7ATV
Structure of protein kinase ck2 catalytic subunit (csnk2a2 gene product) in complex with the bivalent inhibitor KN2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-06-16 |
Detector | DECTRIS PILATUS3 S 2M |
Wavelength(s) | 0.91840 |
Spacegroup name | P 1 |
Unit cell lengths | 46.783, 47.560, 50.998 |
Unit cell angles | 66.80, 88.96, 88.75 |
Refinement procedure
Resolution | 33.280 - 0.980 |
R-factor | 0.127 |
Rwork | 0.127 |
R-free | 0.14110 |
Structure solution method | AB INITIO PHASING |
RMSD bond length | 0.012 |
RMSD bond angle | 1.171 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.281 | 1.020 |
High resolution limit [Å] | 0.964 | 0.964 |
Rmerge | 0.051 | 0.907 |
Rmeas | 0.059 | 1.057 |
Rpim | 0.030 | 0.540 |
Number of reflections | 190713 | 9537 |
<I/σ(I)> | 12.4 | 1.3 |
Completeness [%] | 78.3 | 25.4 |
Redundancy | 3.7 | 3.7 |
CC(1/2) | 0.999 | 0.514 |
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; drop composition prior to equilibration: 0.01 ml reservoir solution + 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 initial inhibitor MB002 was replaced by the bivalent inhibitor KN2 by extensive crystal soaking. |