8AUZ

Crystal structure of GSK3 beta (GSK3b) in complex with FL291.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	67.417, 114.880, 67.530
Unit cell angles	90.00, 99.37, 90.00

Refinement procedure

Resolution	66.630 - 2.660
R-factor	0.1717
Rwork	0.169
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q3d
RMSD bond length	0.009
RMSD bond angle	1.197
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.630	66.630	2.800
High resolution limit [Å]	2.660	8.410	2.660
Rmerge	0.073	0.046	0.545
Rmeas	0.103	0.054	0.759
Rpim	0.054	0.027	0.392
Number of reflections	29204	950	4270
<I/σ(I)>	10.9		2
Completeness [%]	99.9	99.8	99.9
Redundancy	3.5	3.6	3.6
CC(1/2)	0.997	0.998	0.534

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	14% PEG 3350, 0.1 M ammonium sulfate and 0.1 M bis-tris pH 6.0