3V0O

Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with a novel UDP-GalNAc derived inhibitor (4GW) and H-antigen acceptor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-15
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 21 21 2
Unit cell lengths	74.230, 151.680, 52.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.664 - 1.650
R-factor	0.1584
Rwork	0.157
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rit
RMSD bond length	0.012
RMSD bond angle	1.437
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.800
High resolution limit [Å]	1.650	10.000	1.650
Rmerge	0.076	0.020	0.707
Number of reflections	70167	328	15722
<I/σ(I)>	17.27	49.13	2.91
Completeness [%]	97.8	84.1	96.8
Redundancy	7.1	5.1	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	50 mM MOPS pH 7, 50-200 mM AMMONIUM SULFATE, 50 mM MnCl2, AND 6-9% PEG-3350 , VAPOR DIFFUSION, HANGING DROP, temperature 295K