7Z1G

Crystal structure of nonphosphorylated (Tyr216) GSK3b in complex with CX-4945

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918400
Spacegroup name	P 43 21 2
Unit cell lengths	84.812, 84.812, 195.968
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.420 - 2.850
R-factor	0.2042
Rwork	0.203
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gn1
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.180	44.180	3.000
High resolution limit [Å]	2.850	9.010	2.850
Rmerge	0.141	0.027	1.868
Rmeas	0.148	0.029	1.964
Rpim	0.046	0.010	0.595
Total number of observations	172129	5024	25596
Number of reflections	17331	646	2462
<I/σ(I)>	14.9	51	1.5
Completeness [%]	99.4	98	99.6
Redundancy	9.9	7.8	10.4
CC(1/2)	0.999	0.999	0.544

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	1.0 M Sodium acetate trihydrate 0.1 M Imidazole pH 6.5, 0.2 M di-Sodium malonate