5O0S

Crystal structure of txGH116 (beta-glucosidase from Thermoanaerobacterium xylolyticum) in complex with unreacted beta Cyclophellitol Cyclosulfate probe ME711

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	178.170, 53.731, 83.138
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.390 - 1.160
R-factor	0.14009
Rwork	0.139
R-free	0.16298
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fjs
RMSD bond length	0.016
RMSD bond angle	1.785
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.390	1.180
High resolution limit [Å]	1.160	1.160
Rmerge	0.072	2.090
Rpim	0.040	1.140
Number of reflections	275502	13526
<I/σ(I)>	11.3	1
Completeness [%]	100.0	100
Redundancy	7.9	7.5
CC(1/2)	0.999	0.515

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	100 mM MES pH 6.5 0.2 M Ammonium Sulfate 16% PEG 3350