4Q6H

CFTR Associated Ligand (CAL) bound to last 6 residues of CFTR (decameric peptide: iCAL36VQDTRL)

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	2013-11-08
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0781
Spacegroup name	P 63 2 2
Unit cell lengths	61.394, 61.394, 97.786
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.123 - 1.903
R-factor	0.1996
Rwork	0.198
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 4E34 (CAL PDZ no peptide included in search model)
RMSD bond length	0.007
RMSD bond angle	1.179
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.123	3.250	2.010
High resolution limit [Å]	1.900	2.840	1.900
Number of reflections	9041
<I/σ(I)>	48.39	63.74	9.08
Completeness [%]	98.9	98.9	96.7
Redundancy		41	41.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	37% (w/v) polyethylene glycol (PEG) 1000, 0.07 M sodium thiosulfate pentahydrate, 0.1 M Tris pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K