8UJF

X-ray crystal structure of Toxoplasma gondii GalNAc-T3 in complex with UDP-GalNAc, Mn2+, and Muc5AC-3,13

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2022-04-01
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	66.233, 123.693, 165.724
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.010 - 2.870
R-factor	0.221
Rwork	0.217
R-free	0.27410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.641
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.010	2.900
High resolution limit [Å]	2.870	2.870
Rmerge	0.292	1.568
Rmeas	0.324	1.723
Rpim	0.136	0.697
Number of reflections	30811	1402
<I/σ(I)>	5	0.87
Completeness [%]	97.2	90.5
Redundancy	6
CC(1/2)	0.950	0.377

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	0.1 M CHES pH 9.5 and 14-20% PEG 8000 (w/v)