9Q21

FphA, Staphylococcus aureus fluorophosphonate-binding serine hydrolases A, apo form, crystal form 2

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	C 1 2 1
Unit cell lengths	166.506, 56.192, 117.063
Unit cell angles	90.00, 109.16, 90.00

Refinement procedure

Resolution	41.610 - 1.600
R-factor	0.1793
Rwork	0.178
R-free	0.20120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.787
Data reduction software	XDS (Jun 30, 2024)
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]	45.800	1.620
High resolution limit [Å]	1.600	1.600
Rmerge	0.107	1.053
Rmeas	0.122	1.190
Rpim	0.056	0.541
Total number of observations	632325	29581
Number of reflections	135218	6421
<I/σ(I)>	9.3	1.4
Completeness [%]	99.2
Redundancy	4.7	4.6
CC(1/2)	0.998	0.253

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289.15	0.2 uL 16 mg/mL FphA (10 mM Tris-HCl PH 8.0, 10 mM NaCl) were mixed with 0.2 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 41 days at 16C and grew larger for another month when it was frozen in a solution of ~25% glycerol, 75% reservoir.