3TKW
Crystal structure of HIV protease model precursor/Darunavir complex
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 | 2010-11-17 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.8 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 59.317, 86.223, 45.951 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.550 |
| R-factor | 0.167 |
| Rwork | 0.164 |
| R-free | 0.23100 |
| 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 | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.750 | 1.580 |
| High resolution limit [Å] | 1.550 | 1.710 | 1.550 |
| Rmerge | 0.063 | 0.317 | 0.449 |
| Number of reflections | 34602 | ||
| <I/σ(I)> | 25.9 | 7.4 | 3.4 |
| Completeness [%] | 99.0 | 99.9 | 92.4 |
| Redundancy | 6.5 | 6.6 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 0.6M Sodium Chloride, 0.1M Sodium Citrate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
