5BX3

Crystal structure of Thermoanaerobacterium xylanolyticum GH116 beta-glucosidase with deoxynojirimycin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-22
Detector	RAYONIX MX-300
Wavelength(s)	0.9
Spacegroup name	P 21 21 2
Unit cell lengths	177.309, 54.662, 83.078
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.960
R-factor	0.14842
Rwork	0.147
R-free	0.17679
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvu
RMSD bond length	0.009
RMSD bond angle	1.348
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	1.960	1.960
Rmerge	0.078	0.288
Number of reflections	58660
<I/σ(I)>	28.4	10.2
Completeness [%]	99.3	99.3
Redundancy	6.7	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	288	0.14 M Ammonium Sulfate, 21% PEG 3000, 0.1 M MES