3NU6
Crystal Structure of HIV-1 Protease Mutant I54M with Antiviral Drug Amprenavir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-07-24 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.120, 85.910, 46.100 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.160 |
| R-factor | 0.1523 |
| Rwork | 0.152 |
| R-free | 0.18790 |
| Structure solution method | AB INITIO |
| Starting model (for MR) | 2f8g |
| RMSD bond length | 0.016 |
| RMSD bond angle | 0.033 |
| 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 | 1.200 |
| High resolution limit [Å] | 1.160 | 1.160 |
| Rmerge | 0.072 | 0.357 |
| <I/σ(I)> | 2 | |
| Completeness [%] | 91.8 | 58.9 |
| Redundancy | 5 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 298 | Crystal was grown by the hanging-drop vapor-diffusion method at room temperature, from a 2.2 mg/ml protein solution at pH 4.6 with 0.1M sodium acetate, 0.67M sodium chloride. The inhibitor was mixed with protease in a ratio 5:1 , VAPOR DIFFUSION, HANGING DROP, temperature 298K |
