5NPF

Crystal structure of txGH116 (beta-glucosidase from Thermoanaerobacterium xylolyticum) in complex with beta Cyclophellitol Cyclosulfate probe ME594

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 21 21 2
Unit cell lengths	178.180, 53.810, 83.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.570 - 1.380
R-factor	0.12724
Rwork	0.125
R-free	0.16050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvu
RMSD bond length	0.016
RMSD bond angle	1.740
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]	53.810	1.420
High resolution limit [Å]	1.380	1.380
Rmerge	0.069	0.968
Rpim	0.030	0.590
Number of reflections	163829	11276
<I/σ(I)>	15.1	1.3
Completeness [%]	99.3	93.5
Redundancy	6.1	3.1
CC(1/2)	0.999	0.508

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.2 M Ammonium Sulfate, 23% PEG 3000, 0.1 M MES pH 5.5