39AF

Crystal structure of the E153Q/S179G mutant of the CFTR inhibitory factor Cif containing the adducted 14,15-EET hydrolysis intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-11-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	C 1 2 1
Unit cell lengths	168.842, 83.639, 89.765
Unit cell angles	90.00, 100.19, 90.00

Refinement procedure

Resolution	42.220 - 1.830
R-factor	0.1637
Rwork	0.162
R-free	0.20050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.874
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.170	1.900
High resolution limit [Å]	1.830	1.830
Rmerge	0.126	0.821
Rmeas	0.143	0.929
Rpim	0.067	0.427
Number of reflections	107626	10692
<I/σ(I)>	7.87	2.02
Completeness [%]	99.3	98.86
Redundancy	4.3	4.4
CC(1/2)	0.995	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	20% (w/v) PEG 8000, 125 mM calcium chloride, 100 mM sodium acetate pH 5, 2 mM 14,15-EET, 2% (v/v) DMSO