8G48

FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, unbound, dimer crystal form 3

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)	0.9537
Spacegroup name	P 2 21 21
Unit cell lengths	41.941, 53.820, 121.558
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.940 - 1.950
R-factor	0.1844
Rwork	0.182
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.947
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]	41.940	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.098	0.802
Rmeas	0.107	0.878
Rpim	0.043	0.352
Total number of observations	126180	8309
Number of reflections	20746	1384
<I/σ(I)>	9.7	2.1
Completeness [%]	99.5
Redundancy	6.1	6
CC(1/2)	0.997	0.717

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289.15	0.3 ul 13.9 mg/mL FphE (10 mM HEPES pH 7.6, 100 mM NaCl) were mixed with 0.3 uL of reservoir solution. Sitting drop reservoir contained 25 uL of 200 mM Magnesium chloride hexahydrate, 100 mM Tris pH 8.5, 25% PEG 2000 MME. Crystal appeared within ~30 days at 16C. It was frozen in a solution of ~25% glycerol, 75% reservoir.