3TOH
HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Orthorombic Crystal form P212121)
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) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.268, 58.377, 61.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.260 - 1.116 |
R-factor | 0.17822 |
Rwork | 0.177 |
R-free | 0.21139 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2nmz |
RMSD bond length | 0.012 |
RMSD bond angle | 1.486 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.260 | 1.170 |
High resolution limit [Å] | 1.116 | 1.116 |
Rmerge | 0.047 | 0.391 |
Number of reflections | 69731 | |
<I/σ(I)> | 10.5 | 2.9 |
Completeness [%] | 95.7 | 83.7 |
Redundancy | 2.7 | 2.6 |
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 |