8BUV
HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor LEDGIN 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-08-08 |
| Detector | DECTRIS EIGER2 X CdTe 9M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.840, 65.160, 69.790 |
| Unit cell angles | 90.00, 99.90, 90.00 |
Refinement procedure
| Resolution | 47.290 - 2.040 |
| R-factor | 0.2169 |
| Rwork | 0.215 |
| R-free | 0.24690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8a1p |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.456 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_4694) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.290 | 2.080 |
| High resolution limit [Å] | 2.040 | 2.040 |
| Rmerge | 0.209 | 3.512 |
| Rpim | 0.063 | 1.263 |
| Number of reflections | 30313 | 1506 |
| <I/σ(I)> | 8 | 0.5 |
| Completeness [%] | 99.5 | 97.73 |
| Redundancy | 12.12 | 8.18 |
| CC(1/2) | 0.994 | 0.367 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 294 | PEG 8000, ethylene glycol, magnesium chloride, calcium chloride, imidazole, MES |
