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 |