8UWM

FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, borolane-based compound Q41 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	2023-04-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 21 21 21
Unit cell lengths	65.887, 77.993, 110.457
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.800 - 1.970
R-factor	0.1695
Rwork	0.168
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.195
Data reduction software	XDS (20220820)
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]	45.800	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.084	1.093
Rmeas	0.090	1.166
Rpim	0.032	0.401
Total number of observations	329625	23058
Number of reflections	41115	2810
<I/σ(I)>	13.9	2
Completeness [%]	99.9
Redundancy	8	8.2
CC(1/2)	0.999	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289.15	13uL 19.0 mg/mL FphE (10mM HEPES pH 7.5, 100mM NaCl) were mixed with 5uL Q41 (50mM in DMSO) and incubated at 18C overnight. 0.3 uL FphE-Q41 solution was mixed with 0.15 uL of reservoir solution. Sitting drop reservoir contained 25 uL of 180mM Calcium acetate, 100mM Tris pH 8.5, 22.5% PEG 2000 MME. Crystal was frozen in a solution of ~25% Ethylene glycol, 75% reservoir.