Experiment: 2NLN

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	4 mM oncomodulin, U-15N, 0.15 M NaCl, 0.01 M Mes, pH 6.0, 90% H2O, 10% D2O	90% H2O/10% D2O	0.15 M NaCl, 0.01 M Mes	6.0	1 atm	293
2	3D_13C-separated_NOESY	4 mM oncomodulin, U-15N, 13C, 0.15 M NaCl, 0.01 M Mes, pH 6.0, 90% H2O, 10% D2O	90% H2O/10% D2O	0.15 M NaCl, 0.01 M Mes	6.0	1 atm	293
3	15N-IPAP-HSQC	4 mM oncomodulin, U-15N, 0.15 M NaCl, 0.01 M Mes, pH 6.0, 13 mg/mL Pf1 bacteriophage, 90% H2O, 10% D2O	90% H2O/10% D2O	0.15 M NaCl, 0.01 M Mes	6.0	1 atm	293
4	15N-HSQC	4 mM oncomodulin, U-15N, 0.15 M NaCl, 0.01 M Mes, pD 6.2	100% D2O	0.15 M NaCl, 0.01 M Mes	6.0	1 atm	293
5	HNHA	4 mM oncomodulin, U-15N, 0.15 M NaCl, 0.01 M Mes, pH 6.0, 90% H2O, 10% D2O	90% H2O/10% D2O	0.15 M NaCl, 0.01 M Mes	6.0	1 atm	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing using torsion angle molecular dynamics	The structures are based on a total of 2961 restraints: 2553 are NOE-derived distance constraints, 241 are dihedral angle restraints, 74 are distance restraints derived from putative hydrogen bonds, and 93 are angle restraints based on residual dipolar couplings	VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	This structure was determined using: 1. distance restraints collected from 3D NOESY experiments, 2. dihedral angle restraints based on coupling constants (HNHA), and chemical shift data (CSI, TALOS), 3. hydrogen-bond restraints (collected from H-D exchange measurements), 4. 1H-15N residual dipolar couplings

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR		varian
2	processing	NMRPipe		Delaglio, F. et al.
3	data analysis	Sparky		Goddard T.D., Kneller, D.G.
4	structure solution	ARIA	2.0a	Nilges, M. et al.
5	structure solution	CNS	1.1	Brunger, A.T. et al.
6	refinement	CNS	1.1	Brunger, A.T. et al.

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.