Experiment: 6U79

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-99% 13C; U-99% 15N] 1, 0.5 mM 99% 13C; U-99% 15N] 2, 0.5 mM [U-99% 13C; U-99% 15N] 3, 0.5 mM [U-99% 13C; U-99% 15N] 4, 0.5 mM [U-99% 13C; U-99% 15N] 5	90% H2O/10% D2O	20 mM	6.0	1 atm	298	Bruker AVANCE II 600
2	2D NOESY	0.5 mM [U-99% 13C; U-99% 15N] 1, 0.5 mM 99% 13C; U-99% 15N] 2, 0.5 mM [U-99% 13C; U-99% 15N] 3, 0.5 mM [U-99% 13C; U-99% 15N] 4, 0.5 mM [U-99% 13C; U-99% 15N] 5	90% H2O/10% D2O	20 mM	6.0	1 atm	298	Bruker AVANCE II 800
3	2D 1H-1H TOCSY	0.5 mM [U-99% 13C; U-99% 15N] 1, 0.5 mM 99% 13C; U-99% 15N] 2, 0.5 mM [U-99% 13C; U-99% 15N] 3, 0.5 mM [U-99% 13C; U-99% 15N] 4, 0.5 mM [U-99% 13C; U-99% 15N] 5	90% H2O/10% D2O	20 mM	6.0	1 atm	298	Bruker AVANCE II 600
4	1H proton	0.5 mM [U-99% 13C; U-99% 15N] 1, 0.5 mM 99% 13C; U-99% 15N] 2, 0.5 mM [U-99% 13C; U-99% 15N] 3, 0.5 mM [U-99% 13C; U-99% 15N] 4, 0.5 mM [U-99% 13C; U-99% 15N] 5	90% H2O/10% D2O	20 mM	6.0	1 atm	298	Bruker AVANCE II 600
5	2D 1H-13C HSQC	0.5 mM [U-99% 13C; U-99% 15N] 1, 0.5 mM 99% 13C; U-99% 15N] 2, 0.5 mM [U-99% 13C; U-99% 15N] 3, 0.5 mM [U-99% 13C; U-99% 15N] 4, 0.5 mM [U-99% 13C; U-99% 15N] 5	90% H2O/10% D2O	20 mM	6.0	1 atm	298	Bruker AVANCE II 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	600
2	Bruker	AVANCE II	800

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	150
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger A. T. et.al.
2	structure calculation	Sparky		Goddard
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard

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.