9QTF

Simkania negevensis CE-clan virulence factor SnCE1 C256A catalytically inactive mutant

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	2022-09-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.8856
Spacegroup name	P 1 21 1
Unit cell lengths	78.626, 151.173, 80.777
Unit cell angles	90.00, 105.07, 90.00

Refinement procedure

Resolution	48.550 - 2.205
Rwork	0.155
R-free	0.19060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.636
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]	48.550	48.550	2.240
High resolution limit [Å]	2.200	11.870	2.200
Rmerge	0.108	0.056	1.715
Rmeas	0.128	0.066	2.248
Rpim	0.067	0.035	1.428
Number of reflections	87960	607	2103
<I/σ(I)>	9.7	26.1	0.6
Completeness [%]	96.0	98	44.3
Redundancy	6.9	6.2	3.5
CC(1/2)	0.998	0.997	0.309

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.6 M sodium chloride, 0.1 M MES pH 6.5, 20% PEG 4000