8K7G

Crystal structure of human lysosomal alpha-galactosidase A in complex with (2R,3S,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-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	90.642, 90.642, 216.110
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.670 - 2.320
R-factor	0.1684
Rwork	0.166
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r47
RMSD bond length	0.006
RMSD bond angle	0.937
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	2.400
High resolution limit [Å]	2.320	2.320
Rmerge	0.123	0.594
Number of reflections	45211	4380
<I/σ(I)>	14.1
Completeness [%]	99.9
Redundancy	6.6

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