3DJK
Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-0255A
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 | 2005-11-20 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.8 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 57.956, 86.411, 46.029 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.000 |
| R-factor | 0.1475 |
| R-free | 0.17530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qci |
| RMSD bond length | 0.017 |
| RMSD bond angle | 0.034 |
| 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 | 1.040 |
| High resolution limit [Å] | 1.000 | 1.000 |
| Rmerge | 0.080 | 0.411 |
| Number of reflections | 110362 | |
| <I/σ(I)> | 16.5 | 2.6 |
| Completeness [%] | 88.4 | 52.6 |
| Redundancy | 4.1 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 4.2 | 298 | Crystal was grown by the hanging-drop vapor-diffusion method at r temperature, from a 2.0mg/ml protein solution at pH4.2 with 0.1M sodium acetate, 1.2M sodium chloride, 10% DMSO. The inhibitor was mixed with protease in a ratio 15:1, EVAPORATION, temperature 298K |
