3V0L

Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with a novel UDP-Gal derived inhibitor (2GW)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-5
Synchrotron site	MAX II
Beamline	I911-5
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-29
Detector	MAR CCD 165 mm
Wavelength(s)	0.90772
Spacegroup name	C 2 2 21
Unit cell lengths	52.430, 148.580, 78.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.700 - 1.750
R-factor	0.1481
Rwork	0.147
R-free	0.17770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rit
RMSD bond length	0.021
RMSD bond angle	1.884
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (1.3.3)
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.850
High resolution limit [Å]	1.750	10.000	1.750
Rmerge	0.094	0.039	0.650
Number of reflections	31474	173	4737
<I/σ(I)>	15.09	38.45	3.27
Completeness [%]	99.9	83.6	99.9
Redundancy	7.3	5.1	7.4

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