3U0X

Crystal structure of the B-specific-1,3-galactosyltransferase (GTB) in complex with compound 382

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.939
Spacegroup name	C 2 2 2
Unit cell lengths	122.150, 151.790, 72.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.442 - 1.850
R-factor	0.1551
Rwork	0.154
R-free	0.18990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rit
RMSD bond length	0.007
RMSD bond angle	1.111
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.6_289)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.920
High resolution limit [Å]	1.850	5.410	1.850
Rmerge	0.094	0.027	0.687
Number of reflections	57641	2454	6011
<I/σ(I)>	15.78	44.66	2.89
Completeness [%]	99.9	98.8	99.9
Redundancy	6.4	6.1	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	23% PEG-3350, 300 mM Ammonium Sulfate, 50 mM MOPS, 50 mM MnCl2, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 295K