6HK4

Crystal structure of GSK-3B in complex with pyrazine inhibitor C22

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	63.190, 67.205, 67.321
Unit cell angles	100.50, 103.70, 90.67

Refinement procedure

Resolution	43.667 - 2.500
R-factor	0.2118
Rwork	0.210
R-free	0.24920
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.250	46.250	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.108	0.030	1.536
Rmeas	0.148	0.041	2.097
Rpim	0.100	0.027	1.419
Total number of observations	99836	1622	6690
Number of reflections	50974	763	3771
<I/σ(I)>	5.3	22	0.5
Completeness [%]	95.2	98.6	81.1
Redundancy	2	2.1	1.8
CC(1/2)	0.991	0.997	0.268

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.2M potassium fluoride 22% PEG 3350