8GER

E. eligens 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	2020-12-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 64 2 2
Unit cell lengths	179.415, 179.415, 134.544
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.910 - 2.400
R-factor	0.2351
Rwork	0.234
R-free	0.26350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.876
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.910	2.500
High resolution limit [Å]	2.400	2.400
Rmerge	0.111	1.113
Rmeas	0.118	1.196
Rpim	0.038	0.430
Number of reflections	50164	4779
<I/σ(I)>	13.67	1.11
Completeness [%]	99.6	96.8
Redundancy	9.4	7.3
CC(1/2)	0.982	0.613

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	10% PEG400 and 0.1 M sodium acetate pH 5.0