5WAL
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 | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-12-15 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.097, 74.301, 106.444 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.930 - 2.450 |
| R-factor | 0.185 |
| Rwork | 0.182 |
| R-free | 0.24300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nz0 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.930 | 2.535 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Number of reflections | 11094 | 1068 |
| <I/σ(I)> | 10.7 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.4 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 291 | 20-25%(w/v) PEG3350 and 0.2M Mg sulfate, 0.1M MES pH6.5 |
