3NUJ
Crystal Structure of HIV-1 Protease Mutant I54V with Antiviral Drug Amprenavir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-11-08 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.8 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 57.500, 86.000, 45.950 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.500 |
| R-factor | 0.1494 |
| R-free | 0.19700 |
| Structure solution method | AB INITIO |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.028 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.060 | 0.462 |
| Number of reflections | 37222 | |
| <I/σ(I)> | 2.4 | |
| Completeness [%] | 99.7 | 99.2 |
| Redundancy | 4.2 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.4 | 298 | Crystal was grown by the hanging-drop vapor-diffusion method at room temperature, from a 2.2 mg/ml protein solution at pH 5.4 with 0.13M NaCl, 0.1M NaOAc. The inhibitor was mixed with protease in a ratio 5:1, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
