3S54
HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug darunavir in space group P21212
Experimental 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 | 2007-03-21 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.595, 86.161, 46.204 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.420 |
| R-factor | 0.1536 |
| Rwork | 0.154 |
| R-free | 0.20820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ien |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.030 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.470 |
| High resolution limit [Å] | 1.420 | 1.420 |
| Rmerge | 0.084 | 0.336 |
| Number of reflections | 45155 | |
| <I/σ(I)> | 16.2 | 3 |
| Completeness [%] | 90.7 | 49.6 |
| Redundancy | 5.7 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 298 | 2M NaCl,0.1M Sodium Acetate pH4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
