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 |