4O55
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 | 2013-03-29 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.541 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 71.730, 71.730, 65.943 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 62.120 - 2.240 |
R-factor | 0.1784 |
Rwork | 0.175 |
R-free | 0.25880 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.809 |
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] | 62.120 | 50.000 | 2.240 |
High resolution limit [Å] | 2.200 | 5.970 | 2.200 |
Rmerge | 0.042 | 0.023 | 0.584 |
Number of reflections | 10287 | ||
<I/σ(I)> | 18.6 | ||
Completeness [%] | 99.7 | 95.5 | 100 |
Redundancy | 4.7 | 4.4 | 4.7 |
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 |