4KC1

Structure of the blood group glycosyltransferase AAglyB in complex with a pyridine inhibitor as a neutral pyrophosphate surrogate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.873
Spacegroup name	C 2 2 21
Unit cell lengths	52.850, 149.870, 80.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.300 - 1.500
R-factor	0.142
Rwork	0.141
R-free	0.18050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ioi
RMSD bond length	0.006
RMSD bond angle	1.117
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.700
High resolution limit [Å]	1.500	20.000	1.500
Rmerge	0.085	0.032	0.587
Number of reflections	51220	28	15856
<I/σ(I)>	14.47	39.33	2.99
Completeness [%]	99.9	90.3	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	13% or 15% PEG 3350, 50 mM or 150 mM ammonium sulfate and 50 mM MOPS pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 293K