4AFJ

5-aryl-4-carboxamide-1,3-oxazoles: potent and selective GSK-3 inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	H 3 2
Unit cell lengths	152.317, 152.317, 199.054
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.650 - 1.980
R-factor	0.1793
Rwork	0.178
R-free	0.21610
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1gng
RMSD bond length	0.010
RMSD bond angle	1.010
Phasing software	REFMAC
Refinement software	BUSTER (2.11.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.010
High resolution limit [Å]	1.900	1.980
Rmerge	0.073	0.480
Number of reflections	60045
<I/σ(I)>	20.7	2.7
Completeness [%]	97.3	99
Redundancy	6.3	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20 DEGREES CELSIUS USING THE SITTING DRO METHOD 80 UL OF WELL SOLUTION AND 120 OR 100 NL OF PROTEIN AND 60 O 100 NL OF WELL SOLUTION (2 + 1 AND 1 + 1 PROTEIN:WELL RATIO) 30% PEG 3350, 10% GLYCEROL, 0.1 M BISTRIS PH6.5 AND 0.2 M AMMONIUM SULPHATE, CONTAINING 0.1 M COMPOUND (AND 1% DMSO).