7S6V

Leishmania infantum Glycogen Synthase Kinase 3 beta bound to CGP60474

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	C 1 2 1
Unit cell lengths	156.163, 39.871, 62.801
Unit cell angles	90.00, 101.09, 90.00

Refinement procedure

Resolution	76.620 - 1.660
R-factor	0.1854
Rwork	0.184
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7s6u
RMSD bond length	0.015
RMSD bond angle	1.935
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.620	1.690
High resolution limit [Å]	1.660	1.660
Rmerge	0.058	0.793
Rmeas	0.063	0.873
Rpim	0.025	0.356
Number of reflections	44340	1896
<I/σ(I)>	15.8	2.1
Completeness [%]	98.6
Redundancy	6.1
CC(1/2)	0.999	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	PEG3350 20%, 300 mM Li2SO4, 100 mM SBG (42.8 mM Sodium tartrate dihydrate, 28.6 mM Bis-Tris and 28.6 mM Glycylglycine)