5OST

Beta-glucosidase from Thermoanaerobacterium xylolyticum GH116 in complex with Gluco-1H-imidazole

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	2017-03-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 2
Unit cell lengths	177.617, 54.090, 83.559
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.970 - 2.100
R-factor	0.20224
Rwork	0.200
R-free	0.25094
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvu
RMSD bond length	0.016
RMSD bond angle	1.711
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.760	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.318	1.630
Rpim	0.126	0.640
Number of reflections	36706	3567
<I/σ(I)>	5.5	2
Completeness [%]	99.9	99.7
Redundancy	7.6	7.5
CC(1/2)	0.949	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	PEG 3350, ammonium sulphate, Bis-tris