2GDO
4-(Aminoalkylamino)-3-Benzimidazole-Quinolinones As Potent CHK1 Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 113 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.704, 65.337, 57.517 |
| Unit cell angles | 90.00, 93.95, 90.00 |
Refinement procedure
| Resolution | 20.000 - 3.000 |
| R-factor | 0.206 |
| Rwork | 0.203 |
| R-free | 0.25900 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.800 |
| Data reduction software | CrystalClear ((MSC/RIGAKU)) |
| Data scaling software | SCALEPACK |
| Phasing software | CNX |
| Refinement software | CNX (2005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 3.190 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Number of reflections | 6648 | |
| Completeness [%] | 99.3 | 99.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 100 mM cacodylic acid, pH 6.8, 100 mM NH4(SO4), 15% polyethylene glycol (PEG) 8000, 2% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 113K |
