Experiment: 6NU0

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.15 mM [U-99% 13C; U-99% 15N] NS1 effector domain, 20 mM sodium phosphate, 80 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	80 mM	7	1 atm	298	Bruker AVANCE 600
2	3D HNCO	0.15 mM [U-99% 13C; U-99% 15N] NS1 effector domain, 20 mM sodium phosphate, 80 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	80 mM	7	1 atm	298	Bruker AVANCE 800
3	3D HNCACB	0.15 mM [U-99% 13C; U-99% 15N] NS1 effector domain, 20 mM sodium phosphate, 80 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	80 mM	7	1 atm	298	Bruker AVANCE 600
4	3D CBCA(CO)NH	0.15 mM [U-99% 13C; U-99% 15N] NS1 effector domain, 20 mM sodium phosphate, 80 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	80 mM	7	1 atm	298	Bruker AVANCE 600
5	3D H(CCO)NH	0.15 mM [U-99% 13C; U-99% 15N] NS1 effector domain, 20 mM sodium phosphate, 80 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	80 mM	7	1 atm	298	Bruker AVANCE 600
6	3D 1H-15N TOCSY	0.15 mM [U-99% 13C; U-99% 15N] NS1 effector domain, 20 mM sodium phosphate, 80 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	80 mM	7	1 atm	298	Bruker AVANCE 600
7	3D 1H-15N NOESY	0.15 mM [U-99% 13C; U-99% 15N] NS1 effector domain, 20 mM sodium phosphate, 80 mM sodium chloride, 1 mM DTT	90% H2O/10% D2O	80 mM	7	1 atm	298	Bruker AVANCE 800
8	3D 1H-13C NOESY aliphatic	0.15 mM [U-99% 13C; U-99% 15N] NS1 effector domain, 20 mM sodium phosphate, 80 mM sodium chloride, 1 mM DTT	100% D2O	80 mM	7	1 atm	298	Bruker AVANCE 600
9	3D 1H-13C NOESY aromatic	0.15 mM [U-99% 13C; U-99% 15N] NS1 effector domain, 20 mM sodium phosphate, 80 mM sodium chloride, 1 mM DTT	100% D2O	80 mM	7	1 atm	298	Bruker AVANCE 800

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

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	40
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	Sparky	NMRFAM-Sparky 1.3	Goddard
4	peak picking	Sparky	NMRFAM-Sparky 1.3	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.