Experiment: 6MV3

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 2.5 mM WW7, 1 % [U-99% 2H] DMSO	95% H2O/5% D2O	NA	6.8	ambient atm	303	Varian INOVA 600
2	2D 1H-13C HSQC	0.5 mM [U-13C; U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 2.5 mM WW7, 1 % [U-99% 2H] DMSO	100% D2O	NA	6.8	ambient atm	303	Varian INOVA 600
3	3D 1H-15N NOESY	0.5 mM [U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 2.5 mM WW7, 1 % [U-99% 2H] DMSO	95% H2O/5% D2O	NA	6.8	ambient atm	303	Varian INOVA 600
4	3D 1H-13C NOESY	0.5 mM [U-13C; U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 2.5 mM WW7, 1 % [U-99% 2H] DMSO	100% D2O	NA	6.8	ambient atm	303	Varian INOVA 600
5	2D TOCSY	0.5 mM [U-13C; U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 2.5 mM WW7, 1 % [U-99% 2H] DMSO	100% D2O	NA	6.8	ambient atm	303	Varian INOVA 600
6	2D 13C,15N-double-filtered NOESY	0.5 mM [U-13C; U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 2.5 mM WW7, 1 % [U-99% 2H] DMSO	100% D2O	NA	6.8	ambient atm	303	Varian INOVA 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

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)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ		Varian
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	peak picking	NMRViewJ		Johnson, One Moon Scientific
4	chemical shift assignment	NMRViewJ		Johnson, One Moon Scientific
5	data analysis	ARIA2		Linge, O'Donoghue and Nilges
6	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.