8S9J

FphA, Staphylococcus aureus fluorophosphonate-binding serine hydrolases A, 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	2023-02-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	I 41 2 2
Unit cell lengths	313.042, 313.042, 185.672
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.500 - 2.250
R-factor	0.2428
Rwork	0.241
R-free	0.27700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.013
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]	49.500	2.280
High resolution limit [Å]	2.250	2.250
Rmerge	0.122	1.435
Rmeas	0.131	1.539
Rpim	0.046	0.549
Total number of observations	1656348	76466
Number of reflections	212752	10338
<I/σ(I)>	11	1.4
Completeness [%]	98.7
Redundancy	7.8	7.4
CC(1/2)	0.998	0.587

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	289.15	2uL 7.1 mg/ml FphA (10mM HEPES pH 7.5, 100mM NaCl) were mixed with 1ul of reservoir solution. Sitting drop reservoir contained 30ul of 1.35M ammonium sulfate, 0.09M sodium acetate pH 4.6, 4% v/v acetone. Crystal appeared after 30 days at 16C and grew larger for another 2 months when it was frozen in a solution of ~25% glycerol, 75% reservoir.