3TOG
HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Monoclinic Crystal form P21)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 5.2R |
Synchrotron site | ELETTRA |
Beamline | 5.2R |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-06-11 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.2 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 51.191, 62.136, 58.751 |
Unit cell angles | 90.00, 98.73, 90.00 |
Refinement procedure
Resolution | 8.490 - 1.240 |
R-factor | 0.24287 |
Rwork | 0.242 |
R-free | 0.26978 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2avv |
RMSD bond length | 0.027 |
RMSD bond angle | 2.263 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 8.490 | 1.310 |
High resolution limit [Å] | 1.240 | 1.240 |
Rmerge | 0.057 | 0.469 |
Number of reflections | 100510 | |
<I/σ(I)> | 10.1 | 1.8 |
Completeness [%] | 98.0 | 96.9 |
Redundancy | 2 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 298 | Ammonium sulfate 40%, DMSO 10%, sodium citrate 0.25M. pH has been increased through ammonia diffusion, VAPOR DIFFUSION, HANGING DROP, temperature 298K |