8OXS

Cholera holotoxin variant (chimera with E. coli heat-labile enterotoxin, 4 C-terminal substitutions)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-15
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.87313
Spacegroup name	P 1 21 1
Unit cell lengths	60.295, 89.610, 141.094
Unit cell angles	90.00, 98.19, 90.00

Refinement procedure

Resolution	48.900 - 1.600
Rwork	0.193
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.445
Data reduction software	XDS (Jan 10, 2022 BUILT=20220110)
Data scaling software	XDS (Jan 10, 2022 BUILT=20220110)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.900	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.180	1.000
Rmeas	0.196	1.000
Rpim	0.076	1.000
Number of reflections	195625	9617
<I/σ(I)>	6.6	0.6
Completeness [%]	99.9	99.7
Redundancy	6.7	6.1
CC(1/2)	0.995	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	Crystallization mix: 20% w/v PEG 6K 0.1 M HEPES pH 7.0 0.2 M NH4Cl Protein storage buffer: 0.05 M Tris/HCl pH 7.5 0.2 M NaCl 0.05 M D-(+)-galactose