8CBU
HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT884
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-05 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.847, 63.559, 69.596 |
| Unit cell angles | 90.00, 100.72, 90.00 |
Refinement procedure
| Resolution | 51.920 - 2.440 |
| R-factor | 0.2043 |
| Rwork | 0.202 |
| R-free | 0.25360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.471 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.920 | 2.480 |
| High resolution limit [Å] | 2.440 | 2.440 |
| Rpim | 0.025 | 0.077 |
| Number of reflections | 17040 | 852 |
| <I/σ(I)> | 17.9 | 1.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 12.43 | 11.27 |
| CC(1/2) | 0.999 | 0.992 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 294 | PEG 8000, ethylene glycol, magnesium chloride, calcium chloride, imidazole, MES |
