8QY3

Xylanase from Bacillus circulans mutant E78Q/F125A bound to xylotriose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-23
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.97
Spacegroup name	I 41 2 2
Unit cell lengths	80.838, 80.838, 131.543
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.180 - 1.240
R-factor	0.19709
Rwork	0.195
R-free	0.22986
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.626
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.180	1.260
High resolution limit [Å]	1.240	1.240
Number of reflections	61224	2953
<I/σ(I)>	7.9
Completeness [%]	99.1
Redundancy	1.9
CC(1/2)	0.998	0.612

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	22.5 %v/v PEGSB, 0.2 M LiSO4, 0.05 M Zn Acetate, 0.1 M BIS-TRIS, pH 7.5