4K76

CFTR Associated Ligand (CAL) PDZ domain bound to peptide iCAL36-TRL (ANSRWPTTRL)

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
Unit cell lengths	32.762, 50.169, 55.183
Unit cell angles	68.81, 75.79, 87.93

Refinement procedure

Resolution	19.262 - 1.750
R-factor	0.1747
Rwork	0.172
R-free	0.22060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4E34 (CAL PDZ bound to iCAL36 peptide)
RMSD bond length	0.006
RMSD bond angle	1.066
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]	19.262	3.550	1.790
High resolution limit [Å]	1.750	2.930	1.750
Number of reflections	30591
<I/σ(I)>	16.7	32.99	2.95
Completeness [%]	95.4	95.5	94.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1