8FIU
Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold
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 | 2018-07-18 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 6 |
| Unit cell lengths | 156.197, 156.197, 56.224 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 35.180 - 1.560 |
| R-factor | 0.1615 |
| Rwork | 0.161 |
| R-free | 0.19420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.405 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.180 | 1.616 |
| High resolution limit [Å] | 1.560 | 1.561 |
| Rmerge | 0.094 | |
| Rpim | 0.026 | 0.637 |
| Number of reflections | 111350 | 2499 |
| <I/σ(I)> | 13.23 | |
| Completeness [%] | 87.5 | 22.59 |
| Redundancy | 14.1 | 14.5 |
| CC(1/2) | 0.998 | 0.510 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 294 | 100 mM bicine, pH 9.0 and 14% (w/v) PEG3350 |
