7SKL

Complex between S. aureus aureolysin and IMPI mutant I57I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 41
Unit cell lengths	68.080, 68.080, 166.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.080 - 1.600
Rwork	0.158
R-free	0.18780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ssb 1bqb
RMSD bond length	0.008
RMSD bond angle	1.757
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.100	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.050	1.069
Rpim	0.029	0.618
Number of reflections	99152	16384
<I/σ(I)>	14.2	1.8
Completeness [%]	99.7	99.4
Redundancy	4
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Best crystals of aureolysin in complex with IMPI mutant I57F were obtained at 20 dgrees with protein solutions consisting of 5 mg/mL of aureolysin and 2.9 mg/mL of IMPI (peptidase:inhibitor molar ratio of 1:2.5) in 50 mM Tris-HCl, 150 mM sodium chloride, 1.6 mM calcium chloride, 8.3 microM zinc chloride, pH 8.0, which was mixed with reservoir solution comprising 0.1 M Bis-Tris, 25% (w/v) PEG 3350, pH 5.5.