7JZP

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

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	36.307, 47.978, 97.953
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.090 - 1.950
R-factor	0.1819
Rwork	0.178
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nmo
RMSD bond length	0.010
RMSD bond angle	1.135
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 (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.090	10.000	2.060
High resolution limit [Å]	1.950	8.000	1.950
Rmerge	0.133	0.075	0.226
Rmeas	0.142	0.085	0.259
Number of reflections	12733	85	1778
<I/σ(I)>	16.8	16.5	8.97
Completeness [%]	97.4	79.4	91.8
Redundancy	8.99	5.93	4.22
CC(1/2)	0.982	0.990	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	291	5.36 mg/mL CAL PDZ, 1 mM LyCALBF, 31% (w/v) PEG 8000, 200 mM NaCl, 100 mM Tris pH 7.4