1FYB

SOLUTION STRUCTURE OF C1-T1, A TWO-DOMAIN PROTEINASE INHIBITOR DERIVED FROM THE CIRCULAR PRECURSOR PROTEIN NA-PROPI FROM NICOTIANA ALATA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1mM C1-T1, unlabeled	90% H2O/10% D2O	0	5.8	1 atm	313
2	2D NOESY	1mM C1-T1, unlabeled	99% D2O	0	5.8	1 atm	313
3	3D_15N-separated_NOESY	1mM C1-T1, U-15N,13C	90% H2O/10% D2O	0	5.8	1 atm	313
4	DQF-COSY	1mM C1-T1, unlabeled	90% H2O/10% D2O	0	5.8	1 atm	313

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	750
2	Bruker	ARX	500

NMR Refinement
Method	Details	Software
simulated annealing with torsion angle dynamics	the structures are based on a total of 1193 constraints, 1039 are NOE-derived distance constraints, 82 dihedral angle restraints, and 72 hydrogen bond distance constraints	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	4 (best secondary structure)

Additional NMR Experimental Information
Details	This structure was determined using standard 2D homonuclear techniques and 3D heteronuclear techniques.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker
2	processing	XwinNMR	2.6	Bruker
3	data analysis	XEASY	1.3.7	Bartels, Xia, Billeter, Guentert, Wuethrich
4	structure solution	DYANA	1.5	Guentert
5	structure solution	X-PLOR	3.851	Brunger
6	refinement	X-PLOR	3.851	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.