Experiment: 2K2M

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8 mM [U-13C; U-15N] Eps8L1SH3	90% H2O/10% D2O		7.5	ambient	298
2	2D 1H-13C HSQC	0.8 mM [U-13C; U-15N] Eps8L1SH3	90% H2O/10% D2O		7.5	ambient	298
3	3D HNCA	0.8 mM [U-13C; U-15N] Eps8L1SH3	90% H2O/10% D2O		7.5	ambient	298
4	3D HN(CO)CA	0.8 mM [U-13C; U-15N] Eps8L1SH3	90% H2O/10% D2O		7.5	ambient	298
5	3D HNCACB	0.8 mM [U-13C; U-15N] Eps8L1SH3	90% H2O/10% D2O		7.5	ambient	298
6	3D CBCA(CO)NH	0.8 mM [U-13C; U-15N] Eps8L1SH3	90% H2O/10% D2O		7.5	ambient	298
7	3D iHNCACB	0.8 mM [U-13C; U-15N] Eps8L1SH3	90% H2O/10% D2O		7.5	ambient	298
8	3D iHNCA	0.8 mM [U-13C; U-15N] Eps8L1SH3	90% H2O/10% D2O		7.5	ambient	298
9	3D HCCH-COSY	0.8 mM [U-13C; U-15N] Eps8L1SH3	90% H2O/10% D2O		7.5	ambient	298
10	3D CC(CO)NH	0.8 mM [U-13C; U-15N] Eps8L1SH3	90% H2O/10% D2O		7.5	ambient	298
11	3D H(CCO)NH	0.8 mM [U-13C; U-15N] Eps8L1SH3	90% H2O/10% D2O		7.5	ambient	298
12	2D (HB)CB(CGCD)HD	0.8 mM [U-13C; U-15N] Eps8L1SH3	90% H2O/10% D2O		7.5	ambient	298
13	2D (HB)CB(CGCDCE)HE	0.8 mM [U-13C; U-15N] Eps8L1SH3	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	200
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

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

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.