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 |