Experiment: 2M4Y

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.2 mM [U-98% 15N] rubredoxin type protein, 1.4 mM [U-95% 13C; U-95% 15N] rubredoxin type protein	90% H2O/10% D2O		7.0	ambient	298
2	2D 1H-13C HSQC	1.2 mM [U-98% 15N] rubredoxin type protein, 1.4 mM [U-95% 13C; U-95% 15N] rubredoxin type protein	90% H2O/10% D2O		7.0	ambient	298
3	3D CBCA(CO)NH	1.2 mM [U-98% 15N] rubredoxin type protein, 1.4 mM [U-95% 13C; U-95% 15N] rubredoxin type protein	90% H2O/10% D2O		7.0	ambient	298
4	3D HNCO	1.2 mM [U-98% 15N] rubredoxin type protein, 1.4 mM [U-95% 13C; U-95% 15N] rubredoxin type protein	90% H2O/10% D2O		7.0	ambient	298
5	3D HNCACB	1.2 mM [U-98% 15N] rubredoxin type protein, 1.4 mM [U-95% 13C; U-95% 15N] rubredoxin type protein	90% H2O/10% D2O		7.0	ambient	298
6	3D HCCH-TOCSY	1.2 mM [U-98% 15N] rubredoxin type protein, 1.4 mM [U-95% 13C; U-95% 15N] rubredoxin type protein	90% H2O/10% D2O		7.0	ambient	298
7	3D 1H-15N NOESY	1.2 mM [U-98% 15N] rubredoxin type protein, 1.4 mM [U-95% 13C; U-95% 15N] rubredoxin type protein	90% H2O/10% D2O		7.0	ambient	298
8	3D 1H-13C NOESY	1.2 mM [U-98% 15N] rubredoxin type protein, 1.4 mM [U-95% 13C; U-95% 15N] rubredoxin type protein	90% H2O/10% D2O		7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	500
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
2	collection	TopSpin		Bruker Biospin
3	processing	TopSpin		Bruker Biospin
4	data analysis	CCPNMR		CCPN
5	chemical shift assignment	CCPNMR		CCPN
6	peak picking	CCPNMR		CCPN
7	refinement	CYANA		Guntert, Mumenthaler and Wuthrich

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.