5T31
Exploiting an Asp-Glu switch in Glycogen Synthase Kinase 3 to design paralog selective inhibitors for use in acute myeloid leukemia
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 90 |
| Detector technology | CCD |
| Collection date | 2016-02-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97875 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 107.957, 84.223, 117.218 |
| Unit cell angles | 90.00, 94.69, 90.00 |
Refinement procedure
| Resolution | 47.410 - 2.850 |
| R-factor | 0.19962 |
| Rwork | 0.196 |
| R-free | 0.26797 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4pte |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.709 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.950 |
| High resolution limit [Å] | 2.850 | 2.850 |
| Rmerge | 0.660 | |
| Number of reflections | 24568 | |
| <I/σ(I)> | 13.3 | 1.8 |
| Completeness [%] | 99.0 | |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 20% PEG MME 5,000 and 0.1 M Bis-Tris pH 6.5 |
