4K72

CFTR Associated Ligand (CAL) PDZ domain bound to peptide iCAL36-VQD (ANSRVQDSII)

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	2011-10-27
Detector	ADSC QUANTUM 270
Wavelength(s)	0.8856
Spacegroup name	P 1 21 1
Unit cell lengths	36.250, 48.791, 54.900
Unit cell angles	90.00, 92.79, 90.00

Refinement procedure

Resolution	19.570 - 1.900
R-factor	0.1808
Rwork	0.178
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4E34 (CAL PDZ domain bound to iCAL36 peptide)
RMSD bond length	0.007
RMSD bond angle	1.096
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]	19.570	3.760	2.030
High resolution limit [Å]	1.900	3.090	1.900
Rmerge	0.128	0.033	0.514
Number of reflections	15168	1604	2892
<I/σ(I)>	15.58	31.02	3.59
Completeness [%]	99.6	99.8	99.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	40% (w/v) polyethylene glycol (PEG) 1000, 0.1 M sodium thiosulfate pentahydrate, 0.1 M tris(hydroxymethyl)aminomethane (Tris), pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K