5TNQ

Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted (R)-Styrene oxide 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	2016-04-20
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	168.173, 83.979, 89.169
Unit cell angles	90.00, 100.55, 90.00

Refinement procedure

Resolution	19.806 - 1.500
R-factor	0.1625
Rwork	0.161
R-free	0.18290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kd2
RMSD bond length	0.006
RMSD bond angle	0.838
Data reduction software	XDS (Oct 15, 2015)
Data scaling software	XDS (Oct 15, 2015)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.806	1.600
High resolution limit [Å]	1.500	1.500
Rmerge	0.053	0.488
Number of reflections	194347
<I/σ(I)>	18.76	3.49
Completeness [%]	99.8	99.9
Redundancy	4.7	4.67
CC(1/2)	0.999	0.872

Crystallization Conditions

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