6JGR

Crystal structure of barley exohydrolaseI W434Y in complex with 4'-nitrophenyl thiolaminaribioside

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	100.471, 100.471, 179.807
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.850 - 2.250
R-factor	0.16495
Rwork	0.163
R-free	0.20751
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wli
RMSD bond length	0.018
RMSD bond angle	1.990
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]	87.710	2.300
High resolution limit [Å]	2.250	2.250
Rmerge	0.158	0.875
Number of reflections	42365	111351
<I/σ(I)>	26.4
Completeness [%]	99.8
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