9EBF

FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, borolane-based compound Q41 bound in crystal form 6

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	2023-04-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	I 2 3
Unit cell lengths	212.286, 212.286, 212.286
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.470 - 2.500
R-factor	0.185
Rwork	0.183
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.008
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.470	2.570
High resolution limit [Å]	2.500	2.500
Rmerge	0.122	2.179
Rmeas	0.124	2.215
Rpim	0.022	0.394
Total number of observations	1710359	135026
Number of reflections	54846	4421
<I/σ(I)>	23.7	2.1
Completeness [%]	99.9
Redundancy	31.2	30.5
CC(1/2)	1.000	0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291.15	16 uL 11.2 mg/mL FphE (10 mM HEPES pH 7.5, 100 mM NaCl) were mixed with 6 uL Q41 (50 mM in DMSO) and incubated at 18C overnight. 0.15 uL FphE-Q41 solution was mixed with 0.3 uL of reservoir solution. Sitting drop reservoir contained 25 uL of 180 mM Potassium Thiocyanate, 100 mM Sodium acetate pH 5.5, 22.5% PEG 2000 MME. Crystal was frozen in a solution of ~25% glycerol, 75% reservoir.