8AE7
The strucuture of Compound 15 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 | 58.553, 45.896, 63.471 |
| Unit cell angles | 90.00, 111.52, 90.00 |
Refinement procedure
| Resolution | 54.470 - 1.280 |
| R-factor | 0.2054 |
| Rwork | 0.204 |
| R-free | 0.23170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pe1 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.980 |
| Data reduction software | XDS |
| 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] | 59.020 | 59.020 | 1.310 |
| High resolution limit [Å] | 1.280 | 5.720 | 1.280 |
| Rmerge | 0.074 | 0.037 | 1.422 |
| Rmeas | 0.081 | 0.041 | 1.551 |
| Rpim | 0.032 | 0.016 | 0.611 |
| Total number of observations | 517476 | 6244 | 37302 |
| Number of reflections | 80979 | 962 | 5974 |
| <I/σ(I)> | 10.3 | 37.5 | 1.1 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 6.4 | 6.5 | 6.2 |
| CC(1/2) | 0.999 | 0.999 | 0.492 |
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 |
