6P7R

Crystal structure of unsaturated fatty acid bound wild-type ToxT 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	2017-08-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	79.351, 47.128, 74.558
Unit cell angles	90.00, 98.17, 90.00

Refinement procedure

Resolution	28.300 - 1.800
R-factor	0.1814
Rwork	0.178
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gbg
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]	28.300	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.054	0.517
Rmeas	0.061	0.597
Rpim	0.030	0.295
Number of reflections	26994	1786
<I/σ(I)>	13	2.07
Completeness [%]	99.4	99.92
Redundancy	4.1	4
CC(1/2)	0.998	0.780

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