8C7F

Crystal structure of beta-xylosidase mutant (D281N, E517Q) from Thermotoga maritima in complex with xylopentaose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	175
Detector technology	PIXEL
Collection date	2022-12-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 2 21
Unit cell lengths	98.350, 100.890, 179.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.445 - 1.520
Rwork	0.164
R-free	0.18850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.591
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.445	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.097	0.030
Rmeas	0.114	0.036
Rpim	0.060	0.019
Number of reflections	272231	13322
<I/σ(I)>	9.6
Completeness [%]	99.9
Redundancy	6.9	6.3
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	293	3% polyethylene glycol 8000, 48% 2-methyl-2,4-pentanediol, 0.1 M sodium cacodylate pH 5.9