3S85
Discovery of New HIV Protease Inhibitors with Potential for Convenient Dosing and Reduced Side Effects: A-790742 and A-792611.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 210 |
| Spacegroup name | P 1 |
| Unit cell lengths | 59.478, 66.512, 87.595 |
| Unit cell angles | 110.41, 91.49, 93.64 |
Refinement procedure
| Resolution | 50.000 - 2.800 |
| R-factor | 0.23719 |
| Rwork | 0.235 |
| R-free | 0.28515 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.009 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASES |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 2.800 |
| Rmerge | 0.088 |
| Number of reflections | 58085 |
| <I/σ(I)> | 9.2 |
| Completeness [%] | 96.4 |
| Redundancy | 1.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.2 | 297 | 0.3-0.7M Sodium chloride, Na acetate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 297K |
