Experiment: 2JUP

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 15N] FBP28WW2+ligand	90% H2O/10% D2O	0.100	5.8	ambient	285
2	3D 1H-15N NOESY	1 mM [U-100% 15N] FBP28WW2+ligand	90% H2O/10% D2O	0.100	5.8	ambient	285
3	2D 1H-1H NOESY	1 mM FBP28WW2+ligand	90% H2O/10% D2O	0.100	5.8	ambient	285
4	2D 1H-1H TOCSY	1 mM FBP28WW2+ligand	90% H2O/10% D2O	0.100	5.8	ambient	285
5	2D 1H-1H NOESY	1 mM FBP28WW2+ligand	100% D2O	0.100	5.8	ambient	285
6	2D 1H-1H TOCSY	1 mM FBP28WW2+ligand	100% D2O	0.100	5.8	ambient	285

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

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics		UXNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	60
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	UXNMR		Bruker Biospin
2	structure solution	ARIA		Linge, O'Donoghue and Nilges
3	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	data validation	ProcheckNMR		Laskowski and MacArthur
6	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.