4J55
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor 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 | 2008-10-08 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.8 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 28.642, 65.967, 93.713 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.310 |
| R-factor | 0.1676 |
| Rwork | 0.168 |
| R-free | 0.22890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2hs2 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.030 |
| 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 | 1.360 |
| High resolution limit [Å] | 1.310 | 1.310 |
| Rmerge | 0.076 | 0.263 |
| Number of reflections | 39582 | |
| <I/σ(I)> | 16.2 | 3 |
| Completeness [%] | 90.8 | 90.8 |
| Redundancy | 5.5 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 298 | 1.2 M lithium chloride, 0.1 M sodium acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
