9NIZ

FphI, Staphylococcus aureus fluorophosphonate-binding serine hydrolases I, in complex with Carbamoyl Fluoride compound 18

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]	173
Detector technology	PIXEL
Collection date	2024-08-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953647
Spacegroup name	P 21 21 21
Unit cell lengths	51.291, 61.252, 76.622
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.840 - 1.400
R-factor	0.1754
Rwork	0.174
R-free	0.19860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.949
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]	47.840	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.080	1.977
Rmeas	0.091	2.255
Rpim	0.043	0.803
Number of reflections	48307	2359
<I/σ(I)>	12.9	1.7
Completeness [%]	100.0	99.8
Redundancy	8.1	8
CC(1/2)	0.998	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	0.2M Calcium chloride hexahydrate, 0.1M HEPES 7.0, 20% w/v PEG 6000