4PTE
Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2010-12-09 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 81.642, 83.514, 178.238 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.177 - 2.033 |
R-factor | 0.1704 |
Rwork | 0.169 |
R-free | 0.19470 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.959 |
Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 95.120 |
High resolution limit [Å] | 2.030 |
Number of reflections | 79215 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 293 | GSK-3 was mixed with a 10-fold molar excess of 18 (1 mM final concentration). Crystals grown at 20 C by vapor diffusion in the presence of 20% PEG 3350, 0.20M sodium malonate and 0.1M bis-tris pH 6.5. Crystals would nucleate within 1-3 days and continued to grow for an addition 5-10 days before harvesting, VAPOR DIFFUSION, temperature 293K |