9SVZ

The structure of S. aureus alpha-hemolysin in complex with a bicyclic peptide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 1
Unit cell lengths	53.839, 59.041, 72.473
Unit cell angles	71.15, 86.36, 70.58

Refinement procedure

Resolution	50.770 - 2.400
R-factor	0.16414
Rwork	0.161
R-free	0.21467
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.502
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0431)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.770	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.093	0.535
Rmeas	0.110	0.626
Rpim	0.057	0.323
Total number of observations		12100
Number of reflections	30721	3250
<I/σ(I)>	8.2	2.4
Completeness [%]	98.7
Redundancy	3.6	3.7
CC(1/2)	0.995	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	290.15	Protein buffer:30mM HEPES pH 7.6, 150mM NaCl and 1mM TCEP. Crystallisation buffer: 0.2M calcium chloride dihydrate, 0.1M sodium acetate and 20% (w/v) PEG6000.