4Q6S

CFTR Associated Ligand (CAL) PDZ bound to biotinylated peptide BT-L-iCAL36

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	2010-08-26
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9181
Spacegroup name	P 21 21 21
Unit cell lengths	36.599, 48.167, 101.166
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.732 - 1.450
R-factor	0.1779
Rwork	0.177
R-free	0.19470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 4E34 without peptide
RMSD bond length	0.008
RMSD bond angle	1.497
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]	19.732	2.930	1.570
High resolution limit [Å]	1.450	2.410	1.450
Rmerge	0.055	0.023	0.206
Number of reflections	32353
<I/σ(I)>	24.86	41.73	8.27
Completeness [%]	99.5	100	99.3
Redundancy	13.9	13.5	14.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.95	291	16% (w/v) polyethylene glycol (PEG), 0.15 M sodium chloride, 0.01 M Tris HCl pH 7.95, VAPOR DIFFUSION, HANGING DROP, temperature 291K