5CT0
Crystal structure of CK2alpha with 3-(3-chloro-4-(phenyl)benzylamino)propan-1-ol bound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-02-01 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9174 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 64.551, 67.449, 335.795 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.190 - 2.008 |
| R-factor | 0.2009 |
| Rwork | 0.200 |
| R-free | 0.22020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3war |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.14) |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.190 | 2.015 |
| High resolution limit [Å] | 2.008 | 2.008 |
| Rmerge | 0.084 | 0.930 |
| Rpim | 0.036 | 0.301 |
| Total number of observations | 316352 | 48314 |
| Number of reflections | 49184 | |
| <I/σ(I)> | 13 | 2.1 |
| Completeness [%] | 99.2 | 99.8 |
| Redundancy | 6.4 | 6.8 |
| CC(1/2) | 0.998 | 0.865 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 107mM Mes pH 6.5, 29% glycerol ethoxylate, 1 M ammonium acetate |
