9HM1

Crystal structure of GSK3b in complex with N-(4-{5-[(2-aminoethyl)sulfamoyl]thiophen-2-yl}pyridin-2-yl)cyclopropanecarboxamide inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	77
Detector technology	PIXEL
Collection date	2023-03-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 32 2 1
Unit cell lengths	95.423, 95.423, 82.688
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.710 - 2.450
R-factor	0.2167
Rwork	0.214
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.859
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.710	2.550
High resolution limit [Å]	2.450	2.450
Rmerge	0.133	3.871
Number of reflections	16343	16343
<I/σ(I)>	13.5	1.1
Completeness [%]	99.8
Redundancy	20	20.9
CC(1/2)	0.999	0.529

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	PEG 300, PEG 1000, Bis-Tris Propane