4TW1

Crystal structure of the octameric pore complex of the Staphylococcus aureus Bi-component Toxin LukGH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	135.497, 198.558, 179.535
Unit cell angles	90.00, 103.26, 90.00

Refinement procedure

Resolution	48.000 - 2.800
R-factor	0.2387
Rwork	0.238
R-free	0.29230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3B07 prepared using CHAINSAW
RMSD bond length	0.013
RMSD bond angle	1.796
Data reduction software	XDS (2.5.5)
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.188	48.188	2.950
High resolution limit [Å]	2.800	8.840	2.800
Rmerge		0.024	0.871
Rmeas	0.194
Rpim	0.109	0.017	0.591
Total number of observations	685808	19977	96878
Number of reflections	222018
<I/σ(I)>	10.1	41	1.7
Completeness [%]	97.9	94.4	95.4
Redundancy	3.1	2.9	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Drops consisted of 100 nl protein in 20 mM HEPES buffer pH 7.5 and 100 nl reservoir 30 mM MgCl2, 30 mM CaCl2, 0.1 M Na HEPES/MOPS buffer pH 7.5, 12.5 % v/v MPD, 12.5 % w/v PEG 1000, 12.5 % w/v PEG 3350. Crystals appeared after 7 days.