9H97

Structure of protein kinase CK2 catalytic subunit CK2alpha (CSNK2A1 gene product) in complex with the indenoindole-type inhibitor MC11 at high-salt conditions

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-04
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.97625
Spacegroup name	P 43 21 2
Unit cell lengths	72.582, 72.582, 133.053
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.040 - 1.700
R-factor	0.1985
Rwork	0.197
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.876
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.040	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.059
Rmeas	0.061	1.260
Rpim	0.017	0.553
Number of reflections	39909	2037
<I/σ(I)>	21.2	1.8
Completeness [%]	99.9
Redundancy	12.4
CC(1/2)	0.999	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	Reservoir: 4.2 M NaCl, 0.1 M sodium citrat pH 8.5 Protein 5 mg per mL including 1 mM MC11 in DMSO Drop: Mixing 1 microliter protein incl. MC11 with 1 microliter reservoir solution