6F9L

Crystal structure of Barley Beta-Amylase complexed with 3-Deoxy-3-fluoro-maltose

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	73.080, 99.410, 64.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.760 - 1.770
R-factor	0.1611
Rwork	0.159
R-free	0.19920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xfr
RMSD bond length	0.012
RMSD bond angle	1.481
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]	64.760	64.760	1.820
High resolution limit [Å]	1.770	7.920	1.770
Rmerge	0.065	0.027	1.041
Rmeas	0.074	0.031	1.178
Rpim	0.034	0.015	0.540
Number of reflections	46468	613	3331
<I/σ(I)>	13.1
Completeness [%]	99.5	99.2	98
Redundancy	4.6	4	4.6
CC(1/2)	0.998	0.999	0.574

Crystallization Conditions

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