7TOH

Crystal structure of carbohydrate esterase PbeAcXE, in complex with MeGlcpA-Xylp

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-16
Detector	RAYONIX MX-300
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	57.610, 42.810, 76.700
Unit cell angles	90.00, 108.44, 90.00

Refinement procedure

Resolution	28.530 - 1.260
R-factor	0.1363
Rwork	0.135
R-free	0.16900
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.373
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	HKL-3000
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.530	1.290
High resolution limit [Å]	1.260	1.260
Rmerge	0.104	1.467
Rpim	0.030	0.583
Number of reflections	93487	6513
<I/σ(I)>	13.6	1.2
Completeness [%]	97.4	92.4
Redundancy	11.8	7.2
CC(1/2)	0.998	0.557

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	20 mM acetylated xylooligosaccharides, 0.1 M Tris pH 6.5 and 20% (w/v) PEG 3350