Mass: 3843.488 Da / Num. of mol.: 1 / Source method: obtained synthetically Details: RANDOMLY DESIGNED SEQUENCE CONTAINING STABLE ABASIC SITES (3DR)
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
2D NOESY
1
2
1
2D TOCSY
1
3
1
DQF-COSY
1
4
1
COSY, COSY45
NMR details
Text: This structure was determined using standard 2D homonuclear techniques.
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Sample preparation
Details
Contents: 2mM DUPLEX, 25 mM PHOSPHATE BUFFER, 50 mM NaCl, 0.5 mM EDTA. Solvent system: 25 mM PHOSPHATE BUFFER, PH 6.8; 50 mM NaCl; 0.5 mM EDTA.
Sample conditions
Ionic strength: NOT DETERMINED / pH: 6.8 / Pressure: AMBIENT / Temperature: 298 K
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NMR measurement
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelength
Relative weight: 1
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Varian INOVA
Varian
INOVA
500
1
Varian INOVA
Varian
INOVA
600
2
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Processing
NMR software
Name
Version
Developer
Classification
X-PLOR
3.1
A. BRUNGER
refinement
Felix
98
processing
Insight
95
dataanalysis
MIDAS PLUS
dataanalysis
Curves
5
dataanalysis
Refinement
Method: RESTRAINED MOLECULAR DYNAMICS / Software ordinal: 1 Details: 1) HEATING STAGE: FROM 150 TO 500 K IN 70PS. INTRODUCTION OF EXPERIMENTAL RESTRAINTS AT THE END OF THIS STAGE. 2) HIGH TEMPERATURE STAGE: 50 PS DYNAMICS AT 500K 3) COOLING STAGE: FROM 500 TO ...Details: 1) HEATING STAGE: FROM 150 TO 500 K IN 70PS. INTRODUCTION OF EXPERIMENTAL RESTRAINTS AT THE END OF THIS STAGE. 2) HIGH TEMPERATURE STAGE: 50 PS DYNAMICS AT 500K 3) COOLING STAGE: FROM 500 TO 300K IN 40PS. 4) EQUILIBRATION STAGE: 120PS DYNAMICS AT 300K
NMR representative
Selection criteria: closest to the average
NMR ensemble
Conformer selection criteria: structures with the least restraint violations Conformers calculated total number: 20 / Conformers submitted total number: 5
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