4DTK
Novel and selective pan-PIM kinase inhibitor
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 | 2012-02-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 65 |
| Unit cell lengths | 97.444, 97.444, 81.363 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 26.050 - 1.860 |
| R-factor | 0.1656 |
| Rwork | 0.165 |
| R-free | 0.18190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.390 | 1.960 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Rmerge | 0.059 | |
| Number of reflections | 36683 | |
| Completeness [%] | 99.7 | 99.3 |
| Redundancy | 10.2 | 10.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 293 | 18% PEG 3350, 0.2 M Na2SO4, 6% ethylene glycol, 0.1 M Tris, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
