4NMR

CFTR Associated Ligand (CAL) PDZ domain bound to peptide iCAL36(Ac-K-5) (ANSR[Ac-K]PTSII)

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	2011-10-18
Detector	ADSC QUANTUM 270
Wavelength(s)	0.8856
Spacegroup name	P 21 21 21
Unit cell lengths	36.137, 47.514, 100.536
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.475 - 1.550
R-factor	0.1894
Rwork	0.188
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB: 4E34 chain A
RMSD bond length	0.006
RMSD bond angle	1.060
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]	19.500	2.610	1.600
High resolution limit [Å]	1.550	2.270	1.550
Number of reflections	25713
<I/σ(I)>	23.85	33.46	3.73
Completeness [%]	99.2	99.9	96.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5		31% (w/v) polyethylene glycol (PEG), 0.15 M sodium chloride, 0.1 M tris(hydroxymethyl)aminomethane (Tris) pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 100.0K