5B18
Crystal Structure of a Darunavir Resistant HIV-1 Protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL38B1 |
| Synchrotron site | SPring-8 |
| Beamline | BL38B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-11-11 |
| Detector | ADSC QUANTUM 4r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 |
| Unit cell lengths | 37.149, 48.699, 54.151 |
| Unit cell angles | 89.90, 73.98, 86.69 |
Refinement procedure
| Resolution | 50.000 - 1.800 |
| R-factor | 0.1951 |
| Rwork | 0.193 |
| R-free | 0.24420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1kj7 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.016 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 3.880 | 1.800 |
| Rmerge | 0.046 | 0.032 | 0.233 |
| Total number of observations | 62603 | ||
| Number of reflections | 32575 | ||
| <I/σ(I)> | 17 | ||
| Completeness [%] | 96.0 | 96.6 | 92.7 |
| Redundancy | 1.9 | 1.9 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4 | 277 | LiCl, Na citrate, PEG 6000, Glycerol, Ethylene glycol |
