6RCM
Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-08-09 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.371, 46.380, 63.449 |
| Unit cell angles | 90.00, 111.93, 90.00 |
Refinement procedure
| Resolution | 36.429 - 1.700 |
| R-factor | 0.1632 |
| Rwork | 0.161 |
| R-free | 0.20120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4kwp |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.822 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 36.430 | 36.430 | 1.730 |
| High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
| Rmerge | 0.060 | 0.023 | 0.700 |
| Rmeas | 0.070 | 0.027 | 0.810 |
| Rpim | 0.035 | 0.014 | 0.403 |
| Total number of observations | 130311 | 891 | 7088 |
| Number of reflections | 34812 | 259 | 1834 |
| <I/σ(I)> | 14.2 | 42.1 | 2.2 |
| Completeness [%] | 99.7 | 98.7 | 99.8 |
| Redundancy | 3.7 | 3.4 | 3.9 |
| CC(1/2) | 0.999 | 0.999 | 0.752 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 32% PEG4000, 0.2 M Lithium Sulfate |
