5TQ7
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 | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-02-02 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.061, 185.108, 52.492 |
| Unit cell angles | 90.00, 110.64, 90.00 |
Refinement procedure
| Resolution | 33.680 - 2.100 |
| R-factor | 0.22891 |
| Rwork | 0.226 |
| R-free | 0.28575 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3tjc |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.693 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 33.680 |
| High resolution limit [Å] | 2.100 |
| Rmerge | 0.200 |
| Number of reflections | 30766 |
| <I/σ(I)> | 13.9 |
| Completeness [%] | 71.0 |
| Redundancy | 2 |
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% PEG3350 |
