6HK3

Crystal structure of GSK-3B in complex with pyrazine inhibitor C44

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	2018-03-20
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	64.318, 67.117, 67.238
Unit cell angles	79.84, 76.21, 89.63

Refinement procedure

Resolution	42.977 - 2.350
R-factor	0.2056
Rwork	0.204
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4acd
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.220	46.220	2.380
High resolution limit [Å]	2.300	8.890	2.300
Rmerge	0.098	0.038	1.454
Rmeas	0.125	0.048	1.844
Rpim	0.077	0.029	1.117
Total number of observations	113743	2077	10523
Number of reflections	46585	814	4228
<I/σ(I)>	5.2	18.7	0.5
Completeness [%]	97.1	98.2	89.5
Redundancy	2.4	2.6	2.5
CC(1/2)	0.994	0.995	0.341

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	0.2M potassium fluoride 22% PEG 3350