2KQ0

Human NEDD4 3rd WW Domain Complex with Ebola Zaire Virus Matrix Protein VP40 Derived Peptide ILPTAPPEYMEA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1mM [U-100% 15N] PROTEIN; 10mM PEPTIDE; 20mM sodium phosphate; 0.02 v/v % sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		7.00	ambient	288
2	2D 1H-1H TOCSY	1mM [U-100% 15N] PROTEIN; 10mM PEPTIDE; 20mM sodium phosphate; 0.02 v/v % sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		7.00	ambient	288
3	2D 1H-1H NOESY	1mM [U-100% 15N] PROTEIN; 10mM PEPTIDE; 20mM sodium phosphate; 0.02 v/v % sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		7.00	ambient	288

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		XEASY

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	120
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	XEASY		Bartels et al.
2	data analysis	XEASY		Bartels et al.
3	peak picking	XEASY		Bartels et al.
4	structure solution	CNSSOLVE		Brunger, Adams, Clore, Gros, Nilges and Read
5	refinement	CNSSOLVE		Brunger, Adams, Clore, Gros, Nilges and Read
6	processing	TopSpin		Bruker Biospin

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.