1ZRX

solution structure of stomoxyn in H20/TFE 50%

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	DQF-COSY	2mM stomoxyn	50% H2O, 50% TFE		5.3	ambient	298
2	2D TOCSY	2mM stomoxyn	50% H2O, 50% TFE		5.3	ambient	298
3	2D NOESY	2mM stomoxyn	50% H2O, 50% TFE		5.3	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
molecular dynamics	the structures are based on a total of 739 distance NOE-derived restraints	VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy and the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (representative conformer)

Additional NMR Experimental Information
Details	This structure was determined using standard 2D homonuclear techniques.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	6.1B
2	processing	NMRPipe	2002.044.17.08	Delaglio
3	data analysis	NMRView	5.0.16	Johnson
4	structure solution	ARIA	1.1	Linge
5	structure solution	CNS	1.1	Brunger
6	refinement	CNS	1.1	Brunger

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.