6MKL
X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-142
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 | 63.284, 63.284, 82.072 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.848 - 1.700 |
| R-factor | 0.1686 |
| Rwork | 0.168 |
| R-free | 0.18830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4hla |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.288 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.070 | 0.560 |
| Number of reflections | 40129 | 2843 |
| <I/σ(I)> | 22.28 | 2.3 |
| Completeness [%] | 98.3 | 97 |
| Redundancy | 5.1 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 298 | 0.15 M Ammonium sulfate 0.1 M HEPES (pH 6.8) 15% (w/v) PEG 4000 |
