3WLK

Crystal structure of barley beta-D-glucan glucohydrolase isoenzyme EXO1 in complex with 4-deoxy-glucose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-ID-B
Synchrotron site	APS
Beamline	14-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2005-11-12
Detector	MARRESEARCH
Wavelength(s)	1.12714
Spacegroup name	P 43 21 2
Unit cell lengths	100.564, 100.564, 181.758
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.050 - 1.800
R-factor	0.15137
Rwork	0.150
R-free	0.17420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ieq
RMSD bond length	0.013
RMSD bond angle	1.327
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.050	1.860
High resolution limit [Å]	1.800	1.800
Rmerge		0.990
Number of reflections	88188
<I/σ(I)>		1.3
Completeness [%]	99.5	99

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	75mM HEPES-NaOH pH7.0 buffer, 1.2% PEG 400, 1.7M ammonium sulphate , VAPOR DIFFUSION, HANGING DROP, temperature 277K