Experiment: 2MMZ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5-1 mM [U-100% 15N] apo glutaredoxin 5, 50 mM potassium phosphate, 5 mM DTT, 5 mM GSH	90% H2O/10% D2O	50 mM potassium phosphate	7	ambient	298
2	2D 1H-13C HSQC	0.5-1 mM [U-100% 13C; U-100% 15N] apo glutaredoxin 5, 50 mM potassium phosphate, 5 mM DTT, 5 mM GSH	90% H2O/10% D2O	50 mM potassium phosphate	7	ambient	298
3	3D HCCH-TOCSY	0.5-1 mM [U-100% 13C; U-100% 15N] apo glutaredoxin 5, 50 mM potassium phosphate, 5 mM DTT, 5 mM GSH	90% H2O/10% D2O	50 mM potassium phosphate	7	ambient	298
4	2D 1H-1H NOESY	0.5-1 mM [U-100% 15N] apo glutaredoxin 5, 50 mM potassium phosphate, 5 mM DTT, 5 mM GSH	90% H2O/10% D2O	50 mM potassium phosphate	7	ambient	298
5	3D CBCA(CO)NH	0.5-1 mM [U-100% 13C; U-100% 15N] apo glutaredoxin 5, 50 mM potassium phosphate, 5 mM DTT, 5 mM GSH	90% H2O/10% D2O	50 mM potassium phosphate	7	ambient	298
6	3D HNCO	0.5-1 mM [U-100% 13C; U-100% 15N] apo glutaredoxin 5, 50 mM potassium phosphate, 5 mM DTT, 5 mM GSH	90% H2O/10% D2O	50 mM potassium phosphate	7	ambient	298
7	3D HNCA	0.5-1 mM [U-100% 13C; U-100% 15N] apo glutaredoxin 5, 50 mM potassium phosphate, 5 mM DTT, 5 mM GSH	90% H2O/10% D2O	50 mM potassium phosphate	7	ambient	298
8	3D HNCACB	0.5-1 mM [U-100% 13C; U-100% 15N] apo glutaredoxin 5, 50 mM potassium phosphate, 5 mM DTT, 5 mM GSH	90% H2O/10% D2O	50 mM potassium phosphate	7	ambient	298
9	3D HBHA(CO)NH	0.5-1 mM [U-100% 13C; U-100% 15N] apo glutaredoxin 5, 50 mM potassium phosphate, 5 mM DTT, 5 mM GSH	90% H2O/10% D2O	50 mM potassium phosphate	7	ambient	298
10	3D HN(CO)CA	0.5-1 mM [U-100% 13C; U-100% 15N] apo glutaredoxin 5, 50 mM potassium phosphate, 5 mM DTT, 5 mM GSH	90% H2O/10% D2O	50 mM potassium phosphate	7	ambient	298
11	3D 1H-15N NOESY	0.5-1 mM [U-100% 15N] apo glutaredoxin 5, 50 mM potassium phosphate, 5 mM DTT, 5 mM GSH	90% H2O/10% D2O	50 mM potassium phosphate	7	ambient	298
12	3D 1H-13C NOESY aliphatic	0.5-1 mM [U-100% 13C; U-100% 15N] apo glutaredoxin 5, 50 mM potassium phosphate, 5 mM DTT, 5 mM GSH	90% H2O/10% D2O	50 mM potassium phosphate	7	ambient	298
13	3D HN(CA)CO	0.5-1 mM [U-100% 13C; U-100% 15N] apo glutaredoxin 5, 50 mM potassium phosphate, 5 mM DTT, 5 mM GSH	90% H2O/10% D2O	50 mM potassium phosphate	7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	700
3	Bruker	AVANCE	800
4	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
molecular dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	TopSpin		Bruker Biospin
2	collection	TopSpin		Bruker Biospin
3	chemical shift assignment	CARA	2.0	Keller and Wuthrich
4	peak picking	ATNOS		Herrmann, Guntert and Wuthrich
5	automatic noes assignment	CANDID		Herrmann, Guntert and Wuthrich
6	backbone torsion angle calculation	TALOS		Cornilescu, Delaglio and Bax
7	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
8	data analysis	XEASY		Bartels et al.
9	refinement	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman
10	structure validation	PSVS		Bhattacharya and Montelione
11	structure validation	CING		Vuister, Sousa da Silva, and Doreleijers
12	data analysis	MOLMOL		Koradi, Billeter and Wuthrich

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.