8PMB | pdb_00008pmb

Minimal I-motif comprising three cytosine-cytosine+ base-pairs

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	0.5 mM DNA 5'-(CCTTTCTTTCCTTTC)-3', 25 mM Na phosphate	90% H2O/10% D2O	25 mM	5.5	1 bar	278	Bruker AVANCE NEO 600
2	2D NOESY	0.5 mM DNA 5'-(CCTTTCTTTCCTTTC)-3', 25 mM Na phosphate	90% H2O/10% D2O	25 mM	5.5	1 bar	278	Varian Uniform NMR System 800
3	2D 1H-13C HSQC	0.5 mM 13C, 15N DNA 5'-(CCTTTCTTTCCTTTC)-3', 25 mM Na phosphate	90% H2O/10% D2O	25 mM	5.5	1 bar	278	Bruker AVANCE NEO 600
4	2D 1H-13C HSQC	0.5 mM 13C, 15N DNA 5'-(CCTTTCTTTCCTTTC)-3', 25 mM Na phosphate	90% H2O/10% D2O	25 mM	5.5	1 bar	278	Varian Uniform NMR System 800
5	2D 1H-15N HSQC	0.5 mM 13C, 15N DNA 5'-(CCTTTCTTTCCTTTC)-3', 25 mM Na phosphate	90% H2O/10% D2O	25 mM	5.5	1 bar	278	Bruker AVANCE NEO 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE NEO	600
2	Varian	Uniform NMR System	800

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	NMRFAM-SPARKY		Lee, Tonelli, Markley
2	structure calculation	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
3	data analysis	TopSpin		Bruker Biospin
4	peak picking	NMRFAM-SPARKY		Lee, Tonelli, Markley

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 R01GM157729.