8DJE

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	2011-06-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	83.144, 83.763, 176.952
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.880 - 2.374
R-factor	0.2014
Rwork	0.200
R-free	0.22660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	unpublished model
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.240	2.500
High resolution limit [Å]	2.370	2.370
Rmeas	0.101	0.696
Rpim	0.039	0.264
Total number of observations	332037
Number of reflections	50751	7325
<I/σ(I)>	14	2.8
Completeness [%]	99.9	100
Redundancy	6.5	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1 M MES pH 6.0, 20.0 %w/v PEG6K, 0.2 M NH4Cl