8DJC

CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl] pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	82.979, 86.003, 178.482
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.820 - 2.463
R-factor	0.2168
Rwork	0.216
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	unpublished model
RMSD bond length	0.008
RMSD bond angle	0.900
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.240	2.590
High resolution limit [Å]	2.460	2.460
Rmerge	0.101	0.741
Rmeas	0.121	0.892
Rpim	0.047	0.349
Total number of observations	271227	43856
Number of reflections	41287	6776
<I/σ(I)>	11.9	2.2
Completeness [%]	87.6	100
Redundancy	6.6	6.5
CC(1/2)	0.997	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M MES pH 6.0, 20.0 %w/v PEG6K, 0.2 M NH4Cl