4F09
Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2
Experimental procedure
| Experimental method | SINGLE |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-03-17 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.440, 69.490, 50.230 |
| Unit cell angles | 90.00, 101.17, 90.00 |
Refinement procedure
| Resolution | 49.280 - 2.400 |
| R-factor | 0.198 |
| Rwork | 0.195 |
| R-free | 0.25400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b7a |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.210 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.230 |
| High resolution limit [Å] | 2.400 | 2.150 |
| Rmerge | 0.095 | 0.280 |
| Number of reflections | 13267 | |
| <I/σ(I)> | 7.9 | |
| Completeness [%] | 83.2 | 33 |
| Redundancy | 3.1 | 1.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 277 | 0.2 M ammonium acetate, 0.1M sodium citrate pH6, 20 % PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
