3PUP

Structure of Glycogen Synthase Kinase 3 beta (GSK3B) in complex with a ruthenium octasporine ligand (OS1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.873
Spacegroup name	P 21 21 21
Unit cell lengths	83.320, 84.300, 178.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.330 - 2.990
R-factor	0.2064
Rwork	0.204
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jld
RMSD bond length	0.016
RMSD bond angle	1.516
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.330	48.542	3.150
High resolution limit [Å]	2.990	9.460	2.990
Rmerge	0.186	0.061	0.772
Total number of observations		3930	18068
Number of reflections	25273
<I/σ(I)>	6.3	9.5	1
Completeness [%]	97.3	94.3	97.7
Redundancy	5	4.6	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	277	100 mM Tris pH 7.4 20 % PEG 6000, VAPOR DIFFUSION, HANGING DROP, temperature 277K