7PSU

Structure of protein kinase CK2alpha mutant K198R associated with the Okur-Chung Neurodevelopmental Syndrome

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-10
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.87313
Spacegroup name	P 43 21 2
Unit cell lengths	127.824, 127.824, 123.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.900 - 1.770
R-factor	0.1809
Rwork	0.180
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pvr
RMSD bond length	0.004
RMSD bond angle	0.647
Data reduction software	autoPROC
Data scaling software	STARANISO (2.3.73)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.698	1.980
High resolution limit [Å]	1.774	1.774
Rmerge	0.587	2.814
Rmeas	0.594	2.850
Rpim	0.087	0.448
Number of reflections	65649	3280
<I/σ(I)>	18.1	1.8
Completeness [%]	66.5	12
Redundancy	44.4
CC(1/2)	0.990	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The crystallization drops were composed of a 1:1 mix of the protein solution (5 mg/mL in 500 mM NaCl, 25 mM TRIS/HCl buffer, pH 8,5) and the reservoir solution containing [0.2 M lithium sulfate, 25 % (w/v) PEG 3350 and 0.1 M Bis/TRIS/HCl, pH 6.5]. The crystals were optimized by macroseeding and transferred into a cryo-protectant solution composed of 70 microliter of the reservoir solution and 30 microliter ethylene glycol.