3TLH

STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITHAN EFFICIENT INHIBITOR OF FIV PR


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.4SAMPLE: 3.0MG/ML HIVPR IN 25MM NAACETATE WITH 1MM EDTA AND 10MM DTT AT PH 5.5. WELL SOLUTION: 1.3M AMMONIUM SULFATE IN SODIUM ACETATE BUFFER AT PH 5.3 MIXING SAMPLE AND WELL SOLLUTION 1:1, pH 5.4
Crystal Properties
Matthews coefficientSolvent content
2.244.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.202α = 90
b = 63.202β = 90
c = 83.464γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293IMAGE PLATEMAR scanner 345 mm plateMIRRORS1998-02-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200

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
11.92098.40.10610.56.18126
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.91.9396.20.4192.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT210688775597.90.1950.18810.2809RANDOM
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]
Coordinate Error
Structure Solution MethodRefinement High ResolutionRefinement Low Resolution
1819.5
RMS Deviations
KeyRefinement Restraint Deviation
s_similar_adp_cmpnt0.095
s_non_zero_chiral_vol0.039
s_zero_chiral_vol0.026
s_from_restr_planes0.025
s_angle_d0.024
s_anti_bump_dis_restr0.023
s_bond_d0.006
s_similar_dist
s_rigid_bond_adp_cmpnt
s_approx_iso_adps
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms752
Nucleic Acid Atoms
Solvent Atoms33
Heterogen Atoms33

Software

Software
Software NamePurpose
X-PLORmodel building
SHELXLrefinement
SHELXL-97refinement
DENZOdata reduction
SCALEPACKdata scaling
X-PLORphasing