4U7Q
Structure of wild-type HIV protease in complex with photosensitive inhibitor PDI-6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-12-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 61 |
| Unit cell lengths | 62.841, 62.841, 80.486 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 10.000 - 1.700 |
| R-factor | 0.2775 |
| Rwork | 0.275 |
| R-free | 0.32620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ndw |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.191 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 10.000 | 1.710 | |
| High resolution limit [Å] | 1.610 | 4.800 | 1.610 |
| Rmerge | 0.040 | 0.023 | 0.635 |
| Rmeas | 0.045 | 0.026 | 0.711 |
| Total number of observations | 116704 | ||
| Number of reflections | 23062 | 888 | 3707 |
| <I/σ(I)> | 20.76 | 56.65 | 2.57 |
| Completeness [%] | 99.7 | 99.6 | 99.8 |
| Redundancy | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4 | 291 | 200mM LiCl, 20% PEG 1000 |
