiral_restr0.101
r_nbtor_other0.089
r_bond_refined_d0.017
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1518
Nucleic Acid Atoms
Solvent Atoms104
Heterogen Atoms81

Software

Software
Software NamePurpose
ADSCdata collection
MOLREPphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling