8K7K

Crystal structure of human lysosomal alpha-galactosidase A in complex with (2R,3S,4R,5R)-2,5-bis(hydroxymethyl)-1-methylpyrrolidine-3,4-diol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2022-03-25
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	P 32 2 1
Unit cell lengths	90.399, 90.399, 216.201
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.590 - 2.000
R-factor	0.1535
Rwork	0.152
R-free	0.18640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r47
RMSD bond length	0.009
RMSD bond angle	0.969
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.121	0.942
Number of reflections	69920	6866
<I/σ(I)>	20.8
Completeness [%]	100.0
Redundancy	12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	100 mM Tris-HCl buffer 7.2, 25% PEG4000 and 200 mM ammonium sulfate