Experiment: 2K8H

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D CBCA(CO)NH	0.5-1.0mM [U-99% 13C; U-99% 15N] small ubiquitin-like modifier	90% H2O/10% D2O	0.2	6.25	ambient	298
2	3D C(CO)NH	0.5-1.0mM [U-99% 13C; U-99% 15N] small ubiquitin-like modifier	90% H2O/10% D2O	0.2	6.25	ambient	298
3	3D HNCO	0.5-1.0mM [U-99% 13C; U-99% 15N] small ubiquitin-like modifier	90% H2O/10% D2O	0.2	6.25	ambient	298
4	3D HBHA(CO)NH	0.5-1.0mM [U-99% 13C; U-99% 15N] small ubiquitin-like modifier	90% H2O/10% D2O	0.2	6.25	ambient	298
5	3D 1H-15N NOESY	0.5-1.0mM [U-99% 13C; U-99% 15N] small ubiquitin-like modifier	90% H2O/10% D2O	0.2	6.25	ambient	298
6	3D 1H-13C NOESY	0.5-1.0mM [U-99% 13C; U-99% 15N] small ubiquitin-like modifier	90% H2O/10% D2O	0.2	6.25	ambient	298
7	3D HNCACB	0.5-1.0mM [U-99% 13C; U-99% 15N] small ubiquitin-like modifier	90% H2O/10% D2O	0.2	6.25	ambient	298
8	3D H(CCO)NH	0.5-1.0mM [U-99% 13C; U-99% 15N] small ubiquitin-like modifier	90% H2O/10% D2O	0.2	6.25	ambient	298
9	3D HCCH-TOCSY	0.5-1.0mM [U-99% 13C; U-99% 15N] small ubiquitin-like modifier	90% H2O/10% D2O	0.2	6.25	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	500

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	500
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	CYANA		Guntert, Mumenthaler, Wuthrich
2	refinement	CYANA		Guntert, Mumenthaler, Wuthrich

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.