8SSM

Citrobacter rodentium contact dependent growth inhibition (CDI) toxin (CdiA-CT) and immunity (CdiI) complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	110
Detector technology	PIXEL
Collection date	2022-06-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	79.349, 114.410, 114.639
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.050 - 2.480
R-factor	0.1918
Rwork	0.187
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8SSK + AlphaFold model
RMSD bond length	0.002
RMSD bond angle	0.533
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.050	2.530
High resolution limit [Å]	2.480	2.480
Rmerge	0.105	0.805
Rmeas	0.124	0.948
Rpim	0.066	0.496
Number of reflections	18868	2119
<I/σ(I)>	13.1	2.3
Completeness [%]	100.0	100
Redundancy	6.6	6.9
CC(1/2)	0.997	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	0.1 M Tris, pH 8.5, 0.2 M sodium chloride, 25% PEG3350