8AEC
Structure of Compound 17 bound to CK2alpha
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-09-16 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.578, 45.706, 63.503 |
| Unit cell angles | 90.00, 111.41, 90.00 |
Refinement procedure
| Resolution | 54.530 - 1.090 |
| R-factor | 0.1957 |
| Rwork | 0.195 |
| R-free | 0.20860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5clp |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.540 | 54.540 | 1.120 |
| High resolution limit [Å] | 1.090 | 4.870 | 1.090 |
| Rmerge | 0.075 | 0.058 | 0.739 |
| Rmeas | 0.088 | 0.069 | 0.875 |
| Rpim | 0.045 | 0.036 | 0.460 |
| Total number of observations | 468202 | 5606 | 33203 |
| Number of reflections | 130148 | 1542 | 9563 |
| <I/σ(I)> | 7 | 21.5 | 1.5 |
| Completeness [%] | 99.9 | 99.9 | 99.9 |
| Redundancy | 3.6 | 3.6 | 3.5 |
| CC(1/2) | 0.995 | 0.987 | 0.591 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 112.5mM Mes pH 6.5, 35% glycerol ethoxylate, 180 mM ammonium acetate |
