2IEN
Crystal structure analysis of HIV-1 protease with a potent non-peptide inhibitor (UIC-94017)
Replaces: 1S6GExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 90 |
| Detector technology | CCD |
| Collection date | 2002-12-12 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.260, 85.910, 46.051 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.300 |
| R-factor | 0.202 |
| Rwork | 0.173 |
| R-free | 0.20500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fg6 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 0.038 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| 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 | 0.065 | 0.268 |
| Number of reflections | 56890 | |
| <I/σ(I)> | 17.3 | |
| Completeness [%] | 98.6 | 90.2 |
| Redundancy | 8.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 298 | sodium chloride, sodium acetate, DMSO, dioxane, pH 4.80, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
