8QEF

A carbohydrate esterase family 15 (CE15) glucuronoyl esterase from Phocaeicola ATCC 8482 bound to novel ligand.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	74.215, 59.163, 87.163
Unit cell angles	90.00, 101.44, 90.00

Refinement procedure

Resolution	85.430 - 2.160
R-factor	0.18236
Rwork	0.179
R-free	0.25151
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.483
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.430	2.350
High resolution limit [Å]	2.160	2.160
Number of reflections	28249	1413
<I/σ(I)>	6.7
Completeness [%]	93.0
Redundancy	6.8
CC(1/2)	0.986	0.476

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M MES pH 6.0, 20 mM NaCl, and 20-24% (w/v) PEG 6000, soaked in 0.25 M neutralised galacturonic acid.