4Y46
Pyridopyrimidinone Derivatives as Potent and Selective c-Jun N-Terminal Kinase (JNK) inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-07-31 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97857 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.800, 72.140, 107.940 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.127 - 2.040 |
R-factor | 0.2145 |
Rwork | 0.212 |
R-free | 0.26530 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.341 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 59.980 |
High resolution limit [Å] | 2.040 |
Number of reflections | 27165 |
<I/σ(I)> | 17.4 |
Completeness [%] | 99.6 |
Redundancy | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | PEG 3350, ammonium tartrate |