Experiment: 2ROO

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-13C HSQC	3.7 mM magi4	90% H2O/10% D2O		2.4	ambient	298
2	2D DQF-COSY	3.7 mM magi4	90% H2O/10% D2O		2.4	ambient	298
3	2D 1H-1H NOESY	3.7 mM magi4	90% H2O/10% D2O		2.4	ambient	298
4	2D 1H-1H TOCSY	3.7 mM magi4	90% H2O/10% D2O		2.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	750
2	Bruker	DMX	500

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH	2.9.1	Schwieters, Kuszewski, Tjandra and Clore
2	chemical shift assignment	ANSIG	3.3	Kraulis
3	peak picking	ANSIG	3.3	Kraulis
4	collection	XwinNMR	2.5	Bruker Biospin
5	processing	XwinNMR	2.5	Bruker Biospin
6	refinement	X-PLOR NIH	2.9.1	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 R01GM133198.