6Y9R

Crystal structure of GSK-3b in complex with the 1H-indazole-3-carboxamide inhibitor 2

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	2015-12-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999999701977
Spacegroup name	C 2 2 21
Unit cell lengths	84.581, 108.291, 103.474
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.660 - 2.080
R-factor	0.1914
Rwork	0.189
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.008
RMSD bond angle	1.368
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.660	66.660
High resolution limit [Å]	2.080	2.080
Rmerge	0.055	0.435
Rmeas	0.061	0.022
Total number of observations	146081
Number of reflections	28265	104
<I/σ(I)>	16.89	48.2
Completeness [%]	97.8	97.2
Redundancy	5.2	5.2
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	18 % PEG8000 0.13 M NaCl 0.10 M Tris_Acetat_7.5 5 mM TCEP