5TQ8
Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin
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 | PIXEL |
| Collection date | 2010-12-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 |
| Unit cell lengths | 36.740, 44.980, 52.350 |
| Unit cell angles | 104.91, 109.59, 94.10 |
Refinement procedure
| Resolution | 22.690 - 1.590 |
| R-factor | 0.1668 |
| Rwork | 0.166 |
| R-free | 0.19230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3tjc |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.9.6) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 43.000 |
| High resolution limit [Å] | 1.590 |
| Rmerge | 0.080 |
| Number of reflections | 38072 |
| <I/σ(I)> | 8.2 |
| Completeness [%] | 95.0 |
| Redundancy | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 293 | 0.1 M Hepes, pH 7.5, 100 mM sodium acetate, 30% PEG-3350 |
