4NMS

CFTR Associated Ligand (CAL)PDZ domain bound to peptide iCAL36(FLB-K-1) (ANSRWPTS[4-fluorobenzoic-acyl-K]I)

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	36.275, 47.736, 97.776
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.537 - 1.700
R-factor	0.1742
Rwork	0.172
R-free	0.20670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e34
RMSD bond length	0.007
RMSD bond angle	1.100
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	3.260	1.760
High resolution limit [Å]	1.700	2.680	1.700
Number of reflections	19346
<I/σ(I)>	16.33	26.74	3.46
Completeness [%]	99.9	100	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	33% (w/v) polyethylene glycol, 0.2 M sodium chloride, 0.1 M tris(hydroxymethyl)aminomethane, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K