9S6G

Structure of protein kinase CK2alpha mutant R47Q associated with the Okur-Chung Neurodevelopmental Syndrome

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	2021-10-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.92
Spacegroup name	P 43 21 2
Unit cell lengths	128.313, 128.313, 124.765
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.100 - 1.810
R-factor	0.1809
Rwork	0.180
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.037
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.731	1.990
High resolution limit [Å]	1.810	1.810
Rmerge	0.152	5.253
Number of reflections	70490	3524
<I/σ(I)>	18.8	1.9
Completeness [%]	74.2
Redundancy	41.6
CC(1/2)	0.999	0.648

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir: 200 mM Li2SO4, 100 mM Bis-Tris HCl, pH 6.5 and 25 % PEG 3350 Protein: 5 mg per mL in 500 mM NaCl, 25 mM Tris HCl, pH 8.5 Drop: 2 to 1 mix of protein to reservoir Complex formation by extensive soaking with AMPPNP solved in MgCl2 solution