4O5B
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2013-03-31 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.541 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 72.049, 72.049, 66.181 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 62.400 - 2.370 |
| R-factor | 0.1874 |
| Rwork | 0.185 |
| R-free | 0.23300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.871 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.2.1) |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 62.400 | 50.000 | 2.410 |
| High resolution limit [Å] | 2.370 | 6.430 | 2.370 |
| Rmerge | 0.048 | 0.034 | 0.558 |
| Number of reflections | 8414 | ||
| <I/σ(I)> | 24.5 | ||
| Completeness [%] | 99.5 | 93.5 | 100 |
| Redundancy | 5 | 4.7 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 292 | 0.1 M Na Cacodylate, pH 6.5, 1.4 M Na Acetate, Vapor Diffusion,hanging drop, temperature 292K |
