3EKY
Crystal Structure of wild-type HIV protease in complex with the inhibitor, Atazanavir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 200 |
Detector technology | IMAGE PLATE |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.862, 58.099, 61.999 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.410 - 1.800 |
R-factor | 0.17739 |
Rwork | 0.176 |
R-free | 0.20857 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1f7a |
RMSD bond length | 0.008 |
RMSD bond angle | 1.179 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 1.800 |
Rmerge | 0.071 |
Number of reflections | 16904 |
<I/σ(I)> | 8.9 |
Completeness [%] | 95.7 |
Redundancy | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 300 | 126mM Sodium Phosphate pH 6.2; 63mM sodium citrate; 24-29% ammonium sulphate , VAPOR DIFFUSION, HANGING DROP, temperature 300K |