2N2U

Solution NMR Structure of DE NOVO DESIGNED Ferredoxin Fold PROTEIN sfr3, Northeast Structural Genomics Consortium (NESG) Target OR358

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.787 mM OR358.006	90% H2O/10% D2O		6.5	ambient	298
2	2D 1H-13C HSQC	0.787 mM OR358.006	90% H2O/10% D2O		6.5	ambient	298
3	3D HNCO	0.787 mM OR358.006	90% H2O/10% D2O		6.5	ambient	298
4	3D CBCA(CO)NH	0.787 mM OR358.006	90% H2O/10% D2O		6.5	ambient	298
5	3D HNCACB	0.787 mM OR358.006	90% H2O/10% D2O		6.5	ambient	298
6	3D 1H-13C arom NOESY	0.787 mM OR358.006	90% H2O/10% D2O		6.5	ambient	298
7	3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY	0.787 mM OR358.006	90% H2O/10% D2O		6.5	ambient	298
8	3D CCH-TOCSY	0.787 mM OR358.006	90% H2O/10% D2O		6.5	ambient	298

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

NMR Refinement
Method	Details	Software
distance geometry, simulated annealing, molecular dynamics, null	null, null	CNS

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinemen,structure solution,geometry optimization	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	refinement,geometry optimization,structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
3	data analysis,refinement	AutoStructure	2.1	Huang, Tejero, Powers and Montelione
4	data analysis,chemical shift assignment	AutoAssign	2.1	Zimmerman, Moseley, Kulikowski and Montelione
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	data analysis,peak picking,chemical shift assignment	XEASY		Bartels et al.
7	collection	TopSpin		Bruker Biospin
8	collection	VnmrJ		Varian
9	data analysis	Sparky		Goddard
10	geometry optimization	TALOS+		Shen, Cornilescu, Delaglio and Bax
11	geometry optimization	PALES		PALES (Zweckstetter, Bax)
12	geometry optimization	REDCAT		Valafar, Prestegard
13	structure validation	PSVS		Bhattacharya, Montelione
14	refinement	CYANA		Huang, Tejero, Powers and Montelione
15	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.