1JC6

SOLUTION STRUCTURE OF BUNGARUS FACIATUS IX, A KUNITZ-TYPE CHYMOTRYPSIN INHIBITOR

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	2mM BF IX; 50mM phosphate buffer NA; 90% H2O, 10% D2O	90% H2O/10% D2O		3.0	1 atm	310
2	DQF-COSY	2mM BF IX; 50mM phosphate buffer NA; 90% H2O, 10% D2O	90% H2O/10% D2O		3.0	1 atm	310
3	TOCSY	2mM BF IX; 50mM phosphate buffer NA; 90% H2O, 10% D2O	90% H2O/10% D2O		3.0	1 atm	310

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

NMR Refinement
Method	Details	Software
simulated annealing	the structures are based on a total of 599 restraints, 536 are NOE-derived distance constraints, 33 dihedral angle restraints, 30 distance restraints from hydrogen bonds.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	The submitted conformer models are the 10 structures with the lowest
Conformers Calculated Total Number	90
Conformers Submitted Total Number	10
Representative Model	1 (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	2.5	Karlsruhe
2	data analysis	AURELIA	2.1.3	Karlsruhe
3	structure solution	X-PLOR	98	Brunger
4	refinement	X-PLOR	98	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.