4PTC

Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-16
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	79.786, 81.894, 177.081
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.330 - 2.711
R-factor	0.2167
Rwork	0.213
R-free	0.28120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.149
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall
Low resolution limit [Å]	91.629
High resolution limit [Å]	2.710
Number of reflections	32217

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4	293	GSK-3 was mixed with a 10-fold molar excess of 3 (1 mM final concentration). Crystals were grown at 20 C by vapor diffusion in the presence of 25% PEG 1500 and 0.1M MMT pH 4.0. Crystals would nucleate within 1-3 days and continued to grow for an addition 5-10 days before harvesting, VAPOR DIFFUSION, temperature 293K