4ZYS

Crystal structure of an exotoxin 6 (SAV0422) from Staphylococcus aureus subsp. aureus Mu50 at 2.25 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-03
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.95369,0.97937,0.97913
Spacegroup name	P 21 21 21
Unit cell lengths	63.120, 64.020, 98.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.328 - 2.250
R-factor	0.193
Rwork	0.191
R-free	0.24040
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	XDS
Data scaling software	XSCALE (November 3, 2014 BUILT=20141118)
Phasing software	SHELX
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.328	29.328	2.330
High resolution limit [Å]	2.250	4.830	2.250
Rmerge	0.092	0.037	0.485
Rmeas	0.124	0.051	0.661
Total number of observations	67264
Number of reflections	19266	3634	2641
<I/σ(I)>	7.14	16	1.5
Completeness [%]	95.2	97	73.1
Redundancy	1.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	30% polyethylene glycol 6000, 0.1M citric acid pH 5.0