Experiment: 2NB2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-13C HSQC aliphatic	1 mM nigellin-1.1, 50 mM sodium chloride	90% H2O/10% D2O	0.05	3.5	ambient atm	303
2	2D 1H-1H TOCSY	1 mM nigellin-1.1, 50 mM sodium chloride	90% H2O/10% D2O	0.05	3.5	ambient atm	296
3	2D 1H-1H TOCSY	1 mM nigellin-1.1, 50 mM sodium chloride	90% H2O/10% D2O	0.05	3.5	ambient atm	303
4	2D 1H-1H TOCSY	1 mM nigellin-1.1, 50 mM sodium chloride	90% H2O/10% D2O	0.05	3.5	ambient atm	310
5	2D 1H-1H NOESY	1 mM nigellin-1.1, 50 mM sodium chloride	90% H2O/10% D2O	0.05	3.5	ambient atm	303
6	2D DQF-COSY	1 mM nigellin-1.1, 50 mM sodium chloride	100% D2O	0.05	3.5	ambient atm	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	Uniform NMR System 700	700

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics		CARA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	25
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CARA		Keller and Wuthrich
2	peak picking	CARA		Keller and Wuthrich
3	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
5	stereospecific assignment	CYANA		Guntert, Mumenthaler and Wuthrich
6	3d visualization	Molmol		Koradi, Billeter and Wuthrich
7	data analysis	Molmol		Koradi, Billeter and Wuthrich
8	processing	Molmol		Koradi, Billeter and Wuthrich
9	data analysis	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
10	data analysis	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
11	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
12	coupling constant measurement	ACME		Delaglio, Zhengrong and Bax

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.