3WLL

Crystal structure of barley beta-D-glucan glucohydrolase isoenzyme EXO1 in complex with PEG400

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-12
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	100.268, 100.268, 181.695
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.330 - 1.800
R-factor	0.16205
Rwork	0.161
R-free	0.19051
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ieq
RMSD bond length	0.011
RMSD bond angle	1.253
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0011)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.710	1.850
High resolution limit [Å]	1.800	1.800
Rmerge		0.990
Number of reflections	81336
<I/σ(I)>		1.1
Completeness [%]	99.2	97.4

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