5I4D

1.75 Angstrom Crystal Structure of Superantigen-like Protein, Exotoxin from Staphylococcus aureus, in Complex with Sialyl-LewisX.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 2
Unit cell lengths	85.975, 166.881, 34.144
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.940 - 1.750
R-factor	0.16287
Rwork	0.161
R-free	0.20177
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB-4RCO
RMSD bond length	0.010
RMSD bond angle	1.546
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.091	0.622
Number of reflections	50461
<I/σ(I)>	19.5	3.1
Completeness [%]	100.0	100
Redundancy	7.3	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	292	Protein: 6.1 mg/ml, 0.5M Sodium chloride, 0.01M Tris-HCL (pH 8.3), 2mM Sialyl-LewisX;Screen: JCSG+ (A3), 0.18M tri-Ammonium citrate, 20% (w/v) PEG3350.