Experiment: 1F6V

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	0.75 mM Mu B U-15N,13C; 20 mM phosphate buffer	100% D2O	1.5 M NaCl	6.8	ambient	298
2	3D_15N-separated_NOESY	0.75 mM Mu B U-15N; 20 mM phosphate buffer	90% H20, 10% D2O	1.5 M NaCl	6.8	ambient	298
3	HNHA	0.75 mM Mu B U-15N; 20 mM phosphate buffer	90% H20, 10% D2O	1.5 M NaCl	6.8	ambient	298
4	3D_15N-separated TOCSY	0.75 mM Mu B U-15N; 20 mM phosphate buffer	90% H20, 10% D2O	1.5 M NaCl	6.8	ambient	298
5	2D NOESY	0.75 mM Mu B NA; 20 mM phosphate buffer	100% D2O	1.5 M NaCl	6.8	ambient	298
6	2D TOCSY	0.75 mM Mu B NA; 20 mM phosphate buffer	100% D2O	1.5 M NaCl	6.8	ambient	298
7	15N-HSQC	Mu B U-15N-(combinations of Leu, Ile, Gly, Ser, Glu, Arg, Ala),20 mM phosphate buffer	90% H20, 10% D2O	1.5 M NaCl	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITY	500

NMR Refinement
Method	Details	Software
simulated annealing	The structures are based on a total of 1047 NOE derived, and 55 dihedral constraints. There are no long-range NOEs observed for the first 8 residues which are disordered.	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	structures with lowest energy and no restraint violations with phi psi angles in allowed regions
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	High ionic conditions precluded many of the standard triple resonance experiments.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	3.1	Brunger
2	processing	NMRPipe		Delaglio
3	collection	VNMR

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.