1BK8

DETERMINATION OF THE THREE-DIMENSIONAL SOLUTION STRUCTURE OF AESCULUS HIPPOCASTANUM ANTIMICROBIAL PROTEIN 1 (AH-AMP1) BY 1H NMR, 25 STRUCTURES

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	NOESY				4.1	1 atm	292.5
2	TOCSY				4.1	1 atm	292.5
3	DQFCOSY				4.1	1 atm	292.5
4	E.COSY				4.1	1 atm	292.5

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AM500	500

NMR Refinement
Method	Details	Software
DISTANCE GEOMETRY AND SIMULATED ANNEALING	SIMULATED ANNEALING PROTOCOL ADOPTED FROM NILGES ET AL. 1988, FEBS LETTERS, VOL. 239, PP129-136.	DISCOVER

NMR Ensemble Information
Conformer Selection Criteria	LEAST RESTRAINT VIOLATION AND ENERGY
Conformers Calculated Total Number	500
Conformers Submitted Total Number	25

Additional NMR Experimental Information
Details	2D HOMONUCLEAR 1H NMR WAS USED TO EXTRACT DISTANCE AND TORSIONAL CONSTRAINTS. RMSD BACKBONE ATOMS 0.81 +/- 0.12. RMSD ALL ATOMS 1.25 +/- 0.13. THE AMBER FORCEFIELD WAS USED FOR THE SIMULATED ANNEALING.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	DISCOVER		BIOSYM
2	structure solution	DIANA/REDAC
3	structure solution	DISCOVER

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.