Experiment: 2MJJ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	2.8 mM DNA, 1 mM partial residue specific 15N DNA, 1 mM residue specific 2H DNA	90% H2O/10% D2O	100	6	ambient	273
2	2D DQF-COSY	2.8 mM DNA, 1 mM partial residue specific 15N DNA, 1 mM residue specific 2H DNA	90% H2O/10% D2O	100	6	ambient	273
3	2D 1H-1H TOCSY	2.8 mM DNA, 1 mM partial residue specific 15N DNA, 1 mM residue specific 2H DNA	90% H2O/10% D2O	100	6	ambient	273
4	2D 1H-31P COSY	2.8 mM DNA, 1 mM partial residue specific 15N DNA, 1 mM residue specific 2H DNA	90% H2O/10% D2O	100	6	ambient	273
5	2D 1H-15N HSQC	2.8 mM DNA, 1 mM partial residue specific 15N DNA, 1 mM residue specific 2H DNA	90% H2O/10% D2O	100	6	ambient	273

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Agilent	VNMRS	800
2	Agilent	VNMRS	600
3	Agilent	DD2	600

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	structure solution	Amber	11	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman
2	refinement	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman

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.