3ZRL

Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta 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 QUANTUM 315r
Spacegroup name	H 3 2
Unit cell lengths	153.231, 153.231, 201.729
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.480
R-factor	0.18789
Rwork	0.185
R-free	0.24916
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1gng
RMSD bond length	0.010
RMSD bond angle	1.289
Refinement software	REFMAC (5.3.0006)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.520
High resolution limit [Å]	2.480	2.480
Rmerge	0.080	0.430
Number of reflections	31542
<I/σ(I)>	23.4	4.92
Completeness [%]	97.4	99.2
Redundancy	7.1	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1