2FXD
X-ray crystal structure of HIV-1 protease IRM mutant complexed with atazanavir (BMS-232632)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 1996-06-19 |
| Detector | BRUKER |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.381, 58.214, 61.278 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.670 - 1.600 |
| R-factor | 0.235 |
| Rwork | 0.235 |
| R-free | 0.24600 |
| Structure solution method | MR |
| Starting model (for MR) | 2fxe |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.200 |
| Data reduction software | HKL-2000 ((SCALEPACK)) |
| Data scaling software | HKL-2000 ((SCALEPACK)) |
| Phasing software | AMoRE |
| Refinement software | CNX (2005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.069 | 0.298 |
| Number of reflections | 25198 | |
| <I/σ(I)> | 17.5 | 2.7 |
| Completeness [%] | 97.5 | 87.5 |
| Redundancy | 3.4 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 293 | 145 mM disodium monohydrogen phosphate, 27 mM sodium citrate monohydrate, 30% saturated ammonium sulfate, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
