6PB9

Crystal structure of unsaturated fatty acid bound ToxT K231A from Vibrio cholerae strain SCE256

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	79.298, 46.858, 74.379
Unit cell angles	90.00, 98.22, 90.00

Refinement procedure

Resolution	28.210 - 2.109
R-factor	0.2342
Rwork	0.229
R-free	0.28030
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.210	2.185
High resolution limit [Å]	2.109	2.109
Rmerge	0.072	0.687
Rmeas	0.078	0.744
Rpim	0.030	0.282
Number of reflections	15481	963
<I/σ(I)>	14.54	2.36
Completeness [%]	98.0	92.81
Redundancy	6.7	6.6
CC(1/2)	0.999	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Sodium citrate tribasic dihydrate, 20% w/v Polyethylene glycol 3,350