Experiment: 2BBP

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	3.7 mM peptide, 10 mM Na phosphate buffer, pH 7.2, DSS	10% D20, 90% H2O	10 mM	7.2	1 atm	283
2	2D TOCSY	3.7 mM peptide, 10 mM Na phosphate buffer, pH 7.2, DSS	10% D20, 90% H2O	10 mM	7.2	1 atm	283

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	600
2	Varian	UNITYPLUS	750

NMR Refinement
Method	Details	Software
automatic NOE assignment in combination with distance geometry	Refinement of the NOE assignment is performed iteratively. NOAH passes geometrical constraints derived from the NOE list to DIAMOD. DIAMOD calculates a bundle of structures with least violation of the constraints. The new bundle of structures is the basis for refinement of the assignments in NOAH.	NOAH

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	50
Conformers Submitted Total Number	10
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	NOAH	2.0	Mumenthaler, C. et al.
2	structure solution	DIAMOD	2.2	Guentert, P. et al.
3	data analysis	Felix		Accelerys
4	refinement	DIAMOD	2.2	Guentert, P. et al.

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.