Mass: 1505.780 Da / Num. of mol.: 1 / Fragment: N-terminal site, residues 565-576 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human) / References: UniProt: Q14028
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Sample state
Spectrometer-ID
Type
1
1
1
isotropic
1
2D 1H-15N HSQC
1
2
1
isotropic
1
3D HNCO
1
3
1
isotropic
2
3D HNCA
1
4
1
isotropic
1
3D HN(CA)CB
1
5
1
isotropic
1
3DCBCA(CO)NH
1
15
1
isotropic
1
3DHBHA(CO)NH
1
14
1
isotropic
2
3DHBHANH
1
13
1
isotropic
2
3DC(CO)NH
1
12
1
isotropic
2
3DH(CCO)NH
1
11
2
isotropic
2
2D 1H-13C HSQC
1
10
3
isotropic
1
2D 1H-13C HSQC
1
9
2
isotropic
1
3D (H)CCH-TOCSY
1
8
2
isotropic
2
3D 1H-13C NOESY
1
7
2
isotropic
2
2D 1H-13C HSQC aromatic
1
6
2
isotropic
1
2D 1H-1H NOESY
1
16
2
isotropic
2
2D 1H-1H NOESY
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Sample preparation
Details
Type
Solution-ID
Contents
Label
Solvent system
solution
1
0.5 mM [U-100% 13C; U-100% 15N] Calmodulin, 0.85 mM Cyclic nucleotide-gated cation channel beta-1, 20 mM [U-100% 2H] TRIS, 1 mM Calcium chloride, 90% H2O/10% D2O
13C_15N_Sample_H2O
90% H2O/10% D2O
solution
2
0.5 mM [U-100% 13C; U-100% 15N] Calmodulin, 0.85 mM Cyclic nucleotide-gated cation channel beta-1, 20 mM [U-100% 2H] TRIS, 1 mM Calcium chloride, 100% D2O
13C_15N_Sample_D2O
100% D2O
solution
3
0.5 mM [U-10% 13C; U-100% 15N] Calmodulin, 0.85 mM Cyclic nucleotide-gated cation channel beta-1, 20 mM [U-100% 2H] TRIS, 1 mM Calcium chloride, 100% D2O
10%13C_15N_Sample_D2O
100% D2O
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Solution-ID
0.5mM
Calmodulin
[U-100% 13C; U-100% 15N]
1
0.85mM
Cyclic nucleotide-gated cation channel beta-1
naturalabundance
1
20mM
TRIS
[U-100% 2H]
1
1mM
Calciumchloride
naturalabundance
1
0.5mM
Calmodulin
[U-100% 13C; U-100% 15N]
2
0.85mM
Cyclic nucleotide-gated cation channel beta-1
naturalabundance
2
20mM
TRIS
[U-100% 2H]
2
1mM
Calciumchloride
naturalabundance
2
0.5mM
Calmodulin
[U-10% 13C; U-100% 15N]
3
0.85mM
Cyclic nucleotide-gated cation channel beta-1
naturalabundance
3
20mM
TRIS
[U-100% 2H]
3
1mM
Calciumchloride
naturalabundance
3
Sample conditions
Ionic strength: 1 mM / Label: Condition_1 / pH: 7 / Pressure: 1 atm / Temperature: 308 K
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NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker AVANCE III
Bruker
AVANCEIII
600
1
Bruker AVANCE III
Bruker
AVANCEIII
800
2
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Processing
NMR software
Name
Developer
Classification
HADDOCK
Bonvin
refinement
HADDOCK
Bonvin
structurecalculation
Sparky
Goddard
chemicalshiftassignment
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
processing
Refinement
Method: simulated annealing / Software ordinal: 1 Details: The authors state that for the structure of the calmodulin N-lobe, they used residues 4-81 from the available structure of the calmodulin/IQ domain complex (PDB ID - 2F3Y, chain A). The ...Details: The authors state that for the structure of the calmodulin N-lobe, they used residues 4-81 from the available structure of the calmodulin/IQ domain complex (PDB ID - 2F3Y, chain A). The structure of the peptide fragment of the Cyclic nucleotide-gated cation channel beta-1 was generated in Modeller 9.25 using the template of the peptide of cyclic-nucleotide-gated olfactory channel (PDB ID - 1SY9, chain B). Finally, the HADDOCK calculation was performed on an energy minimized peptide obtained after energy minimization in Gromacs.
NMR representative
Selection criteria: closest to the average
NMR ensemble
Conformer selection criteria: structures with acceptable covalent geometry Conformers calculated total number: 200 / Conformers submitted total number: 10
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