5TNM

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-22
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.078
Spacegroup name	C 1 2 1
Unit cell lengths	168.297, 84.043, 89.253
Unit cell angles	90.00, 100.39, 90.00

Refinement procedure

Resolution	19.814 - 1.700
R-factor	0.1472
Rwork	0.146
R-free	0.17060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kd2
RMSD bond length	0.006
RMSD bond angle	0.808
Data reduction software	XDS (Nov 3, 2014)
Data scaling software	XDS (Nov 3, 2014)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.814	1.850
High resolution limit [Å]	1.700	1.700
Rmerge	0.061	0.331
Number of reflections	134244
<I/σ(I)>	19.89	5.75
Completeness [%]	99.9	100
Redundancy	6.23	6.25
CC(1/2)	0.999	0.960

Crystallization Conditions

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