Experiment: 5T1N

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	1 mM [U-13C; U-15N] NPr, 25 mM Tris	93% H2O/7% D2O	25 mM	7	1 atm	308	Varian INOVA 600
2	3D 1H-13C NOESY	1 mM [U-13C; U-15N] NPr, 25 mM Tris	93% H2O/7% D2O	25 mM	7	1 atm	308	Varian INOVA 600
3	4D HNHC NOESY	1 mM [U-13C; U-15N] NPr, 25 mM Tris	93% H2O/7% D2O	25 mM	7	1 atm	308	Varian INOVA 600
4	3D HNCACB	0.6 mM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA	93% H2O/7% D2O	25 mM	7	1 atm	308	Bruker AVANCE 600
15	2D IPAP	0.6 mM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA	93% H2O/7% D2O	108 mM	7.5	1 atm	300	Bruker AVANCE 600
16	2D IPAP	0.6 mM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA	93% H2O/7% D2O	108 mM	7.5	1 atm	300	Bruker AVANCE 600
17	3D HNCACB	0.6 mM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA	93% H2O/7% D2O	108 mM	7.5	1 atm	300	Bruker AVANCE 600
20	2D 1H-15N HSQC	0.6 mM [U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA	93% H2O/7% D2O	108 mM	7.5	1 atm	300	Bruker AVANCE 800
18	2D 1H-15N HSQC	0.6 mM [U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA	93% H2O/7% D2O	108 mM	7.5	1 atm	300	Bruker AVANCE 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	800
3	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics	Structure was refined using PDB ID 5T17 as a starting structure.	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
2	chemical shift assignment	Analysis	2.4.2	CCPN
12	chemical shift assignment	PIPP		Garrett
13	peak picking	PIPP		Garrett
4	peak picking	Analysis	2.4.2	CCPN
5	collection	VNMR		Varian
6	collection	TopSpin	3.0	Bruker Biospin
7	processing	NMRPipe	8.2	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
8	structure calculation	X-PLOR NIH	2.37.7	Schwieters, Kuszewski, Tjandra and Clore
9	refinement	X-PLOR NIH	2.37.7	Schwieters, Kuszewski, Tjandra and Clore
10	data analysis	TALOS-N	4.12	Cornilescu, Delaglio and Bax
11	geometry optimization	Gaussian	9	Gaussian, Inc.

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.