8QME

Structural characterization of beta-xyloxidase XynB2 from Geobacillus stearothermophilus CECT43

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-18
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9763
Spacegroup name	P 1
Unit cell lengths	81.121, 97.514, 107.400
Unit cell angles	107.45, 98.48, 106.55

Refinement procedure

Resolution	81.670 - 2.250
R-factor	0.1795
Rwork	0.178
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rhh
RMSD bond length	0.002
RMSD bond angle	0.554
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.080	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.100	0.590
Rmeas	0.141	0.835
Rpim	0.100	0.590
Total number of observations	235632	11351
Number of reflections	134250	6524
<I/σ(I)>	3.6	0.8
Completeness [%]	97.2
Redundancy	1.8	1.7
CC(1/2)	0.984	0.558

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	5	293	Sodium Acetate 0.1M pH 5.0, Ammonium Sulphate 2.8M