2CEN
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 | MAX II BEAMLINE I711 |
| Synchrotron site | MAX II |
| Beamline | I711 |
| Temperature [K] | 108 |
| Detector technology | CCD |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.350, 85.750, 46.580 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.700 |
| R-factor | 0.2207 |
| Rwork | 0.221 |
| R-free | 0.24430 |
| 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] | 48.200 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.080 | 0.380 |
| Number of reflections | 26399 | |
| <I/σ(I)> | 18.2 | 2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.5 | 7.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5 | 0.7 M NACL, 50 MM MESHCL, 14 MM BME, PH5.0, pH 5.00 |
