Experiment: 2MZ0

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-13C; U-15N] protein, 0.04 mM potassium chloride, 0.02 mM potassium phosphate, 1 mM sodium azide	95% H2O/5% D2O	0.16	6.5	ambient	298
2	3D HNCACB	1 mM [U-13C; U-15N] protein, 0.04 mM potassium chloride, 0.02 mM potassium phosphate, 1 mM sodium azide	95% H2O/5% D2O	0.16	6.5	ambient	298
3	3D CBCA(CO)NH	1 mM [U-13C; U-15N] protein, 0.04 mM potassium chloride, 0.02 mM potassium phosphate, 1 mM sodium azide	95% H2O/5% D2O	0.16	6.5	ambient	298
4	3D HNCO	1 mM [U-13C; U-15N] protein, 0.04 mM potassium chloride, 0.02 mM potassium phosphate, 1 mM sodium azide	95% H2O/5% D2O	0.16	6.5	ambient	298
5	3D HCCH-TOCSY	1 mM [U-13C; U-15N] protein, 0.04 mM potassium chloride, 0.02 mM potassium phosphate, 1 mM sodium azide	95% H2O/5% D2O	0.16	6.5	ambient	298
6	3D H(CCO)NH	1 mM [U-13C; U-15N] protein, 0.04 mM potassium chloride, 0.02 mM potassium phosphate, 1 mM sodium azide	95% H2O/5% D2O	0.16	6.5	ambient	298
7	3D C(CO)NH	1 mM [U-13C; U-15N] protein, 0.04 mM potassium chloride, 0.02 mM potassium phosphate, 1 mM sodium azide	95% H2O/5% D2O	0.16	6.5	ambient	298
8	3D 1H-15N NOESY	1 mM [U-13C; U-15N] protein, 0.04 mM potassium chloride, 0.02 mM potassium phosphate, 1 mM sodium azide	95% H2O/5% D2O	0.16	6.5	ambient	298
9	3D 1H-13C NOESY	1 mM [U-13C; U-15N] protein, 0.04 mM potassium chloride, 0.02 mM potassium phosphate, 1 mM sodium azide	95% H2O/5% D2O	0.16	6.5	ambient	298
10	3D HNHA	1 mM [U-13C; U-15N] protein, 0.04 mM potassium chloride, 0.02 mM potassium phosphate, 1 mM sodium azide	95% H2O/5% D2O	0.16	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	850
2	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
torsion angle dynamics		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH	2.37	Schwieters, C. et al.
2	processing	NMRPipe	7.5	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	peak picking	Sparky	3.113	Goddard
4	chemical shift assignment	Sparky	3.113	Goddard
5	geometry optimization	TALOS	3.80F1	Cornilescu, Delaglio and Bax
6	collection	TopSpin	3.1	Bruker Biospin
7	refinement	X-PLOR NIH	2.37	Schwieters, C. et al.

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.