Experiment: 2RU1

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-99% 13C; U-99% 15N] entity-1, 50 mM sodium phosphate-2, 50 mM potassium chloride-3	90% H2O/10% D2O		5.8	ambient atm	298
2	3D 1H-15N NOESY	1 mM [U-99% 13C; U-99% 15N] entity-1, 50 mM sodium phosphate-2, 50 mM potassium chloride-3	90% H2O/10% D2O		5.8	ambient atm	298
3	3D CBCA(CO)NH	1 mM [U-99% 13C; U-99% 15N] entity-1, 50 mM sodium phosphate-2, 50 mM potassium chloride-3	90% H2O/10% D2O		5.8	ambient atm	298
4	3D HNCACB	1 mM [U-99% 13C; U-99% 15N] entity-1, 50 mM sodium phosphate-2, 50 mM potassium chloride-3	90% H2O/10% D2O		5.8	ambient atm	298
5	3D C(CO)NH	1 mM [U-99% 13C; U-99% 15N] entity-1, 50 mM sodium phosphate-2, 50 mM potassium chloride-3	90% H2O/10% D2O		5.8	ambient atm	298
6	3D H(CCO)NH	1 mM [U-99% 13C; U-99% 15N] entity-1, 50 mM sodium phosphate-2, 50 mM potassium chloride-3	90% H2O/10% D2O		5.8	ambient atm	298
7	3D HBHA(CO)NH	1 mM [U-99% 13C; U-99% 15N] entity-1, 50 mM sodium phosphate-2, 50 mM potassium chloride-3	90% H2O/10% D2O		5.8	ambient atm	298
8	2D 1H-13C HSQC	1 mM [U-99% 13C; U-99% 15N] entity-4, 50 mM sodium phosphate-5, 50 mM potassium chloride-6	100% D2O		5.8	ambient atm	298
9	3D 1H-13C NOESY	1 mM [U-99% 13C; U-99% 15N] entity-4, 50 mM sodium phosphate-5, 50 mM potassium chloride-6	100% D2O		5.8	ambient atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
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	CYANA		Guntert, Mumenthaler and Wuthrich
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	Sparky		Goddard
4	refinement	CYANA

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.