3OXW
Crystal Structure of HIV-1 I50V, A71V Protease in Complex with the Protease Inhibitor Darunavir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.620, 63.344, 58.648 |
| Unit cell angles | 90.00, 97.33, 90.00 |
Refinement procedure
| Resolution | 31.670 - 1.950 |
| R-factor | 0.17536 |
| Rwork | 0.173 |
| R-free | 0.21841 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tsu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.370 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.020 |
| High resolution limit [Å] | 1.950 | 4.200 | 1.950 |
| Rmerge | 0.088 | 0.052 | 0.370 |
| Number of reflections | 26676 | ||
| <I/σ(I)> | 8.4 | ||
| Completeness [%] | 99.6 | 98.2 | 99.5 |
| Redundancy | 4.4 | 4.3 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 295 | 126mM Phosphate buffer pH 6.2, 63mM Sodium Citrate, 18-33% Ammonium Sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
