5SUW

Crystal Structure of ToxT from Vibrio Cholerae O395 bound to 3-(8-Methyl-1,2,3,4-tetrahydronaphthalen-1-yl)propanoic 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	40.310, 81.110, 83.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.925 - 2.300
R-factor	0.1717
Rwork	0.169
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gbg
RMSD bond length	0.007
RMSD bond angle	0.854
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall
Low resolution limit [Å]	41.930
High resolution limit [Å]	2.300
Number of reflections	12783
<I/σ(I)>	11.35
Completeness [%]	100.0
Redundancy	7.3

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