5CEQ
DLK in complex with inhibitor 2-((1-cyclopentyl-5-(1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-3-yl)amino)isonicotinonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-06-27 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9774 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 57.404, 39.223, 59.815 |
Unit cell angles | 90.00, 104.80, 90.00 |
Refinement procedure
Resolution | 35.740 - 1.911 |
R-factor | 0.1712 |
Rwork | 0.169 |
R-free | 0.21820 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.000 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | BUSTER-TNT (2.11.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.223 | 39.223 | 2.010 |
High resolution limit [Å] | 1.911 | 6.040 | 1.910 |
Rmerge | 0.026 | 0.455 | |
Rmeas | 0.127 | 0.034 | 0.605 |
Rpim | 0.067 | 0.018 | 0.315 |
Total number of observations | 70341 | 2278 | 10257 |
Number of reflections | 19830 | ||
<I/σ(I)> | 11.3 | 30.3 | 2.7 |
Completeness [%] | 98.3 | 97.9 | 97.8 |
Redundancy | 3.5 | 3.4 | 3.6 |
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 |