8QF8

GH146 beta-L-arabinofuranosidase from Bacteroides thetaioatomicron in complex with beta-l-arabinofurano cyclophellitol aziridine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97623
Spacegroup name	P 21 21 21
Unit cell lengths	93.840, 98.549, 196.584
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.899 - 2.400
Rwork	0.190
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.259
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.900	55.900	2.450
High resolution limit [Å]	2.400	11.760	2.400
Rmerge	0.101	0.029	1.138
Rmeas	0.109	0.032	1.237
Rpim	0.041	0.013	0.481
Number of reflections	72064	773	5308
<I/σ(I)>	16.8
Completeness [%]	100.0
Redundancy	13.7	12.1	12.7
CC(1/2)	0.994	0.991	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	15-17% PEG 3350, MES pH 6.25-6.5, 0.2M ammonium formate, seeding from similar conditions