8T88

FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, Oxadiazolone JJ004 bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	46.743, 74.271, 73.638
Unit cell angles	90.00, 91.70, 90.00

Refinement procedure

Resolution	39.990 - 1.540
R-factor	0.1579
Rwork	0.157
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.077
Data reduction software	XDS
Data scaling software	Aimless (0.7.8)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.990	1.560
High resolution limit [Å]	1.540	1.540
Rmerge	0.037	1.051
Rmeas	0.041	1.166
Rpim	0.018	0.498
Total number of observations	390181	18405
Number of reflections	73321	3543
<I/σ(I)>	17.5	1.3
Completeness [%]	98.0
Redundancy	5.3	5.2
CC(1/2)	1.000	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289.15	13 uL 19 mg/mL FphE (10 mM HEPES pH 7.5, 10 0mM NaCl) were mixed with 5 uL JJ004 (10 mM in DMSO) and incubated at 18C overnight. 0.15 uL FphE-JJ004 solution was mixed with 0.2 uL of reservoir solution. Sitting drop reservoir contained 25 uL of 0.18 M Magnesium chloride, 0.1 M Tris pH 8.5, 22.5 % w/v Polyethylene glycol monomethyl ether 2000. Crystal was frozen in a solution of ~25% glycerol, 75% reservoir.