Experiment: 2M49

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.2 mM [U-100% 13C; U-100% 15N] S100B-1, 20 mM TRIS-2, 50 mM ammonium sulfate-3, 5 mM calcium chloride-4, 5 mM DTT-5, 0.01 % sodium azide-6	90% H2O/10% D2O	0.050	7.2	ambient	298
2	3D HNCA	1.2 mM [U-100% 13C; U-100% 15N] S100B-1, 20 mM TRIS-2, 50 mM ammonium sulfate-3, 5 mM calcium chloride-4, 5 mM DTT-5, 0.01 % sodium azide-6	90% H2O/10% D2O	0.050	7.2	ambient	298
3	3D HN(CO)CA	1.2 mM [U-100% 13C; U-100% 15N] S100B-1, 20 mM TRIS-2, 50 mM ammonium sulfate-3, 5 mM calcium chloride-4, 5 mM DTT-5, 0.01 % sodium azide-6	90% H2O/10% D2O	0.050	7.2	ambient	298
4	3D HNCO	1.2 mM [U-100% 13C; U-100% 15N] S100B-1, 20 mM TRIS-2, 50 mM ammonium sulfate-3, 5 mM calcium chloride-4, 5 mM DTT-5, 0.01 % sodium azide-6	90% H2O/10% D2O	0.050	7.2	ambient	298
5	3D HCACO	1.2 mM [U-100% 13C; U-100% 15N] S100B-1, 20 mM TRIS-2, 50 mM ammonium sulfate-3, 5 mM calcium chloride-4, 5 mM DTT-5, 0.01 % sodium azide-6	90% H2O/10% D2O	0.050	7.2	ambient	298
6	3D CBCA(CO)NH	1.2 mM [U-100% 13C; U-100% 15N] S100B-1, 20 mM TRIS-2, 50 mM ammonium sulfate-3, 5 mM calcium chloride-4, 5 mM DTT-5, 0.01 % sodium azide-6	90% H2O/10% D2O	0.050	7.2	ambient	298
7	3D HNCACB	1.2 mM [U-100% 13C; U-100% 15N] S100B-1, 20 mM TRIS-2, 50 mM ammonium sulfate-3, 5 mM calcium chloride-4, 5 mM DTT-5, 0.01 % sodium azide-6	90% H2O/10% D2O	0.050	7.2	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	700

NMR Refinement
Method	Details	Software
simulated annealing		VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ	3.2	Varian
2	processing	VnmrJ	3.2	Varian
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard
5	data analysis	Sparky		Goddard
6	structure solution	HADDOCK		Alexandre Bonvin
7	refinement	HADDOCK		Alexandre 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.