9NWX
Discovery of a Small Molecule ITK and Pan-TRK Kinase Inhibitor (PF-07245303) for the Potential Topical Treatment of Atopic Dermatitis
This is a non-PDB format compatible entry.
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 | 2019-10-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.230, 68.670, 49.510 |
| Unit cell angles | 90.00, 106.94, 90.00 |
Refinement procedure
| Resolution | 26.340 - 1.348 |
| R-factor | 0.1844 |
| Rwork | 0.182 |
| R-free | 0.22740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.380 | 1.460 |
| High resolution limit [Å] | 1.348 | 1.355 |
| Rmerge | 0.080 | 0.881 |
| Rmeas | 0.096 | 1.070 |
| Rpim | 0.052 | 0.598 |
| Number of reflections | 38323 | 1915 |
| <I/σ(I)> | 8.7 | |
| Completeness [%] | 87.9 | |
| Redundancy | 3.2 | |
| CC(1/2) | 0.996 | 0.393 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 293 | 12% PEG 3350, 0.1 M magnesium acetate and 0.1 M HEPES, pH 7.2 |
