8FK4

Structure of the catalytic domain of Streptococcus mutans GtfB complexed to acarbose in orthorhombic space group P21212

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 2
Unit cell lengths	299.312, 215.766, 219.334
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.882 - 3.250
R-factor	0.2252
Rwork	0.224
R-free	0.25510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.543
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.440	3.310
High resolution limit [Å]	3.250	3.250
Rmerge	0.184
Rmeas	0.199
Rpim	0.076	0.972
Number of reflections	222519	10910
<I/σ(I)>	7.4	1
Completeness [%]	99.9
Redundancy	6.8	7.1
CC(1/2)	0.996	0.394

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	2 M ammonium sulfate, 0.1 M Bis-Tris; the complex was obtained by co-crystallization with a 1:10 molar ratio of acarbose (final concentration 1-2 mM)