9HW6

Toxoplasma gondii GSK3b bound to LY2090314 and disulphide bonded through the C223 residue

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-08
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9655
Spacegroup name	P 1 21 1
Unit cell lengths	70.910, 161.730, 83.280
Unit cell angles	90.00, 92.21, 90.00

Refinement procedure

Resolution	45.480 - 2.900
R-factor	0.2068
Rwork	0.204
R-free	0.26030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.297
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.480	9.320	3.000
High resolution limit [Å]	2.900	3.000	2.900
Number of reflections	40947	37015	3932
<I/σ(I)>	4.86	6.87	1.5
Completeness [%]	98.5
Redundancy	3.3
CC(1/2)	0.960	0.940	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	5% MPD, 9% PEG 6000, 0.1M HEPES