Mass: 16821.492 Da / Num. of mol.: 1 / Mutation: G113R Source method: isolated from a genetically manipulated source Details: The sample contained native calmodulin, that was segmentally isotope labelled with 13C and 15N from amino acids 81-148, while amino acids 1-80 were unlabelled. Thus, even though the whole ...Details: The sample contained native calmodulin, that was segmentally isotope labelled with 13C and 15N from amino acids 81-148, while amino acids 1-80 were unlabelled. Thus, even though the whole native calmodulin sequence was present in the sample, only the structure of amino acids 81-148 was determined. Source: (gene. exp.) Homo sapiens (human) / Gene: CALM1, CALM, CAM, CAM1 / Production host: Escherichia coli (E. coli) / References: UniProt: P0DP23
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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
2D 1H-13C HSQC aliphatic
1
3
1
isotropic
1
2D 1H-13C HSQC aromatic
1
4
1
isotropic
1
3D HNCO
1
5
1
isotropic
1
3DHN(CA)CO
1
6
1
isotropic
1
3D HNCA
1
7
1
isotropic
1
3D HN(CA)CB
1
11
1
isotropic
1
3DCBCA(CO)NH
1
10
1
isotropic
1
COCA
1
9
1
isotropic
1
3DH(CCO)NH
1
8
1
isotropic
1
3D (H)CC(CO)NH
1
16
1
isotropic
1
(HB)CB(CGCD)HD
1
15
1
isotropic
1
(HB)CB(CGCDCE)HE
1
14
1
isotropic
1
3D 1H-15N NOESY
1
13
1
isotropic
1
3D 1H-13C NOESY aliphatic
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Sample preparation
Details
Type: solution Contents: 1.2 mM aa 81-148: U-13C,15N Calmodulin G113R, 5 mM EDTA, 100 mM potassium chloride, 2 mM NaN3, 20 mM HEPES, 0.1 mM TSP-d4, 95% H2O/5% D2O Details: The sample contained 1.2 mM apo/CaM-G113R, 5 mM EDTA, 100 mM KCl, 5mM NaN3, 0.1 mM TSP-d4 dissolved in 20 mM HEPES. Label: sample1 / Solvent system: 95% H2O/5% D2O
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Solution-ID
1.2mM
CalmodulinG113R
aa 81-148: U-13C,15N
1
5mM
EDTA
naturalabundance
1
100mM
potassiumchloride
naturalabundance
1
2mM
NaN3
naturalabundance
1
20mM
HEPES
naturalabundance
1
0.1mM
TSP-d4
naturalabundance
1
Sample conditions
Ionic strength: 128 mM / Label: sample1 / pH: 6.64 pH* / Pressure: 1 atm / Temperature: 298.1 K
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NMR measurement
NMR spectrometer
Type: Bruker AVANCE III / Manufacturer: Bruker / Model: AVANCE III / Field strength: 600 MHz / Details: CPP-TCI probe
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Processing
NMR software
Name
Version
Developer
Classification
YASARA
21.12.19
YASARABiosciences
refinement
CYANA
3.97
Guntert, MumenthalerandWuthrich
structurecalculation
CARA
1.8.4
KellerandWuthrich
chemicalshiftassignment
TopSpin
3.6.6
BrukerBiospin
processing
Refinement
Method: simulated annealing / Software ordinal: 1 Details: two steps: 1) in vacuo with the NOVA force field, 2) in explicit water with the YASARA force field
NMR representative
Selection criteria: target function
NMR ensemble
Conformer selection criteria: target function / Conformers calculated total number: 100 / Conformers submitted total number: 20
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