Experiment: 1Y1C

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	DQF-COSY	3mM Anemonia elastase inhibitor analogue; 90% H2O, 10% D2O	90% H2O/10% D2O	NA	2.4	ambient	298
2	2D TOCSY	3mM Anemonia elastase inhibitor analogue; 90% H2O, 10% D2O	90% H2O/10% D2O	NA	2.4	ambient	298
3	2D NOESY	3mM Anemonia elastase inhibitor analogue; 90% H2O, 10% D2O	90% H2O/10% D2O	NA	2.4	ambient	298
4	2D ROESY	3mM Anemonia elastase inhibitor analogue; 90% H2O, 10% D2O	90% H2O/10% D2O	NA	2.4	ambient	298
5	E-COSY	3mM Anemonia elastase inhibitor analogue; 90% H2O, 10% D2O	90% H2O/10% D2O	NA	2.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	DRX	600
3	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	11 (lowest energy)

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	XwinNMR	3.5	Bruker
2	data analysis	Sparky	3	Goddard, Kneller
3	structure solution	X-PLOR	3.851	Brunger
4	refinement	X-PLOR	3.851

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.