Experiment: 6AHZ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	25 % v/v deturated expect hydroxyl group trifluoroethanol, 1 mM pstd_35aa, 65 % v/v H2O, 20 mM PBS, 10 % v/v D2O	25% TFE/65% H2O/10% D2O	20 mM	7.0	1 atm	298	Agilent DD2 800MHz 800
2	2D 1H-1H NOESY	25 % v/v deturated expect hydroxyl group trifluoroethanol, 1 mM pstd_35aa, 65 % v/v H2O, 20 mM PBS, 10 % v/v D2O	25% TFE/65% H2O/10% D2O	20 mM	7.0	1 atm	298	Agilent DD2 800MHz 800
3	2D 1H-13C HSQC	25 % v/v deturated expect hydroxyl group trifluoroethanol, 1 mM pstd_35aa, 65 % v/v H2O, 20 mM PBS, 10 % v/v D2O	25% TFE/65% H2O/10% D2O	20 mM	7.0	1 atm	298	Agilent DD2 800MHz 800
4	2D 1H-15N HSQC	25 % v/v deturated expect hydroxyl group trifluoroethanol, 1 mM pstd_35aa, 65 % v/v H2O, 20 mM PBS, 10 % v/v D2O	25% TFE/65% H2O/10% D2O	20 mM	7.0	1 atm	298	Agilent DD2 800MHz 800
5	2D 1H-13C HSQCTOXY	25 % v/v deturated expect hydroxyl group trifluoroethanol, 1 mM pstd_35aa, 65 % v/v H2O, 20 mM PBS, 10 % v/v D2O	25% TFE/65% H2O/10% D2O	20 mM	7.0	1 atm	298	Agilent DD2 800MHz 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Agilent	DD2 800MHz	800

NMR Refinement
Method	Details	Software
simulated annealing		CNS

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	CcpNMR		CCPN
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	collection	VnmrJ	3.2	Agilent
4	structure calculation	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
5	structure calculation	ARIA		Linge, O'Donoghue and Nilges

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.