9COM

FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, unbound dimer crystal form 5

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	2022-06-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 2 21 21
Unit cell lengths	67.399, 86.797, 137.764
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.400 - 2.040
R-factor	0.1991
Rwork	0.197
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.912
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]	48.170	2.100
High resolution limit [Å]	2.040	2.040
Rmerge	0.068	1.436
Rmeas	0.076	1.602
Rpim	0.034	0.697
Total number of observations	250519	18545
Number of reflections	51434	3773
<I/σ(I)>	11.9	1.2
Completeness [%]	99.2
Redundancy	4.9	4.9
CC(1/2)	0.999	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289.15	0.3 uL 13.9 mg/mL FphE (10mM HEPES pH 7.6, 100mM NaCl) were mixed with 0.15 uL of reservoir solution. Sitting drop reservoir contained 25 uL of 0.2 M Potassium thiocyanate, 0.1 M TRIS pH 8.5 and 22% 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.