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 |