6OV7

CFTR Associated Ligand (CAL) PDZ domain bound to peptide kCAL01

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	43.622, 60.767, 81.164
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.420 - 1.710
Rwork	0.182
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e34
Data reduction software	XDS (Version November 1, 2016)
Data scaling software	XSCALE (Version November 1, 2016)
Phasing software	PHENIX (Phaser-MR Version 1.14-3260-000)
Refinement software	PHENIX (version 1.14-3260-000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	9.990	1.830
High resolution limit [Å]	1.710	8.000	1.710
Rmerge	0.108		0.959
Rmeas			1.041
Number of reflections	27416	132	4241
<I/σ(I)>	14.01	49.99	2.04
Completeness [%]	99.6	100	99.8
Redundancy	6.46	5.37	6.65
CC(1/2)			0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	6 mg/mL CAL PDZ, 1 mM kCAL01 peptide, 25% (w/v) PEG 8000, 5% PEG 400, 150 mM NaCl, and 100 mM Tris pH 8.5