Experiment: 6V5D

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.9 mM [U-100% 13C; U-100% 15N] Ubiquitin	90% H2O/10% D2O	50 mM	6.5	1 atm	308	Bruker AVANCE DRX 600
2	2D 1H-15N HSQC	0.9 mM [U-100% 13C; U-100% 15N] Ubiquitin	90% H2O/10% D2O	50 mM	6.5	1 atm	308	Bruker AVANCE DRX 700
3	2D 1H-15N HSQC	0.9 mM [U-100% 13C; U-100% 15N] Ubiquitin	90% H2O/10% D2O	50 mM	6.5	1 atm	308	Bruker AVANCE DRX 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE DRX	600
2	Bruker	AVANCE DRX	700
3	Bruker	AVANCE DRX	800

NMR Refinement
Method	Details	Software
molecular dynamics		GROMACS

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	800
Conformers Submitted Total Number	176
Representative Model	1 (first structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
2	chemical shift assignment	CYANA		Guntert, Mumenthaler and Wuthrich
1	refinement	GROMACS		Lindahl, van der Spoel, Hess, Abraham

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.