8QY0

Xylanase from Bacillus circulans mutant E78Q/Y69A bound to xylotriose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-26
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	79.810, 79.810, 133.989
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.370 - 1.900
R-factor	0.16628
Rwork	0.165
R-free	0.19731
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.417
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.570	1.940
High resolution limit [Å]	1.900	1.900
Number of reflections	34748	2183
<I/σ(I)>	8.4
Completeness [%]	99.8
Redundancy	1.9
CC(1/2)	0.995	0.641

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	25 %v/v PEGSB, 0.2 M LiSO4, 0.05 M Zn Acet, 0.1 M BIS-TRIS 7.5 pH