9Q27

FphA, Staphylococcus aureus fluorophosphonate-binding serine hydrolases A, apo form, crystal form 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2025-07-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	I 1 2 1
Unit cell lengths	92.168, 55.758, 113.704
Unit cell angles	90.00, 111.43, 90.00

Refinement procedure

Resolution	46.750 - 1.770
R-factor	0.1633
Rwork	0.162
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.792
Data reduction software	XDS (20241002)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.750	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.090	0.930
Rmeas	0.102	1.055
Rpim	0.047	0.489
Total number of observations	240516	12566
Number of reflections	51476	2823
<I/σ(I)>	8.8	1.7
Completeness [%]	97.6
Redundancy	4.7	4.5
CC(1/2)	0.997	0.435

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289.15	0.3 uL 16.32 mg/mL FphA (10 mM Tris-HCl PH 8.0, 10 mM NaCl) were mixed with 0.15 uL of reservoir solution. Sitting drop reservoir contained 25 uL 0.1 M Tris pH 8.5 and 0.7 M Sodium citrate tribasic dihydrate. Crystal appeared after 35 days at 16C and grew larger for another month when it was frozen in a solution of ~25% glycerol, 75% reservoir.