7P8U

Crystal Structure of leukotoxin LukE from Staphylococcus aureus in complex with p-cresyl sulfate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-31
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96545
Spacegroup name	P 21 21 21
Unit cell lengths	62.583, 73.488, 79.338
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.650 - 1.600
R-factor	0.1825
Rwork	0.181
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7p8t
RMSD bond length	0.009
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.650	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	48967	2360
<I/σ(I)>	15.5
Completeness [%]	99.3
Redundancy	3.4
CC(1/2)	0.996	0.624

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.1 M Imidazole.HCl pH 8.0, 30% (w/v) MPD, 10% (w/v) PEG 4000