2CEM
P1' Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-3 |
| Synchrotron site | ESRF |
| Beamline | ID14-3 |
| Temperature [K] | 108 |
| Detector technology | CCD |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.490, 85.830, 46.590 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.800 |
| R-factor | 0.2523 |
| Rwork | 0.252 |
| R-free | 0.27480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ebw |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.379 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 1.920 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.050 | 0.130 |
| Number of reflections | 20615 | |
| <I/σ(I)> | 7.6 | 2.7 |
| Completeness [%] | 96.0 | 96 |
| Redundancy | 3.5 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5 | 0.7 M NACL, 50 MM MESHCL, 14 MM BME, PH 5.0 |
