4JOP

CFTR Associated Ligand (CAL) PDZ bound to HPV16 E6 oncoprotein C-terminal peptide (TRRETQL)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-29
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	33.083, 48.396, 51.966
Unit cell angles	90.00, 101.55, 90.00

Refinement procedure

Resolution	19.390 - 1.800
R-factor	0.1811
Rwork	0.179
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4E34 (CAL PDZ domain bound to iCAL36 peptide)
RMSD bond length	0.007
RMSD bond angle	1.053
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.390	3.080	1.900
High resolution limit [Å]	1.800	2.690	1.800
Number of reflections	14956
<I/σ(I)>	20.37	26.59	3.16
Completeness [%]	99.4	99.4	98.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	32% (w/v) polyethylene glycol (PEG), 0.125 M sodium chloride, 0.1 M tris(hydroxymethyl)aminomethane (Tris), pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K