8UJE

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	62.409, 65.986, 166.671
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.910 - 2.500
R-factor	0.186
Rwork	0.182
R-free	0.22960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.518
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	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.147	0.944
Rmeas	0.164	1.127
Rpim	0.072	0.598
Number of reflections	24551	1164
<I/σ(I)>	10.3	1.18
Completeness [%]	99.8	96.1
Redundancy	4.9	3.1
CC(1/2)	1.000	0.430

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)