5TQ6
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 | CCD |
| Collection date | 2007-03-01 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.981, 183.403, 52.582 |
| Unit cell angles | 90.00, 110.59, 90.00 |
Refinement procedure
| Resolution | 47.540 - 2.060 |
| R-factor | 0.25881 |
| Rwork | 0.257 |
| R-free | 0.28887 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3tjc |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.503 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 47.540 |
| High resolution limit [Å] | 2.060 |
| Rmerge | 0.070 |
| Number of reflections | 37639 |
| <I/σ(I)> | 11.4 |
| Completeness [%] | 93.0 |
| Redundancy | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.1 M Hepes, pH 7.5, 0.1 M sodium acetate, 30% PEG3350 |
