5TNL

Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted (S)-1,2-Epoxyhexane hydrolysis intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999999
Spacegroup name	C 1 2 1
Unit cell lengths	168.492, 83.789, 89.570
Unit cell angles	90.00, 100.39, 90.00

Refinement procedure

Resolution	19.984 - 1.800
R-factor	0.1591
Rwork	0.158
R-free	0.18740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kd2
RMSD bond length	0.006
RMSD bond angle	0.798
Data reduction software	XDS (Jan 10, 2014)
Data scaling software	XDS (Jan 10, 2014)
Phasing software	PHENIX ((1.10_2155: ???))
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.984	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.058	0.249
Number of reflections	111128
<I/σ(I)>	19.19	6.34
Completeness [%]	97.9	96.4
Redundancy	3.74	3.73
CC(1/2)	0.998	0.956

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	sodium acetate, pH5 calcium chloride PEG 8000