4PTE

Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) 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	2010-12-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	81.642, 83.514, 178.238
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.177 - 2.033
R-factor	0.1704
Rwork	0.169
R-free	0.19470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.959
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall
Low resolution limit [Å]	95.120
High resolution limit [Å]	2.030
Number of reflections	79215

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	GSK-3 was mixed with a 10-fold molar excess of 18 (1 mM final concentration). Crystals grown at 20 C by vapor diffusion in the presence of 20% PEG 3350, 0.20M sodium malonate and 0.1M bis-tris pH 6.5. Crystals would nucleate within 1-3 days and continued to grow for an addition 5-10 days before harvesting, VAPOR DIFFUSION, temperature 293K