3ZRK
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 CCD |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 151.896, 151.896, 201.119 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.370 |
| R-factor | 0.20062 |
| Rwork | 0.198 |
| R-free | 0.24274 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1gng |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.129 |
| Data reduction software | HKL |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.3.0006) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.410 |
| High resolution limit [Å] | 2.370 | 2.370 |
| Rmerge | 0.070 | 0.450 |
| Number of reflections | 36362 | |
| <I/σ(I)> | 28.2 | 4.3 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 7 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.2M AMMONIUM SULFATE, 0.1M BISTRIS PH6.5, 30% PEG 3350, 10% GLYCEROL |
