7TOG

Crystal structure of carbohydrate esterase PbeAcXE, apoenzyme

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	57.690, 42.580, 76.840
Unit cell angles	90.00, 108.29, 90.00

Refinement procedure

Resolution	28.780 - 1.350
R-factor	0.1517
Rwork	0.150
R-free	0.17950
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	1.547
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.780	1.390
High resolution limit [Å]	1.350	1.350
Rmerge	0.106	1.282
Rpim	0.035	0.515
Number of reflections	77721	5628
<I/σ(I)>	11.7	1.4
Completeness [%]	99.5	98.7
Redundancy	8.9	7
CC(1/2)	0.997	0.562

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	70 mM xylose, 0.1 M Tris pH 8.5, 0.2 M sodium acetate, and 30% (w/v) PEG4K