9OGX

Structure of full-length Streptococcus mutans GtfD active site mutant (D465A, D584A) in complex with sucrose

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	2022-09-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	83.441, 96.993, 181.557
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	75.930 - 2.850
R-factor	0.2801
Rwork	0.278
R-free	0.32558
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.854
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.440	3.000
High resolution limit [Å]	2.850	2.850
Rmerge	0.093	1.671
Rmeas	0.105	1.885
Rpim	0.047	0.841
Number of reflections	24970	3729
<I/σ(I)>	9.7	1.1
Completeness [%]	72.8	75.2
Redundancy	4.2	4.2
CC(1/2)	0.997	0.391

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	295	Molecular Dimensions condition LMB #44: 24% PEG3350, 2% PEG 400, 0.05M Hepes pH6.8, 0.15M NaCl; apo crystals were soaked with 50mM sucrose (final; 1M stock solution in water)