6HOQ

Human protein kinase CK2 alpha in complex with ferulic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	58.285, 46.367, 63.467
Unit cell angles	90.00, 111.84, 90.00

Refinement procedure

Resolution	35.207 - 1.550
R-factor	0.1617
Rwork	0.160
R-free	0.18490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q04
RMSD bond length	0.007
RMSD bond angle	1.039
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.370	46.370	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.048	0.025	0.516
Rmeas	0.057	0.030	0.609
Rpim	0.029	0.016	0.319
Number of reflections	45469	298	2207
<I/σ(I)>	14
Completeness [%]	99.2	97.8	99.3
Redundancy	3.6	3.5	3.5
CC(1/2)	0.999	0.998	0.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	32% PEG4000, 0.2 M Lithium Sulfate