6MOZ

Structure of acid-beta-glucosidase in complex with an aromatic pyrrolidine iminosugar inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-02-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	110.280, 285.010, 91.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.800 - 2.100
R-factor	0.2005
Rwork	0.200
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nsx
RMSD bond length	0.007
RMSD bond angle	0.861
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX ((1.11.1_2575))
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.800	2.120
High resolution limit [Å]	2.100	2.100
Rmerge	0.109	0.615
Rmeas	0.113	0.638
Rpim	0.030	0.169
Number of reflections	84382
<I/σ(I)>	15.4
Completeness [%]	99.8	99.8
Redundancy	13.8	14.2
CC(1/2)	0.999	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	HEPES pH 7.5, monobasic sodium phosphate and monobasic potassium phosphate