1U38

Auto-inhibition Mechanism of X11s/Mints Family Scaffold Proteins Revealed by the Closed Conformation of the Tandem PDZ Domains

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1.0mM unlabelled PDZ1 in complex with unlabelled C-peptide in 99.9% D2O; 100mM potassium phosphate	99.9% D2O	100mM potassium phosphate	6.5	1 atm	303
2	3D_15N-separated_NOESY	1.0mM uniformly 15N labelled PDZ1 in complex with unlabelled C-peptide in 90% H2O, 10% D2O; 100mM potassium phosphate	90% H2O/10% D2O	100mM potassium phosphate	6.5	1 atm	303
3	HNCO, HNCACB, CBCA(CO)NH	1.0mM uniformly 15N/13C labelled PDZ1 in complex with unlabelled C-peptide in 90% H2O, 10% D2O; 100mM potassium phosphate	90% H2O/10% D2O	100mM potassium phosphate	6.5	1 atm	303
4	3D_13C-separated_NOESY	1.0mM uniformly 15N/13C labelled PDZ1 in complex with unlabelled C-peptide in 99.9% D2O; 100mM potassium phosphate	99.9% D2O	100mM potassium phosphate	6.5	1 atm	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750

NMR Refinement
Method	Details	Software
torsion angle dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (minimized average structure)

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.