7AT5

Structure of protein kinase ck2 catalytic subunit (csnk2a1 gene product) in complex with the bivalent inhibitor KN2

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)	0.920200
Spacegroup name	P 43 21 2
Unit cell lengths	127.591, 127.591, 124.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.060 - 1.770
R-factor	0.1743
Rwork	0.174
R-free	0.19470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tei
RMSD bond length	0.005
RMSD bond angle	0.713
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.115	1.921
High resolution limit [Å]	1.763	1.763
Rmerge	0.111	2.229
Rmeas	0.113	2.270
Rpim	0.022	0.428
Number of reflections	74986	3749
<I/σ(I)>	20.4
Completeness [%]	74.0	16.4
Redundancy	26.5	27.9
CC(1/2)	0.998	0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	reservoir composition: 30 % (w/v) PEG8000, 0.2 M ammonium sulfate, 0.1 M sodium cacodylate, pH 6.5; crystallization drop composition before equilibration: 0.01 ml reservoir solution plus 0.02 ml enzyme stock solution (6 mg/ml enzyme, 0.5 M NaCl, 25 mM Tris/HCl, pH 8.5); the bivalent inhibitor KN2 was introduced by extensive soaking