9H96

STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR MC11

This is a non-PDB format compatible entry.

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	2018-11-14
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.873127
Spacegroup name	P 1
Unit cell lengths	46.294, 47.709, 50.359
Unit cell angles	66.37, 89.78, 89.09

Refinement procedure

Resolution	46.290 - 1.040
R-factor	0.1727
Rwork	0.172
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.525
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.290	1.081
High resolution limit [Å]	1.040	1.040
Rmerge	0.139	2.292
Rmeas	0.144	2.413
Rpim	0.040	0.736
Number of reflections	138075	6904
<I/σ(I)>	9.2	1.8
Completeness [%]	73.6
Redundancy	12.4
CC(1/2)	0.997	0.492

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	28 % (w/v) PEG 6000, 100 mM TRIS-HCl pH 8.5, 900 mM LiCl and 1 mM MB002, Growth and optimization by micro- and macroseeding. MC11 was introduced by backsoaking in a solution containing 2 mM MC11