Experiment: 6PQT

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-13C NOESY	200 uM [U-99% 13C; U-99% 15N] CT-IC 1-88	95% H2O/5% D2O	100 mM	6.5	1 atm	288	Bruker AVANCE III 800
2	3D 1H-15N NOESY	200 uM [U-99% 13C; U-99% 15N] CT-IC 1-88	95% H2O/5% D2O	100 mM	6.5	1 atm	288	Bruker AVANCE III 800
3	3D HNCO	200 uM [U-99% 13C; U-99% 15N] CT-IC 1-88	95% H2O/5% D2O	100 mM	6.5	1 atm	288	Bruker AVANCE III 800
5	3D HNCACB	200 uM [U-99% 13C; U-99% 15N] CT-IC 1-88	95% H2O/5% D2O	100 mM	6.5	1 atm	288	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure calculation	ARIA		Linge, O'Donoghue and Nilges
3	chemical shift assignment	CcpNmr Analysis		CCPN
4	peak picking	CcpNmr Analysis		CCPN

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.