5W4W
Identification and Profiling of a Selective and Brain Penetrant Radioligand for In Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors
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 | CCD |
| Collection date | 2009-12-17 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 |
| Unit cell lengths | 48.884, 84.584, 89.042 |
| Unit cell angles | 70.37, 74.27, 86.77 |
Refinement procedure
| Resolution | 20.060 - 1.990 |
| R-factor | 0.181 |
| Rwork | 0.180 |
| R-free | 0.21500 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.980 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 80.790 | 2.090 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Rmerge | 0.077 | 0.393 |
| Number of reflections | 86009 | 12461 |
| <I/σ(I)> | 7.1 | 2 |
| Completeness [%] | 96.4 | 95.5 |
| Redundancy | 2 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 295 |
