2KIT

The solution structure of the reduced yeast TOR1 FATC domain bound to DPC micelles at 298K

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298
2	2D 1H-13C HSQC	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298
3	2D 1H-15N HSQC	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298
4	2D 1H-13C HSQC	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298
5	3D HNCA	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298
6	3D HCCH-TOCSY	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298
7	3D 1H-15N NOESY	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298
8	3D 1H-13C NOESY	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298
9	3D HACAHB-COSY	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298
10	3D HNHB	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298
11	{15N} SED 1H-13C HSQC	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298
12	{13C'} SED 1H-13C HSQC	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298
13	15N T1	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298
14	15N T2	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298
15	{1H}-15N-NOE	0.5 mM [U-13C; U-15N] y1fatc-1	95% H2O/5% D2O	150	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	800

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

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH	2.16.0	Schwieters, Kuszewski, Tjandra and Clore
2	chemical shift assignment	NMRView	5.2.2_01	Johnson, One Moon Scientific
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	structure analysis	ProcheckNMR		Laskowski and MacArthur
6	structure visualization	MOLMOL		Koradi, Billeter and Wuthrich
7	processing	XwinNMR	3.5	Bruker Biospin
8	analysis of 15n relaxation data	TENSOR2	2	P. Dosset, D. Marion, M. Blackledge
9	refinement	X-PLOR NIH	2.16.0	Schwieters, Kuszewski, Tjandra and Clore

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.