8TAV

FphH, Staphylococcus aureus fluorophosphonate-binding serine hydrolases H, boronic acid-based compound N34 bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9537
Spacegroup name	P 43
Unit cell lengths	67.381, 67.381, 55.473
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.650 - 1.390
R-factor	0.1614
Rwork	0.160
R-free	0.18250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.113
Data reduction software	XDS (20220820)
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]	47.650	1.410
High resolution limit [Å]	1.390	1.390
Rmerge	0.059	1.807
Rmeas	0.062	1.880
Rpim	0.017	0.516
Total number of observations	682622	31278
Number of reflections	50414	2430
<I/σ(I)>	23	1.6
Completeness [%]	99.9
Redundancy	13.5	12.9
CC(1/2)	1.000	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289.15	13uL 10mg/ml FphH (10mM HEPES pH 7.5, 100mM NaCl) were mixed with 5uL N34 (50mM in DMSO) and incubated at RT for ~1 hour. 0.2ul FphH-N34 were mixed with 0.2ul of reservoir solution. Sitting drop reservoir contained 180mM Calcium acetate hydrate, 100mM Tris pH 7.5, 9% w/v PEG 8000 and 9% w/v PEG 1000. Crystal was frozen in a solution of ~25% Ethylenglycol, 75% reservoir.