3V0N

Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with a novel UDP-GalNAc derived inhibitor (3GW and 4GW)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-2
Synchrotron site	MAX II
Beamline	I911-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-26
Detector	MAR CCD 165 mm
Wavelength(s)	1.03796
Spacegroup name	P 21 21 2
Unit cell lengths	78.200, 153.830, 52.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.021 - 1.750
R-factor	0.1582
Rwork	0.157
R-free	0.18430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rit
RMSD bond length	0.010
RMSD bond angle	1.246
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]	30.000	30.000	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.069	0.027	0.619
Number of reflections	64658	815	4688
<I/σ(I)>	17.37	45.08	3.06
Completeness [%]	99.9	96.2	100
Redundancy	5.6	5.1	6

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, 6-9% PEG-3350 , VAPOR DIFFUSION, HANGING DROP, temperature 295K