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 |