4AYJ

Molecular structure of a metal-independent bacterial glycosyltransferase that catalyzes the synthesis of histo-blood group A antigen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-07
Detector	ADSC QUANTUM 315
Spacegroup name	P 1 21 1
Unit cell lengths	70.850, 93.870, 75.510
Unit cell angles	90.00, 93.82, 90.00

Refinement procedure

Resolution	70.693 - 3.000
R-factor	0.185
Rwork	0.181
R-free	0.26190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ayl
RMSD bond length	0.009
RMSD bond angle	1.429
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.700	3.160
High resolution limit [Å]	3.000	3.000
Rmerge	0.130	0.500
Number of reflections	18669
<I/σ(I)>	9.3	2.6
Completeness [%]	94.1	93.7
Redundancy	3.9	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	BOGT6A (4 MG/ML) AND SACCHARIDE (10 MM) WERE INCUBATED OVERNIGHT AT 16 DEG C AND CRYSTALS WERE GROWN IN A WELL SOLUTION CONTAINING 20 % PEG 3350, 0.1 M BIS-TRIS PROPANE, PH 8.5 AND 0.2 M NA/K TARTRATE