3VF7
Crystal Structure of HIV-1 Protease Mutant L76V with novel P1'-Ligands GRL-02031
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 | 2009-02-18 |
| Detector | MARMOSAIC 300 mm CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 57.820, 86.242, 46.005 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.300 |
| R-factor | 0.1559 |
| R-free | 0.19490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ien |
| RMSD bond length | 0.012 |
| RMSD bond angle | 0.032 |
| 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 | 1.350 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.094 | 0.411 |
| Number of reflections | 56338 | |
| <I/σ(I)> | 14.3 | 2.1 |
| Completeness [%] | 98.1 | 86.3 |
| Redundancy | 5.8 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 298 | 0.9 - 1.2 M NaCl/NaOAc buffer at pH=4.2-5.4. The ratio for protein/inhibitor is 1:5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
