6CZ4
Structure of the PTK6 kinase domain bound to a type II inhibitor 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide
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 | 2015-10-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.914, 54.873, 134.629 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.820 - 1.500 |
| R-factor | 0.203 |
| Rwork | 0.203 |
| R-free | 0.20900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.800 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | CNX |
| Refinement software | CNX (2005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.820 | 1.560 |
| High resolution limit [Å] | 1.480 | 1.480 |
| Rmerge | 0.037 | 0.418 |
| Rmeas | 0.041 | 0.485 |
| Rpim | 0.016 | 0.239 |
| Number of reflections | 46820 | 5842 |
| <I/σ(I)> | 22.9 | 2.6 |
| Completeness [%] | 97.9 | 86.8 |
| Redundancy | 5.9 | 3.6 |
| CC(1/2) | 0.999 | 0.903 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 286 | 1.25 M Sodium dihydrogen phosphate, 0.89 M di-Potassium hydrogen phosphate, 0.2 M Lithium sulfate, 0.1 M CHES, pH 9.8, 13o C |
