Experiment: 2LY0

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	2 mM mM [U-100% 15N] protein	90% H2O/10% D2O	0.05	6.8	ambient	313
2	3D HNCO	2 mM mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	6.8	ambient	313
3	3D HNCA	2 mM mM [U-100% 13C; U-100% 15N; U-80% 2H] protein	90% H2O/10% D2O	0.05	6.8	ambient	313
4	3D HNCACB	2 mM mM [U-100% 13C; U-100% 15N; U-80% 2H] protein	90% H2O/10% D2O	0.05	6.8	ambient	313
5	3D 1H-15N NOESY	2 mM mM [U-100% 13C; U-100% 15N; U-80% 2H] protein	90% H2O/10% D2O	0.05	6.8	ambient	313
6	3D 1H-13C NOESY	2 mM mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	6.8	ambient	313
7	3D 1H-13C NOESY	2mM mM mixature of 50% 13C15N and 50% 12C14N protein	90% H2O/10% D2O	0.05	6.8	ambient	313
8	3D 1H-13C NOESY	2mM mM 13C15N of V27A30N31I33G34 protein	90% H2O/10% D2O	0.05	6.8	ambient	313
9	2D 1H-13C HSQC	2 mM mM [U-10% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	6.8	ambient	313
10	3D CCH_TOCSY	2 mM mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.05	6.8	ambient	313

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

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	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	XEASY		Bartels et al.
3	peak picking	XEASY		Bartels et al.
4	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
5	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.