Experiment: 2K3F

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	1.2 mM [U-100% 15N] L11, 20 mM potassium phosphate, 50 mM potassium chloride, 10 % [U-100% 2H] D2O	90% H2O/10% D2O	70	6.1	ambient	298
2	3D 1H-13C NOESY	1.2 mM [U-100% 15N] L11, 20 mM potassium phosphate, 50 mM potassium chloride, 10 % [U-100% 2H] D2O	90% H2O/10% D2O	70	6.1	ambient	298
3	IPAP(1H,15N)HSQC	1.2 mM [U-100% 15N] L11, 20 mM potassium phosphate, 50 mM potassium chloride, 10 % [U-100% 2H] D2O	90% H2O/10% D2O	70	6.1	ambient	298
4	IPAP(1H,15N)HSQC	1.2 mM [U-100% 15N] L11, 20 mM potassium phosphate, 50 mM potassium chloride, 10 % [U-100% 2H] D2O	90% H2O/10% D2O	70	6.1	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	700
3	Varian	INOVA	600
4	Varian	INOVA	750

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics	Initial coordinates are calculated by CNS and further refinement in water has been performed using ARIA protocols with additional diffusion anisotropy data	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.0	Bruker Biospin
2	processing	XwinNMR	3.0	Bruker Biospin
3	collection	VNMR		Varian
4	processing	VNMR		Varian
5	data analysis	XEASY		Bartels et al.
6	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
7	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
8	refinement	ARIA1.2		Nilges
9	structure solution	ARIA1.2		Nilges

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.