5IIS
Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl-amide scaffold
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Detector technology | CCD |
| Collection date | 2007-05-02 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.998 |
| Spacegroup name | P 65 |
| Unit cell lengths | 97.720, 97.720, 80.609 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.784 - 2.100 |
| R-factor | 0.1719 |
| Rwork | 0.171 |
| R-free | 0.19340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.920 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.515 | 2.110 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.068 | 0.416 |
| Number of reflections | 29642 | |
| <I/σ(I)> | 21.3 | 4.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.6 | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 0.5-1.0 mM (NH4)2HPO4; 0.1 M Sodium citrate pH 5.5; 250 mM Sodium chloride |
