2XYF
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 | 58.120, 85.880, 46.170 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.590 - 1.800 |
| R-factor | 0.223 |
| Rwork | 0.223 |
| R-free | 0.25000 |
| 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] | 40.700 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.760 |
| Rmerge | 0.090 | 0.180 |
| Number of reflections | 21982 | |
| <I/σ(I)> | 5.4 | 4.1 |
| Completeness [%] | 94.8 | 80.4 |
| Redundancy | 6.7 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5 | PROTEASE 2 MG/ML PRECIPITANT 0.7 M NACL, 100 MM MES PH 5.5 |
