5MMR
Crystal Structure of CK2alpha with N-((2-chloro-[1,1'-biphenyl]-4-yl)methyl)butane-1,4-diamine 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 | 2014-11-22 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9174 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 64.362, 67.715, 334.765 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.650 - 2.000 |
| R-factor | 0.1973 |
| Rwork | 0.196 |
| R-free | 0.22570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5cvh |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS ((VERSION January 10) |
| Data scaling software | Aimless (0.2.14) |
| Phasing software | PHASER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.650 | 2.002 |
| High resolution limit [Å] | 1.996 | 1.996 |
| Rmerge | 0.147 | 0.849 |
| Rmeas | 0.821 | |
| Rpim | 0.327 | |
| Total number of observations | 44428 | |
| Number of reflections | 50014 | |
| <I/σ(I)> | 9.6 | 2.8 |
| Completeness [%] | 99.1 | 98.1 |
| Redundancy | 6.4 | 5.3 |
| CC(1/2) | 0.988 | 0.869 |
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 |
