5CU2
Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoat bound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-02-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 64.780, 68.257, 334.360 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 167.180 - 1.705 |
| R-factor | 0.1838 |
| Rwork | 0.183 |
| R-free | 0.20420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3war |
| RMSD bond length | 0.011 |
| RMSD bond angle | 0.980 |
| 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] | 167.180 | 1.710 |
| High resolution limit [Å] | 1.705 | 1.705 |
| Rmerge | 0.069 | 0.759 |
| Rpim | 0.030 | 0.277 |
| Total number of observations | 473805 | 39589 |
| Number of reflections | 73934 | |
| <I/σ(I)> | 15.9 | 2.1 |
| Completeness [%] | 90.8 | 52.1 |
| Redundancy | 6.4 | 5.8 |
| CC(1/2) | 0.997 | 0.817 |
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 |
