6E9A
HIV-1 WILD TYPE PROTEASE WITH GRL-034-17A, (3aS, 5R, 6aR)-2-OXOHEXAHYD CYCLOPENTA[D]-5-OXAZOLYL URETHANE WITH A BICYCLIC OXAZOLIDINONE SCAFF 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 | PIXEL |
| Collection date | 2018-07-02 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.372, 86.276, 46.020 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.220 |
| R-factor | 0.1553 |
| Rwork | 0.154 |
| R-free | 0.18830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nu3 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 0.032 |
| Data reduction software | HKL-2000 (716v1) |
| Data scaling software | HKL-2000 (716v1) |
| Phasing software | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.260 |
| High resolution limit [Å] | 1.220 | 1.220 |
| Rmerge | 0.099 | 0.351 |
| Number of reflections | 64157 | 3532 |
| <I/σ(I)> | 16.1 | 2.4 |
| Completeness [%] | 91.6 | 51.2 |
| Redundancy | 5.3 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 298 | 1.00M NACL, 0.1M SODIUM ACETATE PH 4.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K |
