8CBT
HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT872
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 | 53.306, 64.470, 70.702 |
| Unit cell angles | 90.00, 101.66, 90.00 |
Refinement procedure
| Resolution | 52.210 - 2.140 |
| R-factor | 0.2096 |
| Rwork | 0.207 |
| R-free | 0.25340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.402 |
| 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] | 64.470 | 2.180 |
| High resolution limit [Å] | 2.140 | 2.140 |
| Rpim | 0.027 | 0.320 |
| Number of reflections | 26052 | 1265 |
| <I/σ(I)> | 13.6 | 0.7 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 36.95 | 27.51 |
| CC(1/2) | 0.998 | 0.931 |
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 |
