Experiment: 2K00

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-13C filtered NOESY	1 mM [U-13C; U-15N] protein, 3.5 mM peptide, 100 mM sodium chloride, 50 mM sodium phosphate	90% H2O/10% D2O	150	6.1	ambient	298
2	3D 1H-15N filtered NOESY	1 mM [U-13C; U-15N] protein, 3.5 mM peptide, 100 mM sodium chloride, 50 mM sodium phosphate	90% H2O/10% D2O	150	6.1	ambient	298
3	2D 1H-1H filtered NOESY	1 mM [U-13C; U-15N] protein, 3.5 mM peptide, 100 mM sodium chloride, 50 mM sodium phosphate	90% H2O/10% D2O	150	6.1	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics	Structure of the complex calculated using 127 intermolecular NOE and 155 NOEs within the peptide. Final structures refined in water.	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 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined using isotope-filtered experiments

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.1	Brunger A. T. et.al.
2	structure solution	ARIA	1.2	Linge, O'Donoghue and Nilges
3	processing	TopSpin	2.0	Bruker Biospin
4	data analysis	Analysis	1.0	CCPN

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.