8XZZ

Structure of a xylanase Xyl-1 M4 E175A in complex with xylobiose

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	2023-09-25
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.99987
Spacegroup name	P 1 21 1
Unit cell lengths	52.074, 137.540, 52.848
Unit cell angles	90.00, 97.83, 90.00

Refinement procedure

Resolution	24.270 - 1.720
R-factor	0.1617
Rwork	0.161
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wp4
RMSD bond length	0.006
RMSD bond angle	0.897
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.270	1.780
High resolution limit [Å]	1.720	1.720
Rmerge	0.051	0.152
Rmeas	0.060
Rpim	0.031
Number of reflections	73843	6968
<I/σ(I)>	21.3	13.45
Completeness [%]	95.5	90.6
Redundancy	3.9	4
CC(1/2)	0.997

Crystallization Conditions

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