8UI6

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 2 21 21
Unit cell lengths	61.252, 66.913, 163.581
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.980 - 2.650
R-factor	0.1801
Rwork	0.174
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.530
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]	20.000	2.700
High resolution limit [Å]	2.650	2.650
Rmerge	0.149	0.730
Rmeas	0.161	0.822
Rpim	0.060	0.370
Number of reflections	20128	961
<I/σ(I)>	14.8	2.28
Completeness [%]	100.0	99.8
Redundancy	6.9	4.7
CC(1/2)	0.989	0.732

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)