4RCO

1.9 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-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	33.983, 88.904, 153.839
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.100 - 1.900
R-factor	0.17389
Rwork	0.172
R-free	0.21447
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ury
RMSD bond length	0.010
RMSD bond angle	1.529
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.065	0.459
Number of reflections	37801
<I/σ(I)>	26.1	3.9
Completeness [%]	99.7	100
Redundancy	7.1	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	Protein: 6.6 mg/ml, 0.25 M Sodium chloride, 0.01 M Tris-HCL buffer pH(8.3), 2.4mM LewisX, 5mM BME; Screen: JCSG+ (G6), 0.24M Sodium malonate (pH 7.0), 20%(w/v) PEG 3350., VAPOR DIFFUSION, SITTING DROP, temperature 295K