6TEW
Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor 27
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-09-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9202 |
Spacegroup name | P 1 |
Unit cell lengths | 46.108, 47.380, 50.270 |
Unit cell angles | 113.55, 90.28, 91.19 |
Refinement procedure
Resolution | 46.090 - 1.082 |
R-factor | 0.1463 |
Rwork | 0.146 |
R-free | 0.16870 |
Structure solution method | AB INITIO PHASING |
RMSD bond length | 0.014 |
RMSD bond angle | 1.203 |
Data reduction software | XDS |
Data scaling software | autoPROC |
Phasing software | Arcimboldo |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.094 | 1.211 |
High resolution limit [Å] | 1.082 | 1.082 |
Rmerge | 0.063 | 1.585 |
Rmeas | 0.068 | 1.718 |
Rpim | 0.026 | 0.654 |
Number of reflections | 106454 | 5323 |
<I/σ(I)> | 12 | |
Completeness [%] | 64.0 | |
Redundancy | 6.9 | |
CC(1/2) | 0.999 | 0.497 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | RESERVOIR COMPOSITION: 28 % (W/V) PEG6000, 0.9 M LICL, 0.1 M, TRIS/HCL, PH 8.5; CRYSTALLIZATION DROP COMPOSITION PRIOR TO EQUILIBRATION: 0.01 ML RESERVOIR SOLUTION PLUS 0.02 ML CK2ALPHA' (MUTANT CYS336SER)/INHIBITOR MB002 MIXTURE (0.180 ML 6 MG/ML CK2ALPHA-'CYS336SER, 0.5 M NACL, 25 MM TRIS/HCL, PH 8.5, MIXED AND PRE-EQUILIBRATED WITH 0.02 ML 10 MM MB002 IN DIMETHYL SULFOXIDE); the inhibitor MB002 was replaced by extensive soaking with the 2-aminothiazole-type inhibitor 27; VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K |