1RD9

Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2003-05-16
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	101.983, 66.072, 77.818
Unit cell angles	90.00, 105.84, 90.00

Refinement procedure

Resolution	37.530 - 1.440
R-factor	0.13394
Rwork	0.131
R-free	0.18357
RMSD bond length	0.013
RMSD bond angle	1.464
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.500
High resolution limit [Å]	1.440	1.440
Rmerge	0.083	0.567
Number of reflections	81971
<I/σ(I)>	14.4	1.9
Completeness [%]	92.4	73.3
Redundancy	3.6	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	38% PEG 300, 50 mM NaCl, 100 mM Tris-HCl, and 2.3mM BV2, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K