Experiment: 2MT4

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	400 uM [U-99% 13C; U-99% 15N] NTD-NUSA, 10 mM HEPES, 150 mM sodium chloride	95% H2O/5% D2O	0.16	7.8	ambient	298
2	2D 1H-13C HSQC	400 uM [U-99% 13C; U-99% 15N] NTD-NUSA, 10 mM HEPES, 150 mM sodium chloride	95% H2O/5% D2O	0.16	7.8	ambient	298
3	3D HNCO	400 uM [U-99% 13C; U-99% 15N] NTD-NUSA, 10 mM HEPES, 150 mM sodium chloride	95% H2O/5% D2O	0.16	7.8	ambient	298
4	3D HBHA(CO)NH	400 uM [U-99% 13C; U-99% 15N] NTD-NUSA, 10 mM HEPES, 150 mM sodium chloride	95% H2O/5% D2O	0.16	7.8	ambient	298
5	3D HCCH-TOCSY	400 uM [U-99% 13C; U-99% 15N] NTD-NUSA, 10 mM HEPES, 150 mM sodium chloride	95% H2O/5% D2O	0.16	7.8	ambient	298
6	3D 1H-15N NOESY	400 uM [U-99% 13C; U-99% 15N] NTD-NUSA, 10 mM HEPES, 150 mM sodium chloride	95% H2O/5% D2O	0.16	7.8	ambient	298
7	3D 1H-13C NOESY aliphatic	400 uM [U-99% 13C; U-99% 15N] NTD-NUSA, 10 mM HEPES, 150 mM sodium chloride	95% H2O/5% D2O	0.16	7.8	ambient	298
8	3D 1H-13C NOESY aromatic	400 uM [U-99% 13C; U-99% 15N] NTD-NUSA, 10 mM HEPES, 150 mM sodium chloride	95% H2O/5% D2O	0.16	7.8	ambient	298
9	3D HNCACB	400 uM [U-99% 13C; U-99% 15N] NTD-NUSA, 10 mM HEPES, 150 mM sodium chloride	95% H2O/5% D2O	0.16	7.8	ambient	298
10	3D CBCA(CO)NH	400 uM [U-99% 13C; U-99% 15N] NTD-NUSA, 10 mM HEPES, 150 mM sodium chloride	95% H2O/5% D2O	0.16	7.8	ambient	298
11	3D HN(CA)CO	400 uM [U-99% 13C; U-99% 15N] NTD-NUSA, 10 mM HEPES, 150 mM sodium chloride	95% H2O/5% D2O	0.16	7.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
distance geometry	AUTOMATED NOE ASSIGNMENT PROTOCOL	CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	All 3D non-noesy data acquired with non-uniform sampling and processed using Maximum Entropy reconstruction

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
2	collection	TopSpin	3.1	Bruker Biospin
3	processing	Rowland_NMR_Toolkit	3	J. C. Hoch & A. S. Stern
4	data analysis	TALOS	+	Cornilescu, Delaglio and Bax
5	peak picking	CCPNMR	2.2	CCPN
6	refinement	CYANA	3.0	Guntert, Mumenthaler and Wuthrich

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.