8R06

CRYSTAL STRUCTURE OF THERMOANAEROBACTERIUM XYLANOLYTICUM GH116 BETA-GLUCOSIDASE WITH A COVALENTLY BOUND CYCLOPHELLITOL AZIRIDINE

Replaces:  5NCX

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	2016-09-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 2 21
Unit cell lengths	53.621, 83.295, 177.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.810 - 1.700
R-factor	0.15626
Rwork	0.155
R-free	0.18877
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.777
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.810	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.096	1.002
Rpim	0.044	0.456
Number of reflections	87708	4432
<I/σ(I)>	12.4
Completeness [%]	99.5
Redundancy	5.7
CC(1/2)	0.998	0.578

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.7	291	0.2 M ammonium sulfate, 20% PEG 3350, 0.1M BisTris