3OK9
Crystal structure of wild-type HIV-1 protease with new oxatricyclic designed inhibitor GRL-0519A
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 | 2009-11-18 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.8 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.546, 86.212, 45.635 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.270 |
| R-factor | 0.1452 |
| Rwork | 0.145 |
| R-free | 0.18920 |
| Structure solution method | Phaser |
| Starting model (for MR) | 2qci |
| RMSD bond length | 0.012 |
| RMSD bond angle | 0.033 |
| 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] | 50.000 | 1.320 |
| High resolution limit [Å] | 1.270 | 1.270 |
| Rmerge | 0.067 | 0.334 |
| Number of reflections | 55825 | |
| <I/σ(I)> | 15.8 | 2.1 |
| Completeness [%] | 90.5 | 54.7 |
| Redundancy | 3.8 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.4 | 298 | 1.18 M NaCl, 0.1 M Acetate, pH 4.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
