Experiment: 2LOW

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-13C HSQC/HMQC	.9 mM [U-99% 13C; U-99% 15N] AR55, 50 % [U-99% 2H] hexafluoroisopropanol, 1 mM DSS, 5 mM [U-99% 2H] DTT, 40 % H2O, 10 % [U-99% 2H] D2O	50% Hexafluoroisopropanol/40% H2O /10% D2O				310
2	3D HNCO	.9 mM [U-99% 13C; U-99% 15N] AR55, 50 % [U-99% 2H] hexafluoroisopropanol, 1 mM DSS, 5 mM [U-99% 2H] DTT, 40 % H2O, 10 % [U-99% 2H] D2O	50% Hexafluoroisopropanol/40% H2O /10% D2O				310
3	HNcaCO (H[N[ca[CO]]])	.9 mM [U-99% 13C; U-99% 15N] AR55, 50 % [U-99% 2H] hexafluoroisopropanol, 1 mM DSS, 5 mM [U-99% 2H] DTT, 40 % H2O, 10 % [U-99% 2H] D2O	50% Hexafluoroisopropanol/40% H2O /10% D2O				310
4	3D HNCA	.9 mM [U-99% 13C; U-99% 15N] AR55, 50 % [U-99% 2H] hexafluoroisopropanol, 1 mM DSS, 5 mM [U-99% 2H] DTT, 40 % H2O, 10 % [U-99% 2H] D2O	50% Hexafluoroisopropanol/40% H2O /10% D2O				310
5	HNcoCACB (H[N[co[{CA\|ca[C]}]]])	.9 mM [U-99% 13C; U-99% 15N] AR55, 50 % [U-99% 2H] hexafluoroisopropanol, 1 mM DSS, 5 mM [U-99% 2H] DTT, 40 % H2O, 10 % [U-99% 2H] D2O	50% Hexafluoroisopropanol/40% H2O /10% D2O				310
6	3D HNCA	.9 mM [U-99% 13C; U-99% 15N] AR55, 50 % [U-99% 2H] hexafluoroisopropanol, 1 mM DSS, 5 mM [U-99% 2H] DTT, 40 % H2O, 10 % [U-99% 2H] D2O	50% Hexafluoroisopropanol/40% H2O /10% D2O				310
7	3D HN(CO)CA	.9 mM [U-99% 13C; U-99% 15N] AR55, 50 % [U-99% 2H] hexafluoroisopropanol, 1 mM DSS, 5 mM [U-99% 2H] DTT, 40 % H2O, 10 % [U-99% 2H] D2O	50% Hexafluoroisopropanol/40% H2O /10% D2O				310
8	3D 1H-15N TOCSY	.9 mM [U-99% 13C; U-99% 15N] AR55, 50 % [U-99% 2H] hexafluoroisopropanol, 1 mM DSS, 5 mM [U-99% 2H] DTT, 40 % H2O, 10 % [U-99% 2H] D2O	50% Hexafluoroisopropanol/40% H2O /10% D2O				310
9	3D 1H-15N NOESY	.9 mM [U-99% 13C; U-99% 15N] AR55, 50 % [U-99% 2H] hexafluoroisopropanol, 1 mM DSS, 5 mM [U-99% 2H] DTT, 40 % H2O, 10 % [U-99% 2H] D2O	50% Hexafluoroisopropanol/40% H2O /10% D2O				310
10	3D HCCH-TOCSY	.9 mM [U-99% 13C; U-99% 15N] AR55, 50 % [U-99% 2H] hexafluoroisopropanol, 1 mM DSS, 5 mM [U-99% 2H] DTT, 40 % H2O, 10 % [U-99% 2H] D2O	50% Hexafluoroisopropanol/40% H2O /10% D2O				310
11	3D 1H-13C NOESY	.9 mM [U-99% 13C; U-99% 15N] AR55, 50 % [U-99% 2H] hexafluoroisopropanol, 1 mM DSS, 5 mM [U-99% 2H] DTT, 40 % H2O, 10 % [U-99% 2H] D2O	50% Hexafluoroisopropanol/40% H2O /10% D2O				310
12	HSQC_NOESY_125ms_HSQC (h[C]_H[N].NOESY)	.9 mM [U-99% 13C; U-99% 15N] AR55, 50 % [U-99% 2H] hexafluoroisopropanol, 1 mM DSS, 5 mM [U-99% 2H] DTT, 40 % H2O, 10 % [U-99% 2H] D2O	50% Hexafluoroisopropanol/40% H2O /10% D2O				310
13	15NHSQC	.9 mM [U-99% 13C; U-99% 15N] AR55, 50 % [U-99% 2H] hexafluoroisopropanol, 1 mM DSS, 5 mM [U-99% 2H] DTT, 40 % H2O, 10 % [U-99% 2H] D2O	50% Hexafluoroisopropanol/40% H2O /10% D2O				310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	700

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics		CcpNmr Analysis

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	40
Representative Model	1 (extended conformation)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CcpNmr Analysis	2.2	CCPN
2	peak picking	CcpNmr Analysis	2.2	CCPN
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
5	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.