Experiment: 2ROL

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
2	2D 1H-13C HSQC	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
3	3D HNCA	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
4	3D HN(CO)CA	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
5	3D HNCACB	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
6	3D CBCA(CO)NH	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
7	3D iHNCACB	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
8	3D iHNCA	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
9	3D HCCH-COSY	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
10	3D CC(CO)NH	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
11	3D H(CCO)NH	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
12	2D (HB)CB(CGCD)HD	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
13	2D (HB)CB(CGCDCE)HE	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
14	3D 1H-15N NOESY	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
15	3D 1H-13C NOESY	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
16	3D 1H-15N NOESY filteded/edited	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298
17	3D 1H-13C NOESY filtered/edited	0.8mM [U-98% 13C; U-98% 15N] Eps8L1SH3; 2.4mM CD3e peptide; 90% H2O/10% D2O	90% H2O/10% D2O		7.5	AMBIENT	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.0	Guntert, Mumenthaler and Wuthrich
2	refinement	Amber	8.0	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, and Kollm
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard
5	data analysis	Sparky		Goddard
6	collection	VNMR		Varian
7	processing	VNMR		Varian

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.