7JZR

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

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	35.362, 47.468, 98.024
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.720 - 1.540
R-factor	0.1783
Rwork	0.175
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nmo
RMSD bond length	0.008
RMSD bond angle	1.105
Data reduction software	XDS (Version November 1, 2016)
Data scaling software	XSCALE (Version November 1, 2016)
Phasing software	PHENIX (v1.17.1-3660)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.720	10.000	1.630
High resolution limit [Å]	1.540	8.000	1.540
Rmerge	0.080	0.042	0.238
Rmeas	0.075	0.044	0.281
Number of reflections	23523	103	2375
<I/σ(I)>	17.15	31.33	2.92
Completeness [%]	93.4	100	61.4
Redundancy	8.66	8.94	3.33
CC(1/2)	0.998	0.999	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	5.5 mg/mL CAL PDZ, 1 mM LyCALAEB, 30% (w/v) PEG 8000, 100 mM NaCl, 100 mM Tris pH 8.5