3RIL

The acid beta-glucosidase active site exhibits plasticity in binding 3,4,5,6-tetrahydroxyazepane-based inhibitors: implications for pharmacological chaperone design for gaucher disease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Detector technology	CCD
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	109.217, 91.425, 152.659
Unit cell angles	90.00, 110.95, 90.00

Refinement procedure

Resolution	44.540 - 2.400
R-factor	0.17383
Rwork	0.171
R-free	0.23233
Structure solution method	Rigid Body Refinement
RMSD bond length	0.015
RMSD bond angle	1.805
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.0)
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall
Low resolution limit [Å]	44.540
High resolution limit [Å]	2.400
Number of reflections	100648
Redundancy	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	11-12% PEG 3350, 0.18-0.205 M ammonium sulfate, and 0.1 M acetate buffer, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K