4KB9
Crystal structure of wild-type HIV-1 protease with novel tricyclic P2-ligands GRL-0739A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-10-31 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.477, 86.300, 46.045 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.290 |
| R-factor | 0.1394 |
| Rwork | 0.139 |
| R-free | 0.17990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nu3 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 0.032 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASES |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.340 |
| High resolution limit [Å] | 1.290 | 1.290 |
| Rmerge | 0.061 | 0.436 |
| Number of reflections | 56283 | |
| <I/σ(I)> | 21.9 | 2 |
| Completeness [%] | 92.6 | 54.7 |
| Redundancy | 6.5 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 1.15 M NaCl + 0.1 M Na acetate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
