3ZRM
Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 153.080, 153.080, 200.873 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.490 |
| R-factor | 0.19028 |
| Rwork | 0.188 |
| R-free | 0.24658 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1gng |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.203 |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.3.0006) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.530 |
| High resolution limit [Å] | 2.490 | 2.490 |
| Rmerge | 0.100 | 0.490 |
| Number of reflections | 31863 | |
| <I/σ(I)> | 24.2 | 5.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.4 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
