8GET

R. hominis 2 beta-glucuronidase bound to norquetiapine-glucuronide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	100.466, 146.290, 281.432
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.050 - 2.900
R-factor	0.2251
Rwork	0.224
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.610
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	phenix.refine (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.050	3.004
High resolution limit [Å]	2.900	2.900
Rmerge	0.067	0.585
Rmeas	0.095	0.827
Rpim	0.067	0.585
Number of reflections	82560	8379
<I/σ(I)>	8.69	1.27
Completeness [%]	89.0
Redundancy	1.9
CC(1/2)	0.995	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.17 M Ammonium Acetate, 0.085M Sodium Citrate:HCl, pH 5.6 and 25.5 % (w/v) PEG 4000, 15 % (v/v) glycerol