Experiment: 6WQJ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D TOCSY	1.5 mg/mL VBP-10	90% H2O/10% D2O	0 mM	3.5	1 atm	298	Bruker AVANCE III 700
2	2D NOESY	1.5 mg/mL VBP-10	90% H2O/10% D2O	0 mM	3.5	1 atm	298	Bruker AVANCE III 700
3	2D 1H-13C HSQC	1.5 mg/mL VBP-10	90% H2O/10% D2O	0 mM	3.5	1 atm	298	Bruker AVANCE III 700
4	2D NOESY	1.5 mg/mL VBP-10	100% D2O	0 mM	3.5	1 atm	298	Bruker AVANCE III 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	700

NMR Refinement
Method	Details	Software
simulated annealing	Cyana for initial calculations for inter-proton distance restraints, CNS for refinement in explicit water	CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	TopSpin		Bruker Biospin
2	chemical shift assignment	CARA		Keller and Wuthrich
3	peak picking	CARA		Keller and Wuthrich
4	structure calculation	CYANA	3.97	Guntert, Mumenthaler and Wuthrich
5	structure calculation	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
6	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.