1M31

Three-Dimensional Solution Structure of Apo-Mts1

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	3mM Mts1, U-15N, 16mM D11-Tris, 2mM EGTA, 0.3mM NAN3, 8mM NaCl, 6mM DTT	93% H2O/7% D2O	25mM	6.5	ambient	310
2	HNHA	3mM Mts1, U-15N, 16mM D11-Tris, 2mM EGTA, 0.3mM NAN3, 8mM NaCl, 6mM DTT	93% H2O/7% D2O	25mM	6.5	ambient	310
3	2D 1H-15N HSQC	3mM Mts1, U-15N, 16mM D11-Tris, 2mM EGTA, 0.3mM NAN3, 8mM NaCl, 6mM DTT	93% H2O/7% D2O	25mM	6.5	ambient	310
4	3D_15N_separated_HOHAHA	3mM Mts1, U-15N, 16mM D11-Tris, 2mM EGTA, 0.3mM NAN3, 8mM NaCl, 6mM DTT	93% H2O/7% D2O	25mM	6.5	ambient	310
5	4D_13C-separated_NOESY	3mM Mts1, U-15N, 16mM D11-Tris, 2mM EGTA, 0.3mM NAN3, 8mM NaCl, 6mM DTT	93% H2O/7% D2O	25mM	6.5	ambient	310
6	3D HNCACB	3mM Mts1, U-15N, 16mM D11-Tris, 2mM EGTA, 0.3mM NAN3, 8mM NaCl, 6mM DTT	93% H2O/7% D2O	25mM	6.5	ambient	310

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

NMR Refinement
Method	Details	Software
Distance Geometry, Simulated Annealing		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	75
Conformers Submitted Total Number	20
Representative Model	8 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker
2	processing	NMRPipe	1.8	Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., and Bax, A.
3	structure solution	X-PLOR	3.851	Brunger, A.T.
4	refinement	X-PLOR	3.851	Brunger, A.T.

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.