5MQV
Crystal structure of human Casein Kinase I delta in complex with 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-08-22 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 197.934, 127.276, 154.780 |
Unit cell angles | 90.00, 113.63, 90.00 |
Refinement procedure
Resolution | 49.291 - 2.154 |
R-factor | 0.1733 |
Rwork | 0.173 |
R-free | 0.19170 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4twc |
RMSD bond length | 0.003 |
RMSD bond angle | 0.646 |
Data reduction software | XDS |
Data scaling software | XDS (May 1, 2016) |
Phasing software | PHASER (1.10.1_2155) |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.291 | 2.231 |
High resolution limit [Å] | 2.154 | 2.154 |
Rmerge | 0.060 | 0.450 |
Rmeas | 0.068 | 0.510 |
Number of reflections | 187597 | |
<I/σ(I)> | 14.76 | 2.49 |
Completeness [%] | 99.0 | 94 |
Redundancy | 4.5 | 4.3 |
CC(1/2) | 0.999 | 0.828 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1 M Hepes pH 7.0, 0.7 M NaH2PO4, 0.7 M KH2PO4 |