2EJY

Solution structure of the p55 PDZ T85C domain complexed with the glycophorin C F127C peptide

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	0.6mM p55 PDZ domain-GPC peptide complex (PDZ U-15N, peptide NA); 22.5mM sodium phosphate, 45mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	45 mM	6.8	ambient	298
2	3D_13C-separated_NOESY	1.2mM p55 PDZ domain-GPC peptide complex (PDZ U-13C, 15N, peptide NA); 22.5mM sodium phosphate, 45mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	45 mM	6.8	ambient	298
3	2D F2_13C_filtered_NOESY	1.2mM p55 PDZ domain-GPC peptide complex (PDZ U-13C, 15N, peptide NA); 22.5mM sodium phosphate, 45mM NaCl	100% D2O	45 mM	6.8	ambient	298
4	2D F1F2_13C_filtered_NOESY	1.2mM p55 PDZ domain-GPC peptide complex (PDZ U-13C, 15N, peptide NA); 22.5mM sodium phosphate, 45mM NaCl	100% D2O	45 mM	6.8	ambient	298
5	3D_15N-separated_NOESY	0.6mM p55 PDZ domain-GPC peptide complex (peptide U-15N, PDZ NA); 22.5mM sodium phosphate, 45mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	45 mM	6.8	ambient	298
6	3D_13C-separated_NOESY	0.9mM p55 PDZ domain-GPC peptide complex (peptide U-13C, 15N, PDZ NA); 22.5mM sodium phosphate, 45mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	45 mM	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE II	700

NMR Refinement
Method	Details	Software
simulated annealing	the structures are based on a total of 1491 restraints, 1291 are NOE-derived distance constraints, 130 dihedral angle restraints, 70 distance restraints from hydrogen bonds.	CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS	1.1	Brunger, A.T.
2	refinement	CNS	1.1	Brunger, A.T.

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.