8HJ8

Crystal structure of barley exohydrolase isoform ExoI E220A mutant in complex with 2-deoxy-2-fluoro-D-glucopyranosides

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-03
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	100.500, 100.500, 182.689
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.060 - 1.950
R-factor	0.14572
Rwork	0.144
R-free	0.18406
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wli
RMSD bond length	0.029
RMSD bond angle	2.512
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (7.0.005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.060	2.000
High resolution limit [Å]	1.950	1.950
Number of reflections	64687	64687
<I/σ(I)>	38.7
Completeness [%]	100.0
Redundancy	28.2
CC(1/2)	0.997	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	1.7 M ammonium sulfate, 75 mM HEPES-NaOH buffer, pH 7, containing 7.5 mM sodium acetate and 1.2% (w/v) PEG 400