9C0N

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	295
Detector technology	PIXEL
Collection date	2024-03-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	52.656, 61.736, 77.177
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.060 - 1.700
R-factor	0.1504
Rwork	0.149
R-free	0.17000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.044
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]	48.210	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.049	1.127
Rmeas	0.055	1.263
Rpim	0.024	0.559
Total number of observations	146228	6850
Number of reflections	28252	1435
<I/σ(I)>	15.8	1.3
Completeness [%]	99.7
Redundancy	5.2	4.8
CC(1/2)	1.000	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289.15	0.2 uL 10 mg/mL FphI (10 mM HEPES pH 7.5, 100 mM NaCl) were mixed with 0.2 uL of reservoir solution. Sitting drop reservoir contained 200mM Calcium chloride hexahydrate, 100mM HEPES pH 7.0, 20 % w/v PEG 6000.