5CEO
DLK in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-03-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 57.820, 39.040, 62.790 |
Unit cell angles | 90.00, 107.37, 90.00 |
Refinement procedure
Resolution | 35.640 - 2.280 |
R-factor | 0.1902 |
Rwork | 0.187 |
R-free | 0.24820 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.080 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER |
Refinement software | BUSTER-TNT (2.11.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.041 | 39.041 | 2.400 |
High resolution limit [Å] | 2.280 | 7.210 | 2.280 |
Rmerge | 0.042 | 0.643 | |
Rmeas | 0.094 | 0.050 | 0.762 |
Rpim | 0.050 | 0.027 | 0.403 |
Total number of observations | 39517 | 1213 | 5662 |
Number of reflections | 11797 | ||
<I/σ(I)> | 9.3 | 23.3 | 1.9 |
Completeness [%] | 95.4 | 92.7 | 93.5 |
Redundancy | 3.3 | 3.1 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 292 | 0.2 M magnesium acetate, 20% PEG 3350, 0.1 M HEPES pH 7.7 |