9C0L

FphH, Staphylococcus aureus fluorophosphonate-binding serine hydrolases H, apo 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]	100
Detector technology	PIXEL
Collection date	2022-04-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 43 21 2
Unit cell lengths	60.898, 60.898, 164.513
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.660 - 1.790
R-factor	0.1857
Rwork	0.184
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.888
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]	48.940	1.830
High resolution limit [Å]	1.790	1.790
Rmerge	0.113	2.565
Rmeas	0.116	2.636
Rpim	0.027	0.593
Total number of observations	576148	30217
Number of reflections	30069	1622
<I/σ(I)>	15.5	1.4
Completeness [%]	99.7
Redundancy	19.2	18.6
CC(1/2)	0.999	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289.15	0.3 uL 9.1 mg/mL FphH (10mM HEPES pH 7.6, 100mM NaCl) were mixed with 0.15 uL of reservoir solution. Sitting drop reservoir contained 200mM Calcium acetate hydrate, 100mM Tris pH 8.5, 25 % w/v PEG 2000 MME. Crystal was frozen in a solution of ~25% Ethylenglycol, 75% reservoir.