6VRV
Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-07-25 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 65 |
| Unit cell lengths | 98.804, 98.804, 81.187 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 85.570 - 1.740 |
| R-factor | 0.1735 |
| Rwork | 0.172 |
| R-free | 0.19660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1xqz |
| RMSD bond length | 0.032 |
| RMSD bond angle | 2.672 |
| Data reduction software | d*TREK |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 86.000 | 1.800 |
| High resolution limit [Å] | 1.740 | 1.740 |
| Rmerge | 0.109 | 0.586 |
| Number of reflections | 46226 | 4611 |
| <I/σ(I)> | 16.8 | |
| Completeness [%] | 99.9 | |
| Redundancy | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 292 | 100 mM imidazole, 1.4M sodium acetate pH 6.4 |
