Experiment: 1MQ1

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	U-2H, U-15N S100B (0.35 mM) unlabelled TRTK-12 (0.80 mM) 1 mM CaCl2	90% H20, 10% D20	35 mM KCl	7.05	ambient	308
3	3D_13C/15N-separated_NOESY	U-13C, U-15N S100B (1.0 mM) 13C-acetyl, 13C-Ile TRTK-12 (1.2 mM) 3 mM CaCl2	90% H20, 10% D20	35 mM KCl	7.05	ambient	308
4	3D_13C/15N-separated_NOESY	U-13C, U-15N S100B (1.0 mM) unlabelled TRTK-12 (1.2 mM) 3 mM CaCl2	90% H20, 10% D20	35 mM KCl	7.05	ambient	308
5	3D_15N-separated_NOESY	U-13C, U-15N S100B (1.0 mM) unlabelled TRTK-12 (1.2 mM) 3 mM CaCl2	90% H20, 10% D20	35 mM KCl	7.05	ambient	308
6	13C f1-edited,f3-filtered NOESY	U-13C/U-12C S100B heterodimer (1.0mM) Unlabelled TRTK-12 (1.2 mM) 3 mM CaCl2	90% H20, 10% D20	35 mM KCl	7.05	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITY	500
2	Varian	INOVA	600

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	80
Conformers Submitted Total Number	17
Representative Model	16 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	6.1B/ 6.1C	Varian, Inc.
2	processing	NMRPipe	2.1	Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., Bax, A.
3	data analysis	PIPP	4.3.3	Garrett, D.S., Powers, R., Gronenborn, A.M., Clore, G.M.
4	structure solution	CNS	1.1	Brunger, A., Adams, P.D., Clore, G.M., Delano, W.I., Gros, P., Grosse-Kunstleve, R.W., Jiang, J.-S., Kuszewski, J., Nilges, M., Pannu, N.S., Read, R.J., Rice, L.M., Simonson, T., Warren, G.I.
5	refinement	CNS	1.1	Brunger 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.