3AIW

Crystal structure of beta-glucosidase in rye complexed with 2-deoxy-2-fluoroglucoside and dinitrophenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-6A
Synchrotron site	Photon Factory
Beamline	BL-6A
Temperature [K]	95
Detector technology	CCD
Collection date	2006-10-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97800
Spacegroup name	P 41 3 2
Unit cell lengths	194.686, 194.686, 194.686
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.18728
Rwork	0.186
R-free	0.21172
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dga
RMSD bond length	0.036
RMSD bond angle	2.055
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.700	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.104	0.464
Number of reflections	49758
<I/σ(I)>	6.7	1.7
Completeness [%]	100.0	100
Redundancy	21.6	21.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	20mM HEPES, 1M LiSO4, 150mM NaCl, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K