6F9J

Crystal structure of Barley Beta-Amylase complexed with 4-O-alpha-D-mannopyranosyl-(1-deoxynojirimycin)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 2
Unit cell lengths	73.200, 99.320, 64.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.200 - 1.670
R-factor	0.1636
Rwork	0.162
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xfr
RMSD bond length	0.011
RMSD bond angle	1.425
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.200	73.200	1.710
High resolution limit [Å]	1.670	7.470	1.670
Rmerge	0.059	0.028	1.041
Rmeas	0.063	0.030	1.123
Rpim	0.021	0.011	0.402
Number of reflections	54088	675	4016
<I/σ(I)>	18.9
Completeness [%]	98.0	94.6	99.2
Redundancy	8	7.2	7.5
CC(1/2)	0.999	0.998	0.631

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	15% Polyacrylate, 100 mM Tris pH 8