Experiment: 2LAS

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-13C; U-15N; U-2H] SUMO1, 1.0 mM M-IR2 peptide	90% H2O/10% D2O	0	6.8	ambient	298
2	3D HN(COCA)CB	0.5 mM [U-13C; U-15N; U-2H] SUMO1, 1.0 mM M-IR2 peptide	90% H2O/10% D2O	0	6.8	ambient	298
3	3D HNCACB	0.5 mM [U-13C; U-15N; U-2H] SUMO1, 1.0 mM M-IR2 peptide	90% H2O/10% D2O	0	6.8	ambient	298
4	3D HNCA	0.5 mM [U-13C; U-15N; U-2H] SUMO1, 1.0 mM M-IR2 peptide	90% H2O/10% D2O	0	6.8	ambient	298
5	3D HN(CO)CA	0.5 mM [U-13C; U-15N; U-2H] SUMO1, 1.0 mM M-IR2 peptide	90% H2O/10% D2O	0	6.8	ambient	298
6	3D 15N-edited NOESYHSQC	0.5 mM [U-15N]; perdeuterated SUMO1, 0.6 mM M-IR2 peptide	90% H2O/10% D2O	0	6.8	ambient	298
7	2D 1H-1H TOCSY	0.5 mM [U-15N]; perdeuterated SUMO1, 0.6 mM M-IR2 peptide	90% H2O/10% D2O	0	6.8	ambient	298
8	2D 1H-1H NOESY	0.5 mM [U-15N]; perdeuterated SUMO1, 0.6 mM M-IR2 peptide	90% H2O/10% D2O	0	6.8	ambient	298
9	2D 1H-13C HSQC aliphatic	0.6 mM [U-15N; U-2H] SUMO1, 0.4 mM M-IR2 peptide	100% D2O	0	6.8	ambient	298
10	2D 1H-13C HSQC aromatic	0.6 mM [U-15N; U-2H] SUMO1, 0.4 mM M-IR2 peptide	100% D2O	0	6.8	ambient	298
11	2D 1H-1H TOCSY	0.6 mM [U-15N; U-2H] SUMO1, 0.4 mM M-IR2 peptide	100% D2O	0	6.8	ambient	298
12	2D 1H-1H TOCSY	0.6 mM [U-15N; U-2H] SUMO1, 0.4 mM M-IR2 peptide	100% D2O	0	6.8	ambient	298
13	2D 1H-13C HSQC-TOCSY	0.6 mM [U-15N; U-2H] SUMO1, 0.4 mM M-IR2 peptide	100% D2O	0	6.8	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker
2	processing	TopSpin	2.1	Bruker
3	chemical shift assignment	Sparky	3.113	Goddard
4	structure solution	HADDOCK	2.0	Bonvin
5	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
6	data analysis	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
7	refinement	HADDOCK		Bonvin

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.