7JZO

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792909
Spacegroup name	P 21 21 21
Unit cell lengths	36.804, 47.812, 97.926
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.960 - 1.610
R-factor	0.1765
Rwork	0.175
R-free	0.20550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nmo
RMSD bond length	0.007
RMSD bond angle	0.949
Data reduction software	XDS (Version November 1, 2016)
Data scaling software	XSCALE (Version November 1, 2016)
Phasing software	PHENIX (1.17.1-3660)
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	1.700
High resolution limit [Å]	1.610	8.000	1.610
Rmerge	0.124	0.068	0.291
Rmeas	0.132	0.078	0.326
Number of reflections	22749	89	3172
<I/σ(I)>	15.84	18.48	5.46
Completeness [%]	98.4	80.9	93.2
Redundancy	9.17	5.75	4.6
CC(1/2)	0.992	0.992	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	291	5.36 mg/mL CAL PDZ, 1 mM LyCALTPP, 31% (w/v) PEG 8000, 150 mM NaCl, 100 mM Tris pH 7.4