6E0U

Staphylococcus pseudintermedius exfoliative toxin EXI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2018-06-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	66.230, 82.130, 99.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.355 - 2.750
R-factor	0.2864
Rwork	0.284
R-free	0.32560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qtf
RMSD bond length	0.003
RMSD bond angle	0.854
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.355	63.355	2.820
High resolution limit [Å]	2.750	12.300	2.750
Rmerge	0.084	0.060	0.296
Rmeas	0.093	0.066	0.347
Total number of observations	86124
Number of reflections	14511	197	1004
<I/σ(I)>	12.38	23.13	2.32
Completeness [%]	99.0	97.5	95.7
Redundancy	5.935	5.152	3.548
CC(1/2)	0.996	0.996	0.956

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	200 mM ammonium sulfate, 100 mM Tris, pH 8.5, 25% PEG3350