5HLP

X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH BRD3937

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	2012-01-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 1
Unit cell lengths	65.048, 67.667, 67.770
Unit cell angles	79.67, 76.66, 88.92

Refinement procedure

Resolution	36.980 - 2.450
R-factor	0.1898
Rwork	0.187
R-free	0.23980
RMSD bond length	0.016
RMSD bond angle	1.859
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.980	50.000	2.540
High resolution limit [Å]	2.450	5.280	2.450
Rmerge	0.097	0.056	0.636
Total number of observations	92123
Number of reflections	37928
<I/σ(I)>	10.5
Completeness [%]	92.7	95.1	97.4
Redundancy	2.4	2.4	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	10% (W/V) PEG 5000 MME, 50 mM citric acid and 50 mM bis-tris propane, pH 5.0, 5 mM TCEP