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 |