3JXW
Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-BM |
Synchrotron site | APS |
Beamline | 17-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.0000 |
Spacegroup name | P 65 |
Unit cell lengths | 98.298, 98.298, 80.629 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.560 - 2.800 |
R-factor | 0.21898 |
Rwork | 0.217 |
R-free | 0.26645 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.019 |
RMSD bond angle | 1.868 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 2.800 |
Number of reflections | 11027 |
Completeness [%] | 99.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | VAPOR DIFFUSION, HANGING DROP |