ISDA: 1NOQ

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D NOESY	2 mM 5'-d(CCGCCG), 0.1 M NaCl, 10 mM Sodium Phosphate, 0.1 mM EDTA	?	90 % H20, 10 % D2O	6.3	ambient	278
2	2D TOCSY	2 mM 5'-d(CCGCCG), 0.1 M NaCl, 10 mM Sodium Phosphate, 0.1 mM EDTA	?	90 % H20, 10 % D2O	6.3	ambient	278
3	DQF-COSY	2 mM 5'-d(CCGCCG), 0.1 M NaCl, 10 mM Sodium Phosphate, 0.1 mM EDTA	?	90 % H20, 10 % D2O	6.3	ambient	278
4	COSY35	2 mM 5'-d(CCGCCG), 0.1 M NaCl, 10 mM Sodium Phosphate, 0.1 mM EDTA	?	90 % H20, 10 % D2O	6.3	ambient	278
5	1H-31P COSY	2 mM 5'-d(CCGCCG), 0.1 M NaCl, 10 mM Sodium Phosphate, 0.1 mM EDTA	?	90 % H20, 10 % D2O	6.3	ambient	278

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	600

NMR Refinement

Method	Details	Software
distance geometry, restraint molecular dynamics	the structures are determined with a total of 442 restraints: 430 are NOE-derived distance constraints based on ISPA (isolated spin pair approximation) and 12 are dihedral angle restraints from the analyses of the COSY type of spectra.	1

NMR Ensemble Information

Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	6
Conformers Submitted Total Number	6
Representative Model	4 (closest to the average)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	processing	940101	UXNMR	Bruker
2	processing	95	Felix	Accelrys
3	structure solution	3.01	X-PLOR	Brunger
4	refinement	3.0	MARDIGRAS	Borgias B.A.