1Z7P

Solution structure of reduced glutaredoxin C1 from Populus tremula x tremuloides

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	1.1mM uniformly 13C/15N-labeled protein, 40mM potassium phosphate buffer, 40mM DTT, 0.01% NaN3 and 0.01% DSS, protease inhibitor cocktail	90% H2O/10% D2O	40mM potassium phosphate	6.4	ambient	293
2	3D_13C-separated_NOESY	1.1mM uniformly 13C/15N-labeled protein, 40mM potassium phosphate buffer, 40mM DTT, 0.01% NaN3 and 0.01% DSS, protease inhibitor cocktail	90% H2O/10% D2O	40mM potassium phosphate	6.4	ambient	293
3	3D_13C-separated_NOESY in aromatic region	1.1mM uniformly 13C/15N-labeled protein, 40mM potassium phosphate buffer, 40mM DTT, 0.01% NaN3 and 0.01% DSS, protease inhibitor cocktail	90% H2O/10% D2O	40mM potassium phosphate	6.4	ambient	293

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

NMR Refinement
Method	Details	Software
molecular dynamics simulated annealing	CYS 31 is present as the thiolate with a negative charge on the sulfur.	CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	1.0.6	Guntert, P.
2	refinement	Amber	7	Case, D. A.
3	data analysis	NMRView	5.2.2	Johnson, B. A.
4	processing	NMRPipe	2.3	Delaglio, F.

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.