1U8G

Crystal structure of a HIV-1 Protease in complex with peptidomimetic inhibitor KI2-PHE-GLU-GLU-NH2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.650mM MES, 2.4 ammonium sulfate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 255K
Crystal Properties
Matthews coefficientSolvent content
1.8733.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.37α = 90
b = 61.37β = 90
c = 80.52γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
12.253.4599.387408740

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUT2.20153.45832641399.660.211030.211030.208730.25864RANDOM47.864
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]
2.431.222.43-3.65
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.272
r_scangle_it6.841
r_scbond_it3.99
r_angle_other_deg3.795
r_angle_refined_deg2.95
r_mcangle_it2.658
r_mcbond_it1.443
r_symmetry_vdw_other0.319
r_nbd_other0.285
r_xyhbond_nbd_refined0.267
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.272
r_scangle_it6.841
r_scbond_it3.99
r_angle_other_deg3.795
r_angle_refined_deg2.95
r_mcangle_it2.658
r_mcbond_it1.443
r_symmetry_vdw_other0.319
r_nbd_other0.285
r_xyhbond_nbd_refined0.267
r_nbd_refined0.225
r_symmetry_hbond_refined0.202
r_chiral_restr0.195
r_symmetry_vdw_refined0.164
r_nbtor_other0.125
r_bond_refined_d0.017
r_gen_planes_other0.016
r_gen_planes_refined0.013
r_bond_other_d
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1549
Nucleic Acid Atoms
Solvent Atoms17
Heterogen Atoms

Software

Software
Software NamePurpose
XDSdata scaling
XDSdata reduction
EPMRphasing
REFMACrefinement