5LZH

Cholera toxin classical B-pentamer in complex with inhibitor PC262

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.991872
Spacegroup name	C 1 2 1
Unit cell lengths	101.736, 66.063, 76.389
Unit cell angles	90.00, 105.67, 90.00

Refinement procedure

Resolution	73.550 - 1.130
R-factor	0.19895
Rwork	0.197
R-free	0.22862
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3chb
RMSD bond length	0.027
RMSD bond angle	2.501
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.000	1.190
High resolution limit [Å]	1.130	1.130
Rmerge	0.073
Number of reflections	135800
<I/σ(I)>	6.87	0.73
Completeness [%]	73.7	13.9
Redundancy	2.8	1.7
CC(1/2)	0.997	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M MES/Imidazole pH 6.5, 8% PEG1000, 8% PEG 3350, 8% MPD, 0.03 M divalent cations