5F95
Crystal structure of GSK3b in complex with Compound 18: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide
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 | 2011-04-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 80.979, 82.744, 177.609 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.274 - 2.525 |
| R-factor | 0.2036 |
| Rwork | 0.202 |
| R-free | 0.24240 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.190 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 30.300 |
| High resolution limit [Å] | 2.500 |
| Number of reflections | 40511 |
| <I/σ(I)> | 10.4 |
| Completeness [%] | 99.8 |
| Redundancy | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 298 | Crystals grown in the presence of 25% PEG 1500 and 0.1 M MMT pH 4.0 |
