4J71

Crystal Structure of GSK3b in complex with inhibitor 1R

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 1
Unit cell lengths	63.380, 67.116, 67.440
Unit cell angles	99.80, 102.94, 89.94

Refinement procedure

Resolution	42.490 - 2.310
R-factor	0.1911
Rwork	0.190
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gng
RMSD bond length	0.003
RMSD bond angle	0.698
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.060	0.048	0.687
Number of reflections	45699
<I/σ(I)>	8.7
Completeness [%]	97.6	94.1	96
Redundancy	2.2	2.2	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	290	20% PEG-3350, 0.2M Na Formate, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 290.0K