3R2I

Crystal Structure of Superantigen-like Protein, Exotoxin SACOL0473 from Staphylococcus aureus subsp. aureus COL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97917
Spacegroup name	P 43 21 2
Unit cell lengths	62.614, 62.614, 129.075
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 2.300
R-factor	0.1923
Rwork	0.189
R-free	0.25482
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qej
RMSD bond length	0.016
RMSD bond angle	1.918
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	BALBES
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.330	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.096	0.444
Number of reflections	12065
<I/σ(I)>	26.1	2.5
Completeness [%]	99.6	94.6
Redundancy	6.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	protein at 7.3 mg/ml 0.25 NaCl, 0.01 M Tris pH 8.3 screen:Classics II, H1, 0.2M MgCl, 0.1M Tris pH 8.5, 25% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 295K