Experiment: 2MF4

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	100 mM sodium phosphate, 1 mM EDTA, 1 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0.1	6	ambient	298
2	2D 1H-13C HSQC	100 mM sodium phosphate, 1 mM EDTA, 1 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0.1	6	ambient	298
3	2D 1H-1H TOCSY	100 mM sodium phosphate, 1 mM EDTA, 1 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0.1	6	ambient	298
4	2D 1H-1H NOESY	100 mM sodium phosphate, 1 mM EDTA, 1 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0.1	6	ambient	298
5	2D 1H-1H COSY	100 mM sodium phosphate, 1 mM EDTA, 1 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0.1	6	ambient	298
6	3D CBCA(CO)NH	100 mM sodium phosphate, 1 mM EDTA, 1 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0.1	6	ambient	298
7	3D HCCH-TOCSY	100 mM sodium phosphate, 1 mM EDTA, 1 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0.1	6	ambient	298
8	3D H(CCO)NH	100 mM sodium phosphate, 1 mM EDTA, 1 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0.1	6	ambient	298
9	3D HNCACB	100 mM sodium phosphate, 1 mM EDTA, 1 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0.1	6	ambient	298
10	3D 1H-15N NOESY	100 mM sodium phosphate, 1 mM EDTA, 1 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0.1	6	ambient	298
11	3D 1H-13C NOESY	100 mM sodium phosphate, 1 mM EDTA, 1 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0.1	6	ambient	298
12	3D HCCH-COSY	100 mM sodium phosphate, 1 mM EDTA, 1 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0.1	6	ambient	298
13	3D HNHA	100 mM sodium phosphate, 1 mM EDTA, 1 mM [U-99% 13C; U-99% 15N] protein	90% H2O/10% D2O	0.1	6	ambient	298

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

NMR Refinement
Method	Details	Software
molecular dynamics		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber	11	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman
2	structure solution	CYANA	3	Guntert, Mumenthaler and Wuthrich
3	data analysis	Sparky		Goddard
4	collection	TopSpin		Bruker Biospin

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.