9VZO

Crystal structure of ShosA from E. coli KTE181

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	291.15
Detector technology	PIXEL
Collection date	2024-10-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97861
Spacegroup name	P 43 21 2
Unit cell lengths	69.607, 69.607, 119.958
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.220 - 2.267
R-factor	0.202876743702
Rwork	0.197
R-free	0.25536
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.961
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.210	2.390
High resolution limit [Å]	2.267	2.270
Rmerge	0.111
Rpim	0.031
Number of reflections	12895	1364
<I/σ(I)>	27.6
Completeness [%]	90.8
Redundancy	13.3
CC(1/2)	0.999	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.15 M DL-Malic acid pH 7.0, 0.1 M Imidazole pH 7.0, 22% v/v Polyethylene glycol monomethyl ether 550