6LBB

Crystal structure of barley exohydrolaseI W434A mutant in complex with 4I,4III,4V-S-trithiocellohexaose

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	100.565, 100.565, 182.306
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.240 - 1.800
R-factor	0.1381
Rwork	0.137
R-free	0.16130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wli
RMSD bond length	0.024
RMSD bond angle	2.268
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]	88.060	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.067	0.067
Number of reflections	82693	5959
<I/σ(I)>	43.2
Completeness [%]	99.8
Redundancy	24.1

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