5SUX

Crystal Structure of ToxT from Vibrio Cholerae O395 bound to (E)-4-(8-methylnaphthalen-1-yl)but-3-enoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-02
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	40.520, 80.960, 84.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.245 - 2.000
R-factor	0.1907
Rwork	0.189
R-free	0.22960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.611
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall
Low resolution limit [Å]	42.250
High resolution limit [Å]	2.000
Number of reflections	2564
<I/σ(I)>	11.91
Completeness [%]	99.8
Redundancy	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	50% protein buffer: 20 mM Tris, 1 mM EDTA, 320 mM NaCl, pH 7.5 50% reservoir solution: 0.1 M MES pH 6.5 and 15% (w/v) PEG 400