6MK9
X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-121
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL41XU |
| Synchrotron site | SPring-8 |
| Beamline | BL41XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-07-16 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 61 |
| Unit cell lengths | 62.799, 62.799, 82.806 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.943 - 1.700 |
| R-factor | 0.1682 |
| Rwork | 0.166 |
| R-free | 0.20440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4hla |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.064 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.13_2998)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.080 | 0.570 |
| Number of reflections | 24079 | 1177 |
| <I/σ(I)> | 26.05 | 3.1 |
| Completeness [%] | 99.3 | 98.9 |
| Redundancy | 9.4 | 9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 298 | 0.15 M Ammonium sulfate o.1 M HEPES pH6.8 15% (W/V) PEG 4000 |
