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 |