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 |