8GUU

Crystal structure of pilus-specific sortase C mutant from Streptococcus sanguinis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97242
Spacegroup name	H 3 2
Unit cell lengths	139.455, 139.455, 104.692
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	69.820 - 2.008
R-factor	0.1848
Rwork	0.183
R-free	0.21408
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8gr6
RMSD bond length	0.004
RMSD bond angle	1.068
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.820	2.043
High resolution limit [Å]	2.008	2.008
Rmerge	0.088	1.039
Rpim	0.026	0.348
Number of reflections	24438	12862
<I/σ(I)>	15.9	2.2
Completeness [%]	93.3
Redundancy	11.8	9.9
CC(1/2)	0.999	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	295	100 mM Sodium Acetate pH 5.5, 200 mM Ammonium sulphate, and 10 % PEG 2000MME.