2R3T
I50V HIV-1 protease mutant in complex with a carbamoyl decorated pyrrolidine-based inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 113 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-12-07 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 57.159, 85.511, 46.709 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.800 |
| R-factor | 0.1781 |
| Rwork | 0.177 |
| R-free | 0.23280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pwr |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.023 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.073 | 0.491 |
| Number of reflections | 20882 | |
| <I/σ(I)> | 18.8 | 3.1 |
| Completeness [%] | 95.4 | 100 |
| Redundancy | 4.3 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 2.25M NaCl, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
