3CYW
Effect of Flap Mutations on Structure of HIV-1 Protease and Inhibition by Saquinavir and Darunavir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2006-02-16 |
| Detector | MARMOSAIC 300 mm CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.160, 86.250, 45.920 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.400 |
| R-factor | 0.1688 |
| Rwork | 0.160 |
| R-free | 0.23420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1daz |
| RMSD bond length | 0.011 |
| RMSD bond angle | 0.029 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.450 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.094 | 0.203 |
| Number of reflections | 33211 | |
| <I/σ(I)> | 13.2 | 2 |
| Completeness [%] | 82.1 | 55.8 |
| Redundancy | 3.5 | 1.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 295 | CITRATE/PHOSPHATE BUFFER, KCl, 1.3M, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
