6JGB

Crystal structure of barley exohydrolaseI W286F mutant in complex with methyl 6-thio-beta-gentiobioside

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	2012-11-22
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	100.828, 100.828, 181.085
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.400 - 1.470
R-factor	0.147
Rwork	0.146
R-free	0.16310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wli
RMSD bond length	0.027
RMSD bond angle	2.668
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.090	1.510
High resolution limit [Å]	1.470	1.470
Rmerge	0.073	0.073
Number of reflections	149649	10847
<I/σ(I)>	30.7
Completeness [%]	99.5
Redundancy	29

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	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