3V0Q

Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with UDP and H-antigen acceptor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97917
Spacegroup name	P 21 21 2
Unit cell lengths	78.100, 153.670, 52.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.937 - 1.800
R-factor	0.1524
Rwork	0.151
R-free	0.19060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rit
RMSD bond length	0.008
RMSD bond angle	1.208
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	1.900
High resolution limit [Å]	1.800	15.000	1.800
Rmerge	0.114	0.037	0.655
Number of reflections	59045	68	8738
<I/σ(I)>	11.81	29.67	2.45
Completeness [%]	99.1	47.6	99.4
Redundancy	5.2	2.1	5.3

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