9S7A

Structure of protein kinase CK2alpha mutant R80C 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	2023-10-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.82656
Spacegroup name	P 43 21 2
Unit cell lengths	128.247, 128.247, 124.984
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.560 - 2.030
R-factor	0.202
Rwork	0.201
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.504
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]	90.684	2.251
High resolution limit [Å]	2.030	2.030
Number of reflections	50241	2512
<I/σ(I)>	12.8	1.5
Completeness [%]	74.2
Redundancy	27.5
CC(1/2)	0.997	0.252

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Index G3: 200 mM lithium sulphate, 100 mM Bis-Tris HCl, pH 6.5, 25 % PEG 3350 Protein: 5 mg per mL in 500 mM NaCl, 25 mM Tris HCl, pH8.5 Drop in 2:1 ratio, soaking with AMPPNP, MgCl2