Experiment: 2M3C

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 15N-edited NOESY-HSQC	25 mM [U-2H] imidazole, 20 mM potassium chloride, 2 mM DTT, 0.04 % sodium azide	90% H2O/10% D2O	20	6.2	ambient	305
2	3D 13C-edited HMQC-NOESY-HMQC	25 mM [U-2H] imidazole, 20 mM potassium chloride, 2 mM DTT, 0.04 % sodium azide	90% H2O/10% D2O	20	6.2	ambient	305
3	RDC by HSQC-TROSY	25 mM [U-2H] imidazole, 20 mM potassium chloride, 2 mM DTT, 0.04 % sodium azide	90% H2O/10% D2O	20	6.2	ambient	305
4	3D HNCA	25 mM [U-2H] imidazole, 20 mM potassium chloride, 2 mM DTT, 0.04 % sodium azide	90% H2O/10% D2O	20	6.2	ambient	305
5	3D CBCA(CO)NH	25 mM [U-2H] imidazole, 20 mM potassium chloride, 2 mM DTT, 0.04 % sodium azide	90% H2O/10% D2O	20	6.2	ambient	305

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

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	NMRView		Johnson, One Moon Scientific
3	peak picking	NMRView		Johnson, One Moon Scientific
4	data analysis	NMRView		Johnson, One Moon Scientific
5	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
6	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	refinement	AQUA		Rullmann, Doreleijers and Kaptein
8	refinement	ProcheckNMR		Laskowski and MacArthur
9	data analysis	TALOS		Cornilescu, Delaglio and Bax
10	collection	XwinNMR		Bruker Biospin

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.