5TQ3
Design and Synthesis of a pan-JAK kinase inhibitor clinical candidate (PF-06263276) suitable for the treatment of inflammatory diseases of the lungs and skin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-05-01 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.854, 182.726, 52.766 |
| Unit cell angles | 90.00, 110.41, 90.00 |
Refinement procedure
| Resolution | 34.540 - 2.690 |
| R-factor | 0.21921 |
| Rwork | 0.216 |
| R-free | 0.27086 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3tjc |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.571 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 40.000 |
| High resolution limit [Å] | 2.690 |
| Rmerge | 0.120 |
| Number of reflections | 16600 |
| <I/σ(I)> | 11.9 |
| Completeness [%] | 92.0 |
| Redundancy | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1 M Hepes, pH 7.5, 0.1 M Sodium acetate, 30% PEG3350 |
