5NRD

A Native Ternary Complex of Alpha-1,3-Galactosyltransferase (a-3GalT) Supports a Conserved Reaction Mechanism for Retaining Glycosyltransferases - alpha-3GalT in complex with Co2+, UDP-Gal and lactose - a3GalT-Co2+-UDP-Gal-LAT-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	C 1 2 1
Unit cell lengths	133.414, 65.694, 83.014
Unit cell angles	90.00, 102.89, 90.00

Refinement procedure

Resolution	57.316 - 2.120
R-factor	0.2138
Rwork	0.212
R-free	0.24870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nr9
RMSD bond length	0.003
RMSD bond angle	0.593
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((dev_2219: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.320	2.200
High resolution limit [Å]	2.120	2.120
Rmerge	0.106	0.940
Number of reflections	39807	3918
<I/σ(I)>	8.03	1.34
Completeness [%]	99.0	100
Redundancy	3.3	3.2
CC(1/2)	0.996	0.519

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.02 M L-Na-glutamate, 0.02 M alanine (racemic), 0.02 M glycine, 0.02 M L-lysine (racemic), 0.02 M serine (racemic), 0.1 M Sodium HEPES-MOPS (acid) mix pH 7.5, 20% (v/v) glycerol and 10% (w/v) PEG 4000