Experiment: 2RLF

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.75mM [U-100% 15N] protein, 40mM phosphate, 30mM glutamate, 40mM rimantadine, 250mM dihexanoylphosphocholine	93% H2O/7% D2O		7.5	ambient	303.1
2	3D HNCA	0.75 mM [U-100% 13C; U-100% 15N; 80% 2H] entity, 40 mM phosphate, 30 mM glutamate, 40 mM rimantadine, 250 mM dihexanoylphosphocholine	93% H2O/7% D2O		7.5	ambient	303.1
3	3D HNCACB	0.75 mM [U-100% 13C; U-100% 15N; 80% 2H] entity, 40 mM phosphate, 30 mM glutamate, 40 mM rimantadine, 250 mM dihexanoylphosphocholine	93% H2O/7% D2O		7.5	ambient	303.1
4	3D 1H-15N NOESY	0.75mM [U-100% 15N] protein, 40mM phosphate, 30mM glutamate, 40mM rimantadine, 250mM [U-100% 2H] dihexanoylphosphocholine	93% H2O/7% D2O		7.5	ambient	303.1
5	3D 1H-13C NOESY	0.75mM [U-100% 13C; U-100% 15N] protein, 40mM phosphate, 30mM glutamate, 40mM rimantadine, 250mM [U-100% 2H] dihexanoylphosphocholine	93% H2O/7% D2O		7.5	ambient	303.1
6	3D 1H-15N NOESY	0.75mM [U-15N; U-2H] protein, 40mM phosphate, 30mM glutamate, 40mM rimantadine, 250mM [U-100% 2H] dihexanoylphosphocholine	93% H2O/7% D2O		7.5	ambient	303.1
7	3D 1H-13C NOESY	0.75mM [U-100% 13C; U-100% 15N] protein, 40mM phosphate, 30mM glutamate, 40mM rimantadine, 250mM [U-100% 2H] dihexanoylphosphocholine	93% H2O/7% D2O		7.5	ambient	303.1
8	J(NCgamma-aliphatic)	0.75mM [U-100% 13C; U-100% 15N] protein, 40mM phosphate, 30mM glutamate, 40mM rimantadine, 250mM dihexanoylphosphocholine	93% H2O/7% D2O		7.5	ambient	303.1
9	J(NCgamma-aromatic)	0.75mM [U-100% 13C; U-100% 15N] protein, 40mM phosphate, 30mM glutamate, 40mM rimantadine, 250mM dihexanoylphosphocholine	93% H2O/7% D2O		7.5	ambient	303.1
10	J(methyl-NH)	0.75mM [U-100% 13C; U-100% 15N] protein, 40mM phosphate, 30mM glutamate, 40mM rimantadine, 250mM [U-100% 2H] dihexanoylphosphocholine	93% H2O/7% D2O		7.5	ambient	303.1
11	J(methyl-CO)	0.75mM [U-100% 13C; U-100% 15N] protein, 40mM phosphate, 30mM glutamate, 40mM rimantadine, 250mM [U-100% 2H] dihexanoylphosphocholine	93% H2O/7% D2O		7.5	ambient	303.1
12	J(methyl-CA)	0.75mM [U-100% 13C; U-100% 15N] protein, 40mM phosphate, 30mM glutamate, 40mM rimantadine, 250mM [U-100% 2H] dihexanoylphosphocholine	93% H2O/7% D2O		7.5	ambient	303.1
13	interleaved trosy + HSQC	0.75mM [U-100% 15N] protein, 40mM phosphate, 30mM glutamate, 40mM rimantadine, 250mM dihexanoylphosphocholine	93% H2O/7% D2O		7.5	ambient	303.1
14	interleaved trosy + HSQC	0.75mM [U-100% 15N] protein, 40mM phosphate, 30mM glutamate, 40mM rimantadine, 250mM dihexanoylphosphocholine	93% H2O/7% D2O		7.5	ambient	303.1

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	500
3	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	overall energy
Conformers Calculated Total Number	150
Conformers Submitted Total Number	15
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	3.0	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	NMRPipe	3.0	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	CARA	1.8	Keller and Wuthrich
4	chemical shift assignment	CARA	1.8	Keller and Wuthrich
5	refinement	X-PLOR NIH	2.17.0	Schwieters, Kuszewski, Tjandra, Clore
6	structure solution	X-PLOR NIH	2.17.0	Schwieters, Kuszewski, Tjandra, Clore
7	data analysis	MOLMOL	2K.2	Koradi, Billeter and Wuthrich

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.