5KPL

Glycogen Synthase Kinase 3 beta Complexed with BRD0705

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	104.625, 85.428, 112.071
Unit cell angles	90.00, 95.08, 90.00

Refinement procedure

Resolution	50.000 - 2.600
R-factor	0.1818
Rwork	0.178
R-free	0.24380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.719
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.083	0.058	0.604
Rmeas	0.098
Rpim	0.050
Total number of observations	114626
Number of reflections	30464
<I/σ(I)>	11.3
Completeness [%]	100.0	99.7	100
Redundancy	3.8	3.8	3.7
CC(1/2)		0.993	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Reservoir: 0.1 M Bis-Tris, pH 6.5, 25% w/v PEG3350