8T87

FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, unbound dimer crystal form 1

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	2023-02-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	46.787, 74.082, 71.424
Unit cell angles	90.00, 91.28, 90.00

Refinement procedure

Resolution	38.730 - 1.620
R-factor	0.1889
Rwork	0.187
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.135
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]	46.780	1.650
High resolution limit [Å]	1.620	1.620
Rmerge	0.058	1.180
Rmeas	0.063	1.296
Rpim	0.026	0.528
Total number of observations	359349	15655
Number of reflections	60409	2673
<I/σ(I)>	12.9	1.4
Completeness [%]	98.4
Redundancy	5.9	5.9
CC(1/2)	0.999	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289.15	0.2 ul 15.2 mg/ml FphE (9 mM HEPES pH 7.5, 87 mM NaCl, 13% DMSO) 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 7.5, 22.5 % w/v Polyethylene glycol monomethyl ether 2000. Crystal was frozen in a solution of ~25% glycerol, 75% reservoir.