8DJD

CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE

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	2011-07-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	80.677, 83.659, 177.306
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.210 - 2.205
R-factor	0.209
Rwork	0.208
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	unpublished model
RMSD bond length	0.008
RMSD bond angle	0.880
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.680	2.320
High resolution limit [Å]	2.200	2.200
Rmeas	0.096	0.591
Rpim	0.038	0.227
Total number of observations	398246	59202
Number of reflections	61281	8859
<I/σ(I)>	14.5	2.8
Completeness [%]	99.9
Redundancy	6.5	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M HEPES pH 7.0, 20.0 %w/v PEG6K, 0.2 M LiCl