6HOP

Human protein kinase CK2 alpha in complex with curcumin degradation products

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	2015-12-11
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	58.158, 46.303, 63.344
Unit cell angles	90.00, 111.90, 90.00

Refinement procedure

Resolution	36.371 - 1.550
R-factor	0.1649
Rwork	0.164
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q04
RMSD bond length	0.006
RMSD bond angle	1.059
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]	46.300	46.300	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.060	0.040	0.673
Rmeas	0.067	0.045	0.749
Rpim	0.029	0.020	0.322
Number of reflections	45032	303	2169
<I/σ(I)>	14.9
Completeness [%]	98.7	98.7	97.8
Redundancy	5.3	4.9	5.2
CC(1/2)	0.998	0.996	0.836

Crystallization Conditions

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