8VMF

Crystal structure of a transition-state mimic of the GSK-3/Axin complex bound to a beta-catenin S45D peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-06
Detector	PSI PILATUS 6M
Wavelength(s)	0.98401
Spacegroup name	P 61 2 2
Unit cell lengths	82.251, 82.251, 280.354
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.070 - 2.500
R-factor	0.2101
Rwork	0.209
R-free	0.25060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nm7
RMSD bond length	0.003
RMSD bond angle	0.539
Data reduction software	XDS
Data scaling software	pointless (1.9.33)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.070	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.233	2.733
Rmeas	0.263	2.935
Rpim	0.118	1.388
Number of reflections	19517	2182
<I/σ(I)>	4.8	0.5
Completeness [%]	97.0	98.9
Redundancy	4.4	4.5
CC(1/2)	0.986	0.188

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7.5	277	10% PEG35000, 20 mM Tris, pH 7.5, 300 mM sodium chloride, 5% glycerol, 10 mM magnesium chloride, 5 mM DTT, 200 uM ADP, 200 uM aluminum nitrate, 1.2 mM sodium fluoride