5OUL
The crystal structure of CK2alpha in complex with compound 9
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-02-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.703, 46.080, 63.369 |
Unit cell angles | 90.00, 112.39, 90.00 |
Refinement procedure
Resolution | 58.590 - 1.340 |
R-factor | 0.1988 |
Rwork | 0.198 |
R-free | 0.22190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5cvh |
RMSD bond length | 0.010 |
RMSD bond angle | 0.950 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.17) |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.1) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 58.590 | 58.590 | 1.370 |
High resolution limit [Å] | 1.340 | 5.990 | 1.340 |
Rmerge | 0.070 | 0.077 | 0.909 |
Rmeas | 0.080 | 0.088 | 1.055 |
Rpim | 0.039 | 0.042 | 0.529 |
Total number of observations | 270297 | 3220 | 19436 |
Number of reflections | 69349 | ||
<I/σ(I)> | 8.1 | 18.4 | 1.7 |
Completeness [%] | 98.6 | 99.8 | 97.1 |
Redundancy | 3.9 | 3.8 | 3.9 |
CC(1/2) | 0.996 | 0.989 | 0.435 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 112.5mM Mes pH 6.5, 35% glycerol ethoxylate, 180 mM ammonium acetate |