8UJG

X-ray crystal structure of Toxoplasma gondii GalNAc-T3 in complex with UDP-GalNAc, Mn2+, and the mono-glycopeptide Srs13.2

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	2022-10-28
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	66.614, 122.624, 165.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.660 - 2.270
R-factor	0.1945
Rwork	0.192
R-free	0.23690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.601
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]	30.000	2.340
High resolution limit [Å]	2.270	2.270
Rmerge	0.199	1.647
Rmeas	0.216	1.787
Rpim	0.081	0.682
Number of reflections	62158	3034
<I/σ(I)>	12	1.4
Completeness [%]	99.5	99.3
Redundancy	7
CC(1/2)	0.991	0.504

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)