2PWC
HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 113 |
| Detector technology | CCD |
| Collection date | 2007-03-16 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.97803 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 57.280, 85.780, 46.450 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.780 |
| R-factor | 0.164 |
| Rwork | 0.163 |
| R-free | 0.21050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pqz |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.022 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.810 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.097 | 0.463 |
| Number of reflections | 22211 | |
| <I/σ(I)> | 13.49 | 2.9 |
| Completeness [%] | 98.2 | 99.5 |
| Redundancy | 3.9 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 2.7M NaCl, 0.1M BisTris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
