3Q3B
6-Amino-4-(pyrimidin-4-yl)pyridones: Novel Glycogen Synthase Kinase-3 Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 83.453, 85.647, 178.800 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.700 |
Rwork | 0.228 |
R-free | 0.25900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.578 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Refinement software | CNX (2000) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.800 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.105 | |
Number of reflections | 35227 | |
<I/σ(I)> | 1.74 | 2.15 |
Completeness [%] | 99.0 | 95.7 |
Redundancy | 5.2 | 5.25 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |