Experiment: 6L0L

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
2	3D HNCO	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
3	3D HN(CA)CO	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
4	3D HNCA	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
5	3D HN(CO)CA	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
6	3D CBCA(CO)NH	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
7	3D HNCACB	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
8	2D 1H-13C HSQC	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
9	2D 1H-13C HSQC	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	100% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
11	2D 1H-13C HSQC	0.6 mM [U-10% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 700
13	2D 1H-13C HSQC aromatic	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
10	3D 15N-NOESY-HSQC	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
12	3D 13C-NOESY	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
14	3D 13C-NOESY	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	100% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
15	3D 13C-aromatic-NOESY	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
16	3D HCCH-TOCSY	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
17	3D H(C)CH-TOCOSY	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	100% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600
18	3D HBHA(CO)NH	0.6 mM [U-99% 13C; U-99% 15N] Hydra-1ubq	90% H2O/10% D2O	50 mM	6.5	1 bar	298	Varian UNITYPLUS 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	600
2	Varian	UNITYPLUS	700

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

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	refinement	CYANA	2.1	Guntert P.
2	chemical shift assignment	Sparky		Goddard
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	peak picking	XEASY		Bartels et al.

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.