4O0J
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-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 | 2013-01-25 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.541 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 72.223, 72.223, 65.227 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 62.550 - 2.050 |
| R-factor | 0.1861 |
| Rwork | 0.184 |
| R-free | 0.23150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.118 |
| 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] | 62.550 | 50.000 | 2.080 |
| High resolution limit [Å] | 2.040 | 5.540 | 2.040 |
| Rmerge | 0.045 | 0.029 | 0.477 |
| Number of reflections | 12776 | ||
| <I/σ(I)> | 25.1 | ||
| Completeness [%] | 98.9 | 96 | 100 |
| Redundancy | 5.2 | 4.9 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277.5 | 10% PEG8000, 0.1 M Na Cacodylate, pH 6.5, 0.1 M Ammonium Sulphate, Vapor Diffusion,hanging drop, temperature 277.5K |
