Experiment: 6W3M

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8 mM N15_C13 Denv4	90% H2O/10% D2O	20 mM	6.0	1 atm	298	Bruker AVANCE 600
2	2D 1H-13C HSQC aliphatic	0.8 mM N15_C13 Denv4	90% H2O/10% D2O	20 mM	6.0	1 atm	298	Bruker AVANCE 600
3	2D 1H-13C HSQC aromatic	0.8 mM N15_C13 Denv4	90% H2O/10% D2O	20 mM	6.0	1 atm	298	Bruker AVANCE 600
4	2D 1H-1H NOESY	0.8 mM N15_C13 Denv4	90% H2O/10% D2O	20 mM	6.0	1 atm	298	Bruker AVANCE 800
5	2D 1H-1H TOCSY	0.8 mM N15_C13 Denv4	90% H2O/10% D2O	20 mM	6.0	1 atm	298	Bruker AVANCE 600

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

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	150
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard

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.