5TNJ

Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted 4-Vinyl-1-cyclohexene 1,2-epoxide 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	2013-03-08
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	168.351, 83.436, 89.377
Unit cell angles	90.00, 100.45, 90.00

Refinement procedure

Resolution	19.905 - 1.650
R-factor	0.146
Rwork	0.145
R-free	0.17250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kd2
RMSD bond length	0.006
RMSD bond angle	0.832
Data reduction software	XDS (Sept 26, 2012)
Data scaling software	XDS (July 4, 2012)
Phasing software	PHENIX (1.10_2155)
Refinement software	PHENIX ((1.11_2567: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.905	1.750
High resolution limit [Å]	1.650	1.650
Rmerge	0.054	0.355
Number of reflections	145788
<I/σ(I)>	28.02	6.08
Completeness [%]	99.8	99.3
Redundancy	7.49	6.99
CC(1/2)	1.000

Crystallization Conditions

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