9EWF

Cholera toxin B subunit in complex with fluorinated GM1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-17
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033210
Spacegroup name	P 4 21 2
Unit cell lengths	132.516, 132.516, 113.853
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.850 - 2.100
R-factor	0.1851
Rwork	0.183
R-free	0.22130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.717
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.21_5190)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.850	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.196	1.405
Rpim		0.418
Number of reflections	112970	4567
<I/σ(I)>	10.6
Completeness [%]	100.0	100
Redundancy	12.8
CC(1/2)	0.998	0.667

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M MES/Imidazole pH 7.5, 0.03M MgCl2, 0.03M CaCl2, 16% PEG1000, 12% PEG3350 and 10% MPD