4RGO

Structure of Staphylococcal Enterotoxin B bound to the neutralizing antibody 14G8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-14
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	84.576, 85.292, 115.017
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.650 - 1.800
R-factor	0.14433
Rwork	0.142
R-free	0.18903
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ENTRIES 1SE4 3ffd AND 3D9A
RMSD bond length	0.013
RMSD bond angle	1.403
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.082	0.561
Number of reflections	77133
<I/σ(I)>	38.5	1.8
Completeness [%]	99.3	89.9
Redundancy	12.4	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	80 mM sodium cacodylate, pH 6.5, 16% w/v PEG8000, 160 mM magnesium acetate, 20% v/v glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 298K