8FJC

Structure of the catalytic domain of Streptococcus mutans GtfB complexed to acarbose in tetragonal space group P4322

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	2019-06-11
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.0000
Spacegroup name	P 43 2 2
Unit cell lengths	149.546, 149.546, 303.085
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.715 - 2.500
R-factor	0.188
Rwork	0.186
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.241
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]	86.720	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.252
Rmeas	0.266
Rpim	0.084	0.595
Number of reflections	119150	5822
<I/σ(I)>	9.3	1.8
Completeness [%]	100.0	100
Redundancy	10.2	10.8
CC(1/2)	0.990	0.446

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	2 M ammonium sulfate, 0.1 M Bis-Tris; tetragonal apo crystals were soaked with acarbose at a 1:10 molar ratio for 5-10 mins (stock solution of 100 mM in water; final concentration 1-2 mM)