1RF2

Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV4

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	2003-06-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9626
Spacegroup name	C 1 2 1
Unit cell lengths	102.235, 66.028, 78.642
Unit cell angles	90.00, 105.80, 90.00

Refinement procedure

Resolution	49.390 - 1.350
R-factor	0.13439
Rwork	0.132
R-free	0.17389
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3chb
RMSD bond length	0.012
RMSD bond angle	1.417
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	1.400
High resolution limit [Å]	1.350	1.350
Rmerge	0.081	0.591
Number of reflections	104314
<I/σ(I)>	13.5	1.8
Completeness [%]	94.2	69.3
Redundancy	3.5	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	16% PEG 8000, 50 mM NaCl, 100 mM Tris-HCl, 20mM MgCl2, and 2.3mM BV4, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K