4OF1

crystal structure of toxin from staphylococcus aureus Mu50

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	200
Detector technology	CCD
Collection date	2012-07-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9794
Spacegroup name	P 61
Unit cell lengths	127.274, 127.274, 41.916
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	110.220 - 2.450
R-factor	0.16693
Rwork	0.164
R-free	0.22534
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	2.103
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	110.220	2.540
High resolution limit [Å]	2.450	2.450
Rmerge		0.410
Number of reflections	14620
<I/σ(I)>		0.189
Completeness [%]		100
Redundancy	15.5	16.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	25% w/v PEG 3350, 0.1 M Tris and 0.25 M lithium sulfate monohydrate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K