Experiment: 2JTE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM SH3-C, 1 mM [U-98% 15N] SH3-C, 1 mM [U-98% 13C; U-98% 15N] SH3-C	90% H2O/10% D2O	100	2.0	ambient	298
2	3D CBCA(CO)NH	1 mM SH3-C, 1 mM [U-98% 15N] SH3-C, 1 mM [U-98% 13C; U-98% 15N] SH3-C	90% H2O/10% D2O	100	2.0	ambient	298
3	3D HNCACB	1 mM SH3-C, 1 mM [U-98% 15N] SH3-C, 1 mM [U-98% 13C; U-98% 15N] SH3-C	90% H2O/10% D2O	100	2.0	ambient	298
4	3D HNCO	1 mM SH3-C, 1 mM [U-98% 15N] SH3-C, 1 mM [U-98% 13C; U-98% 15N] SH3-C	90% H2O/10% D2O	100	2.0	ambient	298
5	3D HBHA(CO)NH	1 mM SH3-C, 1 mM [U-98% 15N] SH3-C, 1 mM [U-98% 13C; U-98% 15N] SH3-C	90% H2O/10% D2O	100	2.0	ambient	298
6	3D HCCH-TOCSY	1 mM SH3-C, 1 mM [U-98% 15N] SH3-C, 1 mM [U-98% 13C; U-98% 15N] SH3-C	90% H2O/10% D2O	100	2.0	ambient	298
7	3D 1H-15N NOESY	1 mM SH3-C, 1 mM [U-98% 15N] SH3-C, 1 mM [U-98% 13C; U-98% 15N] SH3-C	90% H2O/10% D2O	100	2.0	ambient	298
8	3D 1H-15N TOCSY	1 mM SH3-C, 1 mM [U-98% 15N] SH3-C, 1 mM [U-98% 13C; U-98% 15N] SH3-C	90% H2O/10% D2O	100	2.0	ambient	298
9	3D 1H-15N NOESY	1 mM SH3-C, 1 mM [U-98% 15N] SH3-C, 1 mM [U-98% 13C; U-98% 15N] SH3-C	90% H2O/10% D2O	100	2.0	ambient	298
10	2D 1H-1H NOESY	1 mM SH3-C	100% D2O	100	2.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	Uniform NMR System	600
2	Varian	INOVA	800

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	300
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	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.