5T2Z
Crystal Structure of Multi-drug Resistant HIV-1 Protease PR-S17 in Complex with Darunavir
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 | 2015-07-30 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 61 |
| Unit cell lengths | 62.851, 62.851, 82.961 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.990 - 1.500 |
| R-factor | 0.14536 |
| Rwork | 0.142 |
| R-free | 0.19547 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ucb |
| RMSD bond length | 0.031 |
| RMSD bond angle | 2.749 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.057 | 0.409 |
| Number of reflections | 29451 | |
| <I/σ(I)> | 24.8 | 4.2 |
| Completeness [%] | 98.9 | 97.8 |
| Redundancy | 5.7 | 5 |
| CC(1/2) | 0.898 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 35% Tacsimate, pH 7.0 |
