9NIX

FphI, Staphylococcus aureus fluorophosphonate-binding serine hydrolases I, in complex with Carbamoyl Fluoride compound 21

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)	0.953737
Spacegroup name	P 21 21 21
Unit cell lengths	50.819, 61.025, 76.496
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.700 - 1.420
R-factor	0.1763
Rwork	0.176
R-free	0.18880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.036
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]	47.700	1.440
High resolution limit [Å]	1.420	1.420
Rmerge	0.089	1.171
Rmeas	0.096	1.285
Rpim	0.037	0.523
Number of reflections	45765	2031
<I/σ(I)>	13.7	2
Completeness [%]	99.6	91.6
Redundancy	13.1	11.1
CC(1/2)	0.998	0.717

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