2LK6 | pdb_00002lk6

NMR determination of the global structure of the Cd-113 derivative of desulforedoxin

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	10 mM potassium phosphate	90% H2O/10% D2O	0	7	ambient	303
2	2D 1H-1H NOESY	10 mM potassium phosphate	90% H2O/10% D2O	0	7	ambient	303
3	2D DQF-COSY	10 mM potassium phosphate	90% H2O/10% D2O	0	7	ambient	303
4	113Cd-1H HSED	10 mM potassium phosphate	90% H2O/10% D2O	0	7	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600

NMR Refinement
Method	Details	Software
distance geometry		XEASY

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	300
Conformers Submitted Total Number	18
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	XEASY	3.1	Bartels et al.
2	data analysis	XEASY	3.1	Bartels et al.
3	peak picking	XEASY	3.1	Bartels et al.
4	structure solution	DIANA	2.8	Guntert, Braun and Wuthrich
5	refinement	DIANA	2.8	Guntert, Braun 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 R01GM157729.