7B6F

GSK3-beta in complex with compound (S)-5c

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	I 1 2 1
Unit cell lengths	57.692, 63.191, 132.180
Unit cell angles	90.00, 97.41, 90.00

Refinement procedure

Resolution	42.410 - 2.050
R-factor	0.1756
Rwork	0.174
R-free	0.20930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gn1
RMSD bond length	0.008
RMSD bond angle	0.862
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.410	2.110
High resolution limit [Å]	2.050	2.050
Rpim	0.036	0.373
Number of reflections	28973	2204
<I/σ(I)>	11.1	2.2
Completeness [%]	97.7	96.8
Redundancy	2.7	2.5
CC(1/2)	0.998	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	protein solution: 10 mg/ml in buffer 25mM HEPES, pH 7.5, 200mM NaCl, 5% glycerol, 0.5mM TCEP reservoir:12% PEG 8000, 1 mM MgCl2, 0.5M NaCl and 0.1M Tris pH 8.0