5TNE

Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted cis-Stilbene Oxide hydrolysis intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-20
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	167.944, 83.690, 89.175
Unit cell angles	90.00, 100.31, 90.00

Refinement procedure

Resolution	36.554 - 1.750
R-factor	0.1521
Rwork	0.150
R-free	0.18350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kd2
RMSD bond length	0.006
RMSD bond angle	0.807
Data reduction software	XDS (Dec 6, 2010)
Data scaling software	XDS (Dec 6, 2010)
Phasing software	PHENIX (1.7)
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.554	1.800
High resolution limit [Å]	1.750	1.750
Rmerge	0.057	0.357
Number of reflections	122215
<I/σ(I)>	19.62	4.53
Completeness [%]	99.8	99.8
Redundancy	3.94	3.91

Crystallization Conditions

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