9H9D

Protein kinase CK2 catalytic subunit alpha (CSNK2A1 gene product) in complex the the indenoindole-type inhibitor MC11

This is a non-PDB format compatible entry.

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	2023-08-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.826570
Spacegroup name	P 43 21 2
Unit cell lengths	128.317, 128.317, 125.707
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.830 - 2.090
R-factor	0.202
Rwork	0.201
R-free	0.22880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.643
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.730	2.166
High resolution limit [Å]	2.090	2.090
Rmerge	1.335
Rmeas	1.352	10.506
Rpim	0.205	1.548
Number of reflections	58978	2949
<I/σ(I)>	13.8	3.6
Completeness [%]	94.5	47.8
Redundancy	45.5	40.5
CC(1/2)	0.866	0.538

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Reservoir: 0.2 M Lithium sulphate, 0.1 M BIS-TRIS-HCl, pH 6.5, 30 % PEG 3350 Inititial drop: 4 microliter CK2alpha 5 mg per mL incl. 1 mM MC11 in DMSO mixed with 2 microliter reservoir.