4PTG

Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b

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)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	81.197, 83.372, 177.416
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.803 - 2.361
R-factor	0.173
Rwork	0.171
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.947
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall
Low resolution limit [Å]	94.781
High resolution limit [Å]	2.360
Number of reflections	49754

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	GSK-3 was mixed with a 10-fold molar excess of compound (1 mM final concentration). Crystals were grown at 20 C by vapor diffusion in the presence of 22% PEG 3350 and 3.0% w/v methanol. Crystals would nucleate within 1-3 days and continued to grow for an addition 5-10 days before harvesting., VAPOR DIFFUSION, temperature 293K