6V84

CFTR Associated Ligand (CAL) PDZ domain bound to peptidomimetic LyCALAc

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.8263
Spacegroup name	P 21 21 21
Unit cell lengths	36.568, 47.741, 97.448
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.240 - 1.640
R-factor	0.1813
Rwork	0.180
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nmo
RMSD bond length	0.011
RMSD bond angle	1.304
Data reduction software	XDS (Version Novermber 1, 2016)
Data scaling software	XSCALE (Version Novermber 1, 2016)
Phasing software	PHENIX (v1.17.1-3660)
Refinement software	PHENIX (v1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	1.750
High resolution limit [Å]	1.640	7.000	1.640
Rmerge	0.095	0.052	0.298
Rmeas	0.105	0.058	0.336
Number of reflections	20936	205	3460
<I/σ(I)>	14.45	25.26	5.37
Completeness [%]	96.8	98.1	91.8
Redundancy	5.59	5.33	4.49
CC(1/2)	0.995	0.997	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	5.5 mg/mL CAL PDZ, 1 mM LyCALAc peptide, 35% (w/v) PEG 8000, 150 mM NaCl, 100 mM Tris pH 7.5