Experiment: 8Q5Q

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	0.8 mM d(ATTTC)3	90% H2O/10% D2O	20 mM	6.0	1 bar	278	Bruker AVANCE NEO 600
2	2D NOESY	0.8 mM d(ATTTC)3	90% H2O/10% D2O	40 mM	6.0	1 bar	278	Bruker AVANCE NEO 600
3	2D 1H-13C HSQC	0.8 mM [U-13C; U-15N] d(ATTTC)3	90% H2O/10% D2O	20 mM	6.0	1 bar	278	Bruker AVANCE NEO 800
4	2D 1H-13C HSQC	0.8 mM [U-13C; U-15N] d(ATTTC)3	90% H2O/10% D2O	40 mM	6.0	1 bar	278	Bruker AVANCE NEO 800
5	2D 1H-15N HSQC	0.8 mM [U-13C; U-15N] d(ATTTC)3	90% H2O/10% D2O	40 mM	6.0	1 bar	278	Bruker AVANCE NEO 800

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

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	TopSpin		Bruker Biospin
2	structure calculation	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
3	chemical shift assignment	NMRFAM-SPARKY		Lee, Tonelli and Markley

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 R01GM157729.