9EDJ

FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, unbound dimer crystal form 9

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	2022-06-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 2 21 21
Unit cell lengths	52.315, 98.794, 102.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.590 - 2.600
R-factor	0.1919
Rwork	0.188
R-free	0.26760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.002
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]	46.590	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.110	0.817
Rmeas	0.120	0.889
Rpim	0.048	0.345
Total number of observations	104515	12542
Number of reflections	16871	1962
<I/σ(I)>	9.8	2.4
Completeness [%]	99.6
Redundancy	6.2	6.4
CC(1/2)	0.998	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291.15	0.3 uL 13.9 mg/mL FphE (10 mM HEPES pH 7.6, 100 mM NaCl) were mixed with 0.15 uL of reservoir solution. Sitting drop reservoir contained 25 uL of 200 mM Potassium Thiocyanate, 100 mM Sodium acetate pH 5.5 and 25% PEG 2000 MME. Crystal was frozen in a solution of ~25% ethylene glycol, 75% reservoir.