4K6Y

CFTR Associated Ligand (CAL) PDZ domain bound to peptide iCAL36-Q (ANSRWQTSII)

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	2012-09-29
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	35.959, 47.668, 97.986
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.866 - 1.480
R-factor	0.1827
Rwork	0.181
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4E34 (CAL PDZ domain bound to iCAL36 peptide)
RMSD bond length	0.006
RMSD bond angle	1.078
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]	19.866	2.940	1.580
High resolution limit [Å]	1.480	2.410	1.480
Rmerge	0.055	0.019	0.241
Number of reflections	28892	3070	5457
<I/σ(I)>	34.6	61.3	6.93
Completeness [%]	99.7	100	99.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	35% (w/v) polyethylene glycol, 0.1 M sodium chloride, 0.1 M tris(hydroxymethyl)aminomethane (Tris), pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K