4JOF

CFTR Associated Ligand (CAL) PDZ domain bound to peptide L-iCAL36 (ANSRLPTSII)

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	2010-09-07
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	36.236, 47.575, 97.291
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.010 - 1.200
R-factor	0.1888
Rwork	0.189
R-free	0.20090
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	1.103
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.010	2.320	1.240
High resolution limit [Å]	1.200	1.910	1.200
Rmerge	0.087	0.024	0.419
Number of reflections	53402
<I/σ(I)>	20.98	40.14	4.24
Completeness [%]	99.9	100	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.95	291	36% (w/v) polyethylene glycol (PEG)8000, 0.2 M sodium chloride, 0.01 M tris(hydroxymethyl)aminomethane (Tris) hydrochloride (HCl), pH 7.95, VAPOR DIFFUSION, HANGING DROP, temperature 291K