6IBM

Crystal structure of human alpha-galactosidase A in complex with alpha-galactose configured cyclosulfate ME776

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97951
Spacegroup name	P 32 2 1
Unit cell lengths	90.340, 90.340, 216.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.360 - 2.070
R-factor	0.18298
Rwork	0.180
R-free	0.24160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r46
RMSD bond length	0.008
RMSD bond angle	1.568
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]	78.360	2.120
High resolution limit [Å]	2.070	2.070
Rmerge	0.124
Rpim	0.052
Number of reflections	63220	54492
<I/σ(I)>	9.8	1
Completeness [%]	100.0
Redundancy	12.2
CC(1/2)	0.998	0.745

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