9DRO

FphE, Staphylococcus aureus fluorophosphonate-binding serine hydrolases E, Oxadiazolone-peptide bound

This is a non-PDB format compatible entry.

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	2024-03-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	47.107, 74.583, 73.555
Unit cell angles	90.00, 90.95, 90.00

Refinement procedure

Resolution	39.820 - 1.540
R-factor	0.1568
Rwork	0.155
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.067
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]	47.100	1.570
High resolution limit [Å]	1.540	1.540
Rmerge	0.076	1.237
Rmeas	0.083	1.343
Rpim	0.032	0.514
Total number of observations	513296	23000
Number of reflections	75123	3496
<I/σ(I)>	11.9	1.6
Completeness [%]	99.7
Redundancy	6.8	6.6
CC(1/2)	0.998	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291.15	10 uL 15 mg/mL FphE (10 mM HEPES pH 7.5, 100 mM NaCl) were mixed with 4 uL Oxadiazolone-peptide-ligand (10 mM in DMSO) and incubated at 18C overnight. 0.15 uL FphE-ligand solution was mixed with 0.3 uL of reservoir solution. Sitting drop reservoir contained 25 uL of 180 mM Magnesium chloride, 100 mM MES pH 6.5, 22.5% PEG 2000 MME. Crystal was frozen in a solution of ~25% Ethylene glycol, 75% reservoir.