2XYE
HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I911-3 |
| Synchrotron site | MAX II |
| Beamline | I911-3 |
| Temperature [K] | 180 |
| Detector technology | CCD |
| Collection date | 2008-02-13 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.130, 85.860, 46.110 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.070 - 2.000 |
| R-factor | 0.221 |
| Rwork | 0.221 |
| R-free | 0.25700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wl0 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.200 |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.700 | 2.080 |
| High resolution limit [Å] | 2.000 | 1.970 |
| Rmerge | 0.100 | 0.160 |
| Number of reflections | 16091 | |
| <I/σ(I)> | 4.5 | 3.7 |
| Completeness [%] | 97.4 | 86.7 |
| Redundancy | 6.1 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5 | PROTEASE 2MG/ML. PRECIPITANT 0.7M NACL, 100MM MES PH5.5 |
