3EBZ
High Resolution HIV-2 Protease Structure in Complex with Clinical Drug Darunavir
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 | 2006-11-05 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.8 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 105.408, 30.827, 55.768 |
| Unit cell angles | 90.00, 91.41, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.200 |
| R-factor | 0.1359 |
| Rwork | 0.124 |
| R-free | 0.18120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ien |
| RMSD bond length | 0.013 |
| RMSD bond angle | 0.032 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 10.000 | 1.240 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.290 | |
| Number of reflections | 42711 | |
| <I/σ(I)> | 3 | |
| Completeness [%] | 83.0 | 61.3 |
| Redundancy | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.75 | 293 | 0.6-0.7M imidazole, 0.12-0.14M Zn(OAc)2 buffer, 1.25-2M NaCl, pH 5.75, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
