5OWH

High salt structure of human protein kinase CK2alpha in complex with 3-aminopropyl-4,5,6,7-tetrabromobenzimidazol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	71.661, 71.661, 133.107
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.766 - 2.300
R-factor	0.2221
Rwork	0.219
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cqu
RMSD bond length	0.001
RMSD bond angle	0.409
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.100	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.106	1.730
Number of reflections	15943	1552
<I/σ(I)>	11.04	0.96
Completeness [%]	99.0	99.42
Redundancy	7.3	7.6
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	1 MIKROLITER OF A CK2ALPHA/INHIBITOR MIXTURE (COMPOSITION: 7 MG/ML CK2ALPHA ENZYME, 1 MILLIMOLAR INHIBITOR, 10 % DIMETHYL SULFOXIDE, 450 MM NACL, 22.5 MM TRIS/HCL, PH 8.5) WAS MIXED WITH 1 MIKROLITER RESERVOIR SOLUTION (COMPOSITION: 4.4 M sodium chloride, 0.1 M SODIUM Acetate, PH 5.5) FOLLOWED BY VAPOUR DIFFUSION EQUILIBRATION AGAINST MICROLITER OF THE RESERVOIR SOLUTION.