7JZQ

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

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	2016-02-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	33.097, 49.659, 49.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.550 - 1.350
R-factor	0.1744
Rwork	0.173
R-free	0.18550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nmo
RMSD bond length	0.008
RMSD bond angle	1.208
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 (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	1.440
High resolution limit [Å]	1.350	8.000	1.350
Rmerge	0.054	0.020	0.515
Rmeas	0.059	0.022	0.568
Number of reflections	18161	59	2805
<I/σ(I)>	21.03	62.69	3.55
Completeness [%]	97.5	100	87.4
Redundancy	6.19	5.8	5.38
CC(1/2)	0.999	1.000	0.907

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