6IBR

Crystal structure of human alpha-galactosidase A in complex with alpha-galactose configured cyclophellitol epoxide LWA481

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	P 32 2 1
Unit cell lengths	90.380, 90.380, 216.250
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.480 - 2.020
R-factor	0.19723
Rwork	0.194
R-free	0.25569
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r46
RMSD bond length	0.008
RMSD bond angle	1.545
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.480	2.070
High resolution limit [Å]	2.020	2.020
Rmerge	0.124
Rpim	0.051
Number of reflections	68088	4530
<I/σ(I)>	11.7
Completeness [%]	100.0
Redundancy	12.2
CC(1/2)	0.999	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 4000 (50%), sodium acetate (pH 4.6) and lithium sulfate