9S75

Extracellular serine protease Jep from mouse-adapted S. aureus strain JSNZ in complex with inhibitor AEBSF

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-03-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.8
Spacegroup name	C 1 2 1
Unit cell lengths	272.143, 49.508, 67.304
Unit cell angles	90.00, 96.04, 90.00

Refinement procedure

Resolution	45.260 - 1.800
Rwork	0.220
R-free	0.26160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.928
Data reduction software	XDS (BUILT 20230630)
Data scaling software	XDS (BUILT 20230630)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.260	45.260	1.840
High resolution limit [Å]	1.800	9.180	1.800
Rmeas	0.093	0.066	0.416
Rpim	0.051	0.034	0.279
Number of reflections	78159	680	2396
<I/σ(I)>	10.1	16	2.5
Completeness [%]	93.9	98.6	50.4
Redundancy	5.6	6.7	3.1
CC(1/2)	0.997	0.997	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.15M ammonium iodide, 20% PEG 3350