8G49

FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, Oxadiazolone compound 3 bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 32 2 1
Unit cell lengths	46.434, 46.434, 218.372
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.550 - 1.600
R-factor	0.1766
Rwork	0.175
R-free	0.19820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.228
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]	43.670	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.081	1.281
Rmeas	0.084	1.373
Rpim	0.022	0.485
Total number of observations	505683	12794
Number of reflections	37428	1700
<I/σ(I)>	15	1.4
Completeness [%]	99.7
Redundancy	13.5	7.5
CC(1/2)	0.999	0.581

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289.15	65uL 16.3 mg/ml FphE (10mM HEPES pH 7.6, 100mM NaCl) were mixed with 7.5uL compound3 (10mM in DMSO) and incubated at 4C overnight. 0.15 ul FphE-compound3 solution was mixed with 0.3 ul of reservoir solution. Sitting drop reservoir contained 25 ul of 160mM potassium thiocyanate, 180mM Tris pH 8.5, 20% PEG 2000 MME. Crystal appeared within 2.5 days at 16C. It was frozen in a solution of ~25% Ethylene glycol, 75% reservoir.