1Q3J

Solution structure of ALO3: a new knottin-type antifungal peptide from the insect Acrocinus longimanus

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D TOCSY	peptide at 1.2mM, acetate buffer at 40mM, 90% H2O, 10% D2O	90% H2O/10% D2O		5.2	ambient	293
2	DQF-COSY	peptide at 1.2mM, acetate buffer at 40mM, 90% H2O, 10% D2O	90% H2O/10% D2O		5.2	ambient	293
3	2D TOCSY	peptide at 1.2mM, acetate buffer at 40mM, 90% H2O, 10% D2O	90% H2O/10% D2O		5.2	ambient	303
4	2D NOESY	peptide at 1.2mM, acetate buffer at 40mM, 90% H2O, 10% D2O	90% H2O/10% D2O		5.2	ambient	293
5	2D TOCSY	peptide at 1.2mM, acetate buffer at 40mM	100% D2O		5.2	ambient	293
6	kinetics exchange	peptide at 1.2mM, acetate buffer at 40mM	100% D2O		5.2	ambient	293

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

NMR Refinement
Method	Details	Software
simulated annealing with torsion angle space	Determination of disulfide pattern was done using ambiguous disulfide restraints.	NMRPipe

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	4 (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	NMRPipe	2.2	Delaglio, F.
2	data analysis	NMRview	5.0	Johnson, B.A.
3	structure solution	ARIA	1.1	Nilges, M.
4	structure solution	CNS	1.1	Brunger, A.T.
5	data analysis	Molmol	2k1	Koradi, R.
6	refinement	CNS	1.1	Brunger, A.T.

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.