3ZRL
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 | 153.231, 153.231, 201.729 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.480 |
R-factor | 0.18789 |
Rwork | 0.185 |
R-free | 0.24916 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1gng |
RMSD bond length | 0.010 |
RMSD bond angle | 1.289 |
Refinement software | REFMAC (5.3.0006) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 2.520 |
High resolution limit [Å] | 2.480 | 2.480 |
Rmerge | 0.080 | 0.430 |
Number of reflections | 31542 | |
<I/σ(I)> | 23.4 | 4.92 |
Completeness [%] | 97.4 | 99.2 |
Redundancy | 7.1 | 6.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |