6F9H

Crystal structure of Barley Beta-Amylase complexed with 4-S-alpha-D-glucopyranosyl-(1,4-dideoxy-4-thio-nojirimycin)

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 PILATUS3 S 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 2
Unit cell lengths	73.520, 99.110, 65.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.050 - 1.900
R-factor	0.1674
Rwork	0.165
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xfr
RMSD bond length	0.011
RMSD bond angle	1.372
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.050	59.050	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.078	0.023	1.058
Rmeas	0.089	0.026	1.212
Rpim	0.042	0.013	0.568
Number of reflections	36512	435	2662
<I/σ(I)>	12.1
Completeness [%]	96.3	89.3	95.8
Redundancy	4.3	4	4.3
CC(1/2)	0.997	0.998	0.395

Crystallization Conditions

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