Experiment: 2KIH

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8 mM [U-100% 15N] potassium phosphate, sodium azide, glutamate, rimantadine, 0.8 mM [U-100% 13C; U-100% 15N] potassium phosphate, sodium azide, glutamate, rimantadine, 0.8 mM [U-100% 13C; U-100% 15N; U-90% D2O] potassium phosphate, sodium azide, glutamate, rimantadine	95% H2O/5% D2O	0.1	7.5	ambient	303.1
2	2D 1H-13C HSQC	0.8 mM [U-100% 15N] potassium phosphate, sodium azide, glutamate, rimantadine, 0.8 mM [U-100% 13C; U-100% 15N] potassium phosphate, sodium azide, glutamate, rimantadine, 0.8 mM [U-100% 13C; U-100% 15N; U-90% D2O] potassium phosphate, sodium azide, glutamate, rimantadine	95% H2O/5% D2O	0.1	7.5	ambient	303.1
3	3D HNCA	0.8 mM [U-100% 15N] potassium phosphate, sodium azide, glutamate, rimantadine, 0.8 mM [U-100% 13C; U-100% 15N] potassium phosphate, sodium azide, glutamate, rimantadine, 0.8 mM [U-100% 13C; U-100% 15N; U-90% D2O] potassium phosphate, sodium azide, glutamate, rimantadine	95% H2O/5% D2O	0.1	7.5	ambient	303.1
4	3D 1H-15N NOESY	0.8 mM [U-100% 15N] potassium phosphate, sodium azide, glutamate, rimantadine, 0.8 mM [U-100% 13C; U-100% 15N] potassium phosphate, sodium azide, glutamate, rimantadine, 0.8 mM [U-100% 13C; U-100% 15N; U-90% D2O] potassium phosphate, sodium azide, glutamate, rimantadine	95% H2O/5% D2O	0.1	7.5	ambient	303.1
5	3D 1H-13C NOESY	0.8 mM [U-100% 15N] potassium phosphate, sodium azide, glutamate, rimantadine, 0.8 mM [U-100% 13C; U-100% 15N] potassium phosphate, sodium azide, glutamate, rimantadine, 0.8 mM [U-100% 13C; U-100% 15N; U-90% D2O] potassium phosphate, sodium azide, glutamate, rimantadine	95% H2O/5% D2O	0.1	7.5	ambient	303.1

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

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	30
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	NMRPipe	3.0	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	structure solution	X-PLOR NIH	2.17.0	Schwieters, Kuszewski, Tjandra and Clore
3	refinement	X-PLOR NIH	2.17.0	Schwieters, Kuszewski, Tjandra and Clore

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.