7TO5
HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 1]
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 | 2021-06-05 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.943, 86.138, 46.097 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.340 - 1.130 |
| R-factor | 0.1236 |
| Rwork | 0.123 |
| R-free | 0.14220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nu3 |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.701 |
| Data reduction software | HKL-2000 (719.2) |
| Data scaling software | HKL-2000 (719.2) |
| Phasing software | PHASER (4.064 Datablock id: mmcif_pdbx.dic) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.170 |
| High resolution limit [Å] | 1.130 | 2.430 | 1.130 |
| Rmerge | 0.060 | 0.052 | 0.410 |
| Rmeas | 0.063 | 0.054 | 0.482 |
| Rpim | 0.018 | 0.015 | 0.248 |
| Total number of observations | 712602 | ||
| Number of reflections | 80849 | 9240 | 4530 |
| <I/σ(I)> | 24.5 | ||
| Completeness [%] | 91.6 | 99.9 | 52.1 |
| Redundancy | 8.8 | 12.4 | 3.4 |
| CC(1/2) | 0.997 | 0.868 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 0.5 M NaCl, 0.1M Sodium Acetate, pH 6.0 |
