8QJI

Crystal structure of GSK3b in complex with N-(4-(5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl)pyridin-2-yl)cyclopropanecarboxamide inhibitor (TW362)

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	2023-02-10
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	C 2 2 21
Unit cell lengths	86.188, 103.379, 94.702
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.690 - 3.020
R-factor	0.2528
Rwork	0.249
R-free	0.28900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.486
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.200	3.200
High resolution limit [Å]	3.020	3.020
Rmerge	0.137	1.317
Rmeas	0.151	1.447
Rpim	0.062	0.589
Total number of observations	47466	7973
Number of reflections	8530	1385
<I/σ(I)>	8.2	1.4
Completeness [%]	99.3
Redundancy	5.6	5.8
CC(1/2)	0.997	0.610

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M MES, pH 6.5, 12%w/v PEG 20000