8G0N

FphI, Staphylococcus aureus fluorophosphonate-binding serine hydrolases I, apo form

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	2022-03-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9536
Spacegroup name	P 21 21 21
Unit cell lengths	51.457, 60.742, 76.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.540 - 1.140
R-factor	0.1324
Rwork	0.132
R-free	0.14510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.981
Data reduction software	XDS (20220220)
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]	47.540	1.160
High resolution limit [Å]	1.140	1.140
Rmerge	0.046	0.837
Rmeas	0.049	0.907
Rpim	0.016	0.336
Total number of observations	825837	23112
Number of reflections	87208	3513
<I/σ(I)>	19.7	2
Completeness [%]	98.9
Redundancy	9.5	6.6
CC(1/2)	0.999	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	289.15	0.2 ul 10.2 mg/ml FphI (20mM Tris pH 8.0, 150mM NaCl) were mixed with 0.2 ul of reservoir solution. Sitting drop reservoir contained 200mM Magnesium chloride hexahydrate, 100mM MES pH 6.0 and 20% w/v PEG 6000. Crystal appeared within a day at 16C and grew until day 2.5. Crystal was incubated for ~10s in a solution of ~25% glycerol, 75% reservoir prior to freezing.