8XZY

Structure of a xylanase Xyl-1 M4 mutant E175A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-29
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.99987
Spacegroup name	P 1 21 1
Unit cell lengths	52.231, 137.536, 52.857
Unit cell angles	90.00, 97.66, 90.00

Refinement procedure

Resolution	23.290 - 1.750
R-factor	0.18301
Rwork	0.181
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.734
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.042	0.036	0.123
Rmeas	0.050	0.044	0.140
Rpim	0.026	0.025	0.065
Total number of observations	266971
Number of reflections	70638	7095	6664
<I/σ(I)>	26
Completeness [%]	95.8	95.2	90.4
Redundancy	3.8	3.1	4.1
CC(1/2)	0.997	0.996	0.988

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	295	0.2 M sodium formate, 0.1 M Bis-Tris propane 6.5, 20% PEG 3350