4E34

Crystal structure of CFTR Associated Ligand (CAL) PDZ domain bound to iCAL36 (ANSRWPTSII) peptide

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	2009-06-10
Detector	ADSC QUANTUM 270
Wavelength(s)	0.91810
Spacegroup name	P 21 21 21
Unit cell lengths	35.878, 47.709, 97.301
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.651 - 1.395
R-factor	0.1742
Rwork	0.173
R-free	0.19720
Structure solution method	SIRAS
RMSD bond length	0.006
RMSD bond angle	1.118
Data reduction software	XDS
Phasing software	SHELX
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.651	2.400	1.470
High resolution limit [Å]	1.395	2.090	1.395
Rmerge	0.037	0.016	0.116
Number of reflections	33980
<I/σ(I)>	42.61	64.33	11.07
Completeness [%]	99.7	100	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	30% w/v PEG8000, 0.3 M potassium bromide, 0.1 M Tris, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K