2K39

Recognition dynamics up to microseconds revealed from RDC derived ubiquitin ensemble in solution

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, 50 mM sodium phosphate	90% H2O/10% D2O	50	6.5	ambient	308
2	2D 1H-15N HSQC	0.6 mM [U-100% 13C; U-100% 15N] ubiquitin, 50 mM sodium phosphate	90% H2O/10% D2O

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

NMR Refinement
Method	Details	Software
simulated annealing	molecular dynamics simulated annealing ensemble refinement	NMRDraw

NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number	1000
Conformers Submitted Total Number	116
Representative Model	1 (n/a)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	refinement	GROMACS		van Gunsteren and Berendsen
3	data analysis	CONCOORD		de Groot, van Aalten, Scheek, Amadei, Vriend and Berendsen

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.