6DV0
HIV-1 wild type protease with GRL-02815A, a thiochroman heterocycle with (S)-Boc-amine functionality 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 | 2016-10-23 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.719, 86.109, 46.193 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.200 |
| Rwork | 0.150 |
| R-free | 0.18570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nu3 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 0.032 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | SHELXL (2014) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.240 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.085 | 0.370 |
| Number of reflections | 67382 | 3797 |
| <I/σ(I)> | 20.1 | 3.4 |
| Completeness [%] | 91.1 | 52.1 |
| Redundancy | 6.9 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 298 | 0.90M NaCl, 0.1M Sodium Cacodylate pH 6.4 |
