2N9R

Novel antimicrobial peptide PaDBS1R1 designed from the ribosomal protein L39E from Pyrobaculum aerophilum using bioinformatics

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	5 % TSP, 10 % D2O, 90 % H2O, 100 mM SDS, 30 mM sodium phosphate	90% H2O/10% D2O		7	ambient	298
2	2D 1H-1H NOESY	5 % TSP, 10 % D2O, 90 % H2O, 100 mM SDS, 30 mM sodium phosphate	90% H2O/10% D2O		7	ambient	298
3	2D 1H-13C HSQC	5 % TSP, 10 % D2O, 90 % H2O, 100 mM SDS, 30 mM sodium phosphate	90% H2O/10% D2O		7	ambient	298
4	2D 1H-15N sfHMQC	5 % TSP, 10 % D2O, 90 % H2O, 100 mM SDS, 30 mM sodium phosphate	90% H2O/10% D2O		7	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing	In the final step was performed refinement in water	X-PLOR_NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR_NIH	2.28	Schwieters, Kuszewski, Tjandra and Clore
2	refinement	X-PLOR_NIH	2.28	Schwieters, Kuszewski, Tjandra and Clore
3	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	data analysis	NMRView		Johnson, One Moon Scientific
6	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
7	data analysis	TALOS		Cornilescu, Delaglio and Bax
8	data analysis	QUEEN		Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister
9	data analysis	ProcheckNMR		Laskowski and MacArthur
10	data analysis	Molmol		Koradi, Billeter and Wuthrich

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.