6XN9

Solution NMR structure of recifin, a cysteine-rich tyrosyl-DNA Phosphodiesterase I modulatory peptide from the marine sponge Axinella sp.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	4 mg/mL recifin	90% H2O/10% D2O	0 mM	4.85	ambient atm	298	Bruker AVANCE III 600
2	2D 1H-1H TOCSY	4 mg/mL recifin	90% H2O/10% D2O	0 mM	4.85	ambient atm	298	Bruker AVANCE III 600
3	2D 1H-1H NOESY	4 mg/mL recifin	100% D2O	0 mM	4.85	ambient atm	298	Bruker AVANCE III 600
4	2D 1H-1H TOCSY	4 mg/mL recifin	100% D2O	0 mM	4.85	ambient atm	298	Bruker AVANCE III 600
5	2D 1H-13C HSQC	4 mg/mL recifin	100% D2O	0 mM	4.85	ambient atm	298	Bruker AVANCE III 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600

NMR Refinement
Method	Details	Software
simulated annealing	Structures calculated with erosion angle dynamics then refined and minimized in explicit water using Cartesian dynamics	CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	3.5	Bruker Biospin
2	processing	TopSpin	3.5	Bruker Biospin
3	chemical shift assignment	CcpNmr Analysis	2.4.1	CCPN
4	data analysis	XEASY		Bartels et al.
5	structure calculation	CYANA	3.97	Guntert, Mumenthaler and Wuthrich
6	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.