6RFF
Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 7
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 | 2017-11-16 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 57.613, 45.288, 61.985 |
Unit cell angles | 90.00, 112.07, 90.00 |
Refinement procedure
Resolution | 33.401 - 1.800 |
R-factor | 0.1623 |
Rwork | 0.160 |
R-free | 0.19880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kwp |
RMSD bond length | 0.006 |
RMSD bond angle | 0.901 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.290 | 45.290 | 1.840 |
High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
Rmerge | 0.062 | 0.027 | 0.571 |
Rmeas | 0.072 | 0.031 | 0.661 |
Rpim | 0.037 | 0.016 | 0.329 |
Total number of observations | 102454 | 886 | 6244 |
Number of reflections | 27539 | 242 | 1620 |
<I/σ(I)> | 13.8 | 37.4 | 2.5 |
Completeness [%] | 99.5 | 98.1 | 99.5 |
Redundancy | 3.7 | 3.7 | 3.9 |
CC(1/2) | 0.998 | 0.999 | 0.826 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 32% PEG4000, 0.2 M Lithium Sulfate |