4PTC
Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-01-16 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97949 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 79.786, 81.894, 177.081 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 74.330 - 2.711 |
R-factor | 0.2167 |
Rwork | 0.213 |
R-free | 0.28120 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.149 |
Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 91.629 |
High resolution limit [Å] | 2.710 |
Number of reflections | 32217 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 4 | 293 | GSK-3 was mixed with a 10-fold molar excess of 3 (1 mM final concentration). Crystals were grown at 20 C by vapor diffusion in the presence of 25% PEG 1500 and 0.1M MMT pH 4.0. Crystals would nucleate within 1-3 days and continued to grow for an addition 5-10 days before harvesting, VAPOR DIFFUSION, temperature 293K |