9D87

FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, unbound dimer crystal form 8

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)	0.954
Spacegroup name	P 2 3
Unit cell lengths	105.698, 105.698, 105.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.370 - 2.300
R-factor	0.219
Rwork	0.218
R-free	0.23650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.999
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]	47.270	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.080	2.750
Rmeas	0.081	2.796
Rpim	0.015	0.502
Total number of observations	539288	50595
Number of reflections	17790	1680
<I/σ(I)>	32.8	1.6
Completeness [%]	99.8
Redundancy	30.3	30.1
CC(1/2)	1.000	0.654

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289.15	0.3 uL ~11 mg/mL FphE (10 mM HEPES pH 7.5 , 100 mM NaCl) were mixed with 0.15 uL of reservoir solution. Sitting drop reservoir contained 25 uL of 0.18 M Potassium thiocyanate, 0.1 M TRIS pH 8.5 and 22.5% w/v Polyethylene glycol monomethyl ether 2,000. Crystal was frozen in a solution of ~25% glycerol, 75% reservoir after ~10s soaking in that solution.