9QTE

Simkania negevensis CE-clan virulence factor SnCE1 wildtype

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	I 4
Unit cell lengths	105.645, 105.645, 122.086
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.100 - 2.821
Rwork	0.247
R-free	0.26870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.572
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.270	47.270	2.970
High resolution limit [Å]	2.820	8.920	2.820
Rmerge	0.228	0.103	0.941
Rmeas	0.247	0.112	1.073
Rpim	0.095	0.044	0.497
Number of reflections	15908	528	2058
<I/σ(I)>	8.9	18.1	2
Completeness [%]	98.4	99.4	89.1
Redundancy	12.9	11.8	7.5
CC(1/2)	0.992	0.996	0.569

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	0.18 M sodium malonate pH 5.0, 20% PEG 3350