6E7J
HIV-1 wild type protease with GRL-042-17A, 3-phenylhexahydro-2h-cyclopenta[d]oxazol-2-one with a bicyclic oxazolidinone scaffold as the P2 ligand
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 | 2017-10-25 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 59.793, 86.043, 45.875 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.100 - 1.300 |
| R-factor | 0.14971 |
| Rwork | 0.148 |
| R-free | 0.18234 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nu3 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.947 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.350 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.082 | 0.506 |
| Number of reflections | 54309 | 3063 |
| <I/σ(I)> | 19.7 | 2.1 |
| Completeness [%] | 92.1 | 53 |
| Redundancy | 6.7 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 1.4M NACL, 0.1M SODIUM ACETATE PH 5.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K |
