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 |
