8DAX

New insights into the P186 flip and oligomeric state of Staphylococcus aureus exfoliative toxin E: implications for the exfoliative mechanism

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-23
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.45870
Spacegroup name	P 43 21 2
Unit cell lengths	97.744, 97.744, 116.657
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.920 - 1.610
R-factor	0.2158
Rwork	0.214
R-free	0.24790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c2z
RMSD bond length	0.011
RMSD bond angle	1.776
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.920	48.920	1.710
High resolution limit [Å]	1.610	4.820	1.610
Rmerge	0.075	0.039	2.322
Rmeas	0.078	0.041	2.419
Total number of observations	1847423
Number of reflections	138763	5216	22454
<I/σ(I)>	17.85	69.15	0.95
Completeness [%]	100.0	99.8	99.9
Redundancy	13.314	14.943	12.74
CC(1/2)	1.000	0.999	0.455

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	4 M Sodium Formate