7S6U

Leishmania infantum Glycogen Synthase Kinase 3 beta bound to AZD5438

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	2020-10-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	C 1 2 1
Unit cell lengths	156.368, 39.519, 62.608
Unit cell angles	90.00, 100.53, 90.00

Refinement procedure

Resolution	29.260 - 1.740
R-factor	0.1746
Rwork	0.173
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e3p
RMSD bond length	0.015
RMSD bond angle	1.924
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.260	1.770
High resolution limit [Å]	1.740	1.740
Rmerge	0.067	1.051
Rmeas	0.075	1.173
Rpim	0.033	0.510
Number of reflections	38529	2106
<I/σ(I)>	11.4	1.7
Completeness [%]	98.8	98.9
Redundancy	4.9	4.9
CC(1/2)	0.998	0.514

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	20% PEG 3350, 0.2 M Sodium bromide, 10% Ethylene glycol, 0.1 M SSB (0.04 M Sodium propionate, 0.02 M Sodium cacodylate trihydrate and 0.04 M Bis-Tris propane)