Mass: 329.206 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C10H12N5O6P
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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
3D 15N-separated NOESY
1
2
1
3D 13C-separated NOESY
1
3
2
3D 13C-separated NOESY
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Sample preparation
Details
Solution-ID
Contents
Solvent system
1
0.5 mM [U-100% 13C; U-100% 15N] MlCNBD Protein, 0.5 mM [U-100% 13C; U-100% 15N] ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, 95% H2O, 5% D2O
95% H2O/5% D2O
2
0.5 mM [U-100% 13C; U-100% 15N] MlCNBD Protein, 0.5 mM [U-100% 13C; U-100% 15N] ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, 100 % D2O
100% D2O
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Solution-ID
0.5mM
MlCNBD Protein-1
[U-100% 13C; U-100% 15N]
1
0.5mM
ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE-2
[U-100% 13C; U-100% 15N]
1
0.5mM
MlCNBD Protein-3
[U-100% 13C; U-100% 15N]
2
0.5mM
ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE-4
[U-100% 13C; U-100% 15N]
2
Sample conditions
Ionic strength: 100 mM KCl / pH: 7 / Pressure: ambient / Temperature: 298 K
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NMR measurement
NMR spectrometer
Type: VARIAN Unity INOVA with cryogenic triple resonance probe Manufacturer: Varian / Model: Unity INOVA with cryogenic triple resonance probe / Field strength: 800 MHz
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Processing
NMR software
Name
Version
Developer
Classification
VnmrJ
1.1d
Varian
processing
NMRPipe
3
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
processing
CARA
1.8.4
KellerandWuthrich
dataanalysis
CARA
1.8.4
KellerandWuthrich
chemicalshiftassignment
CARA
1.8.4
KellerandWuthrich
peakpicking
ATNOS/CANDID
1.1
Herrmann, GuntertandWuthrich
structuresolution
ATNOS/CANDID
1.1
Herrmann, GuntertandWuthrich
refinement
CYANA
1.1
Guntert, MumenthalerandWuthrich
structuresolution
CYANA
1.1
Guntert, MumenthalerandWuthrich
refinement
Refinement
Method: torsion angle dynamics / Software ordinal: 1 Details: The NMR structure ensemble is based on total of 2388 NOE-derived distance constraints.
NMR constraints
NOE constraints total: 2388 / NOE intraresidue total count: 441 / NOE long range total count: 820 / NOE medium range total count: 477 / NOE sequential total count: 624
NMR representative
Selection criteria: lowest energy and fewest violations
NMR ensemble
Conformer selection criteria: 15 structures with the lowest energy Conformers calculated total number: 100 / Conformers submitted total number: 15
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