6OGT
X-ray crystal structure of darunavir-resistant HIV-1 protease (P51) in complex with GRL-001
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 | 2016-07-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 63.071, 63.071, 82.196 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 54.620 - 1.210 |
| R-factor | 0.19265 |
| Rwork | 0.192 |
| R-free | 0.20600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5tyr |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.124 |
| 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] | 54.620 | 1.250 |
| High resolution limit [Å] | 1.210 | 1.210 |
| Number of reflections | 28980 | 28926 |
| <I/σ(I)> | 22.32 | |
| Completeness [%] | 96.3 | |
| Redundancy | 14.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | 0.15 M (NH4)2SO4, 0.1 M HEPES (pH 7.2), 20% (v/v) PEG4000 |
