6AAV

Crystal structure of alpha-glucosyl transfer enzyme, XgtA at 1.72 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00000
Spacegroup name	P 2 21 21
Unit cell lengths	73.071, 83.478, 180.785
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.861 - 1.720
R-factor	0.2195
Rwork	0.218
R-free	0.25430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wy1
RMSD bond length	0.009
RMSD bond angle	1.076
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.861	48.860	1.750
High resolution limit [Å]	1.720	9.420	1.720
Rmerge	0.098	0.035	1.819
Rmeas	0.102	0.037	1.891
Rpim	0.028	0.011	0.513
Number of reflections	118157	841	5721
<I/σ(I)>	14.6
Completeness [%]	99.9	99.4	98.7
Redundancy	13.2	11.3	13.3
CC(1/2)	0.999	0.999	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	5 mM citrate phosphate buffer pH 7.0, 50 mM Tris-HCl buffer pH 8.2, 13%(w/v) PEG 10000