2N2D | pdb_00002n2d

Structure of DNA G-quadruplex adopted by ALS and FTD related GGGGCC repeat with G21 to Br-G21 substitution

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	1H-1H_TOCSY	8%- 15, 8% 13 C N DNA 0.3-0.6 MM , 120 MM POTASSIUM CHLORIDE, 20 MM POTASSIUM PHOSPHATE, 90% H2O, 10% D2O	100% D2O	140	7.2	ambient	273
3	1H-1H_NOESY	0.5 mM dna, 120 mM potassium chloride, 20 mM potassium phosphate, 90% H2O, 10% D2O	90% H2O/10% D2O	140	7.2	ambient	273
4	1H_1H_DQF_COSY	8%- 15, 8% 13 C N DNA 0.3-0.6 MM , 120 MM POTASSIUM CHLORIDE, 20 MM POTASSIUM PHOSPHATE, 90% H2O, 10% D2O	100% D2O	140	7.2	ambient	273
5	1D_13C__HSQC	0.5 MM DNA, 120 MM POTASSIUM CHLORIDE, 20 MM POTASSIUM PHOSPHATE	100% D2O	140	7.2	ambient	298
6	1D_15N_HSQC	8%- 15 N DNA 0.3-0.6 MM , 120 MM POTASSIUM CHLORIDE, 20 MM POTASSIUM PHOSPHATE, 90% H2O, 10% D2O	90% H2O/10% D2O	140	7.2	ambient	273
7	1H-1H_NOESY	8%- 15, 8% 13 C N DNA 0.3-0.6 MM , 120 MM POTASSIUM CHLORIDE, 20 MM POTASSIUM PHOSPHATE, 90% H2O, 10% D2O	100% D2O	140	7.2	ambient	273

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	Uniform NMR System	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 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	Amber	14	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, and Kollman
2	peak picking	Sparky		Goddard
3	refinement	Amber	14	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.