6OGQ
X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with GRL-003
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 | 2016-11-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 62.823, 62.823, 82.154 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.360 - 1.410 |
| R-factor | 0.20036 |
| Rwork | 0.199 |
| R-free | 0.23452 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5tyr |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.834 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.360 | 1.460 |
| High resolution limit [Å] | 1.410 | 1.410 |
| Number of reflections | 19097 | 1876 |
| <I/σ(I)> | 12.75 | |
| Completeness [%] | 99.9 | |
| Redundancy | 18.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 0.15 M Ammonium sulfate, 0.1 M HEPES (pH 7.0), 25% (w/v) PEG4000 |
