9FBM

Structure of human protein kinase CK2 catalytic subunit (CK2alpha, CSNK2A1 gene product) in complex with the cyclic peptidomimetic compound 12 discovered by high-throughput screening

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-31
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 2
Unit cell lengths	78.016, 208.360, 76.718
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.700 - 2.054
R-factor	0.1855
Rwork	0.185
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.899
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.718	2.182
High resolution limit [Å]	2.054	2.054
Rmerge	0.562	6.641
Rmeas	0.570	6.738
Rpim	0.095	1.116
Number of reflections	68956	3448
<I/σ(I)>	9.6	1.5
Completeness [%]	87.5	26.8
Redundancy	35.3	37.4
CC(1/2)	0.994	0.563

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	protein solution: 97.5 mikroliter CK2alpha-1-335 solution (7 mg/ml in 500 mmol/l NaCl, 25 mmol/l Tris/HCl, pH 8.5) was mixed with 2.5 mikroliter 20 millimolar FMP37 in DMSO and incubated for 30 min. reservoir: 1.5 mol/l lithium sulphate, 100 mM sodium HEPES buffer, pH 7.5. crystallization drop: 4 microliter protein solution plus 2 microliter reservoir.