6JGO

Crystal structure of barley exohydrolaseI W434H 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	100.266, 100.266, 181.789
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.380 - 1.950
R-factor	0.14196
Rwork	0.141
R-free	0.16892
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wli
RMSD bond length	0.020
RMSD bond angle	2.150
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]	87.800	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.118	0.847
Number of reflections	64595	125703
<I/σ(I)>	32
Completeness [%]	99.9
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