9C0M

FphH, Staphylococcus aureus fluorophosphonate-binding serine hydrolases H, apo form 2 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 43 21 2
Unit cell lengths	62.285, 62.285, 164.094
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.610 - 2.500
R-factor	0.1765
Rwork	0.174
R-free	0.21590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.871
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]	49.610	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.108	1.190
Rmeas	0.119	1.316
Rpim	0.049	0.549
Total number of observations	66796	5779
Number of reflections	11665	1129
<I/σ(I)>	8	1.4
Completeness [%]	98.1
Redundancy	5.7	5.1
CC(1/2)	0.997	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289.15	2 uL 12 mg/mL FphH (10mM HEPES pH 7.5, 100mM NaCl) were mixed with 1.5 uL of reservoir solution and 0.5 uL crystals seeds in reservoir solution. Sitting drop reservoir contained 100mM Calcium acetate hydrate, 100mM Tris pH 7.5 and 12.5 % w/v PEG 4000.