8GEO

E. eligens beta-glucuronidase bound to 3-OH-desloratidine-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	2021-10-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 64 2 2
Unit cell lengths	180.066, 180.066, 133.826
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.450 - 2.890
R-factor	0.2218
Rwork	0.219
R-free	0.25930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.540
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.450	2.990
High resolution limit [Å]	2.890	2.890
Rmerge	0.030	0.273
Rmeas	0.043	0.430
Rpim	0.030	0.273
Number of reflections	29159	5726
<I/σ(I)>	13.9	2.37
Completeness [%]	99.9	100
Redundancy	2	2
CC(1/2)	0.999	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.07 M Sodium cacodylate trihydrate, pH 6.5, 0.98 M sodium acetate trihydrate, and 30 % (v/v) glycerol