8TFW

FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, boronic acid-based compound N34 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	46.972, 76.419, 73.380
Unit cell angles	90.00, 90.86, 90.00

Refinement procedure

Resolution	40.010 - 1.930
R-factor	0.215
Rwork	0.213
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.055
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]	46.970	1.970
High resolution limit [Å]	1.930	1.930
Rmerge	0.135	1.195
Rmeas	0.150	1.327
Rpim	0.065	0.566
Total number of observations	199549	13197
Number of reflections	38831	2582
<I/σ(I)>	9	1.3
Completeness [%]	99.3
Redundancy	5.1	5.1
CC(1/2)	0.997	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289.15	13uL 19 mg/ml FphE (10mM HEPES pH 7.5, 100mM NaCl) were mixed with 5uL N34 (50mM in DMSO) and incubated at 18C overnight. 0.15 ul FphE-N34 solution was mixed with 0.3 ul of reservoir solution. Sitting drop reservoir contained 25 ul of 0.18 M Magnesium chloride, 0.1 M MES pH 6.5, 22.5 % w/v Polyethylene glycol monomethyl ether 2000. Crystal was frozen in a solution of ~25% glycerol, 75% reservoir.