5WEV
Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-10-10 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 107.653, 69.542, 50.629 |
| Unit cell angles | 90.00, 98.93, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.854 |
| R-factor | 0.16716 |
| Rwork | 0.166 |
| R-free | 0.19401 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b7a |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.424 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.010 | 1.920 |
| High resolution limit [Å] | 1.854 | 1.854 |
| Number of reflections | 31177 | 10692 |
| <I/σ(I)> | 19.1 | |
| Completeness [%] | 99.8 | 99.7 |
| Redundancy | 3.6 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 291 | 25-30% w/v PEG 8000 0.2M Ammonium Acetate 0.1M Na Citrate pH 6.0 |
