Experiment: 7D5F

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	1 mM 3Bulge, 70 mM potassium chloride, 20 mM potassium phosphate, 20 uM DSS	90% H2O/10% D2O	100 mM	7	1 atm	298	Bruker AVANCE II 600
2	2D 1H-1H NOESY	1 mM 3Bulge, 70 mM potassium chloride, 20 mM potassium phosphate, 20 uM DSS	100% D2O	100 mM	7	1 atm	298	Bruker AVANCE II 600

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

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		X-PLOR NIH
molecular dynamics		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker Biospin
2	processing	TopSpin	2.1	Bruker Biospin
3	peak picking	Sparky		Goddard
4	chemical shift assignment	Sparky		Goddard
5	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
6	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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 R01GM157729.