8BOZ

structure of the Adherent-Invasive Escherichia coli Tle3/Tli3 T6SS effector/immunity complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	67.860, 449.070, 116.230
Unit cell angles	90.00, 93.18, 90.00

Refinement procedure

Resolution	48.740 - 3.600
R-factor	0.2344
Rwork	0.233
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold model
RMSD bond length	0.003
RMSD bond angle	0.591
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.750	3.640
High resolution limit [Å]	3.600	3.600
Number of reflections	78970	5814
<I/σ(I)>	4.5
Completeness [%]	98.9
Redundancy	3.9
CC(1/2)	0.976	0.383

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Tle3AIEC-Tli3AIEC crystals were obtained using a reservoir solution consisting of 20% v/v PEG 3350. Bis Tris propane pH 6.5, 0.2 M sodium acetate trihydrate after 44 days at 293 K.