4J5J
Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Amprenavir
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 | 2009-08-13 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.84999 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 28.717, 65.798, 93.560 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 9.910 - 1.800 |
| R-factor | 0.19015 |
| Rwork | 0.187 |
| R-free | 0.24279 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ucb |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.108 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.440 | 1.860 |
| High resolution limit [Å] | 1.800 | 2.270 | 1.800 |
| Rmerge | 0.073 | 0.468 | |
| Number of reflections | 16791 | ||
| <I/σ(I)> | 19.3 | 2.1 | |
| Completeness [%] | 97.6 | 100 | 80 |
| Redundancy | 4.5 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 298 | 1.67 M sodium chloride, 67 mM citrate/phosphate, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |
