3EFX

Novel binding site identified in a hybrid between cholera toxin and heat-labile enterotoxin, 1.9A crystal structure reveals the details

Replaces:  2NZGReplaces:  1TL0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I711
Synchrotron site	MAX II
Beamline	I711
Temperature [K]	100
Detector technology	CCD
Detector	MAR CCD 165 mm
Wavelength(s)	0.97
Spacegroup name	C 1 2 1
Unit cell lengths	110.200, 70.100, 137.400
Unit cell angles	90.00, 92.90, 90.00

Refinement procedure

Resolution	19.440 - 1.940
R-factor	0.18359
Rwork	0.181
R-free	0.23179
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eei
RMSD bond length	0.012
RMSD bond angle	1.387
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.440	1.990
High resolution limit [Å]	1.940	1.940
Rmerge	0.056
Number of reflections	74812
<I/σ(I)>	19.6
Completeness [%]	96.0	92.94
Redundancy	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	23-24% PEG 3350, 0.25-0.3M CALCIUM CHLORIDE, 20% GLYCEROL, pH 7.50, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	23-24% PEG 3350, 0.25-0.3M CALCIUM CHLORIDE, 20% GLYCEROL, pH 7.50, VAPOR DIFFUSION, HANGING DROP, temperature 298K