SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 1D 1H 0.75 mM [U-100% 13C; U-100% 15N] calmodulin-like domain of human a-actinin-4, 20 mM HEPES, 150 mM NaCl, 2 mM TCEP, 18.75 mM calcium chloride, 95% H2O/5% D2O 150 95% H2O/5% D2O 7.4 1 298
2 2D 1H-15N HSQC 0.75 mM [U-100% 13C; U-100% 15N] calmodulin-like domain of human a-actinin-4, 20 mM HEPES, 150 mM NaCl, 2 mM TCEP, 18.75 mM calcium chloride, 95% H2O/5% D2O 150 95% H2O/5% D2O 7.4 1 298
3 3D HNCACB 0.75 mM [U-100% 13C; U-100% 15N] calmodulin-like domain of human a-actinin-4, 20 mM HEPES, 150 mM NaCl, 2 mM TCEP, 18.75 mM calcium chloride, 95% H2O/5% D2O 150 95% H2O/5% D2O 7.4 1 298
4 3D HN(COCA)CB 0.75 mM [U-100% 13C; U-100% 15N] calmodulin-like domain of human a-actinin-4, 20 mM HEPES, 150 mM NaCl, 2 mM TCEP, 18.75 mM calcium chloride, 95% H2O/5% D2O 150 95% H2O/5% D2O 7.4 1 298
5 3D HNCO 0.75 mM [U-100% 13C; U-100% 15N] calmodulin-like domain of human a-actinin-4, 20 mM HEPES, 150 mM NaCl, 2 mM TCEP, 18.75 mM calcium chloride, 95% H2O/5% D2O 150 95% H2O/5% D2O 7.4 1 298
6 3D HNCACO 0.75 mM [U-100% 13C; U-100% 15N] calmodulin-like domain of human a-actinin-4, 20 mM HEPES, 150 mM NaCl, 2 mM TCEP, 18.75 mM calcium chloride, 95% H2O/5% D2O 150 95% H2O/5% D2O 7.4 1 298
7 3D HBHA(CO)NH 0.75 mM [U-100% 13C; U-100% 15N] calmodulin-like domain of human a-actinin-4, 20 mM HEPES, 150 mM NaCl, 2 mM TCEP, 18.75 mM calcium chloride, 95% H2O/5% D2O 150 95% H2O/5% D2O 7.4 1 298
8 3D 1H-15N NOESY 0.75 mM [U-100% 13C; U-100% 15N] calmodulin-like domain of human a-actinin-4, 20 mM HEPES, 150 mM NaCl, 2 mM TCEP, 18.75 mM calcium chloride, 95% H2O/5% D2O 150 95% H2O/5% D2O 7.4 1 298
9 2D 1H-13C HSQC 0.75 mM [U-100% 13C; U-100% 15N] calmodulin-like domain of human a-actinin-4, 20 mM HEPES, 150 mM NaCl, 2 mM TCEP, 18.75 mM calcium chloride, 95% H2O/5% D2O 150 95% H2O/5% D2O 7.4 1 298
10 3D CCH-TOCSY 0.75 mM [U-100% 13C; U-100% 15N] calmodulin-like domain of human a-actinin-4, 20 mM HEPES, 150 mM NaCl, 2 mM TCEP, 18.75 mM calcium chloride, 95% H2O/5% D2O 150 95% H2O/5% D2O 7.4 1 298
11 3D HCCH-TOCSY 0.75 mM [U-100% 13C; U-100% 15N] calmodulin-like domain of human a-actinin-4, 20 mM HEPES, 150 mM NaCl, 2 mM TCEP, 18.75 mM calcium chloride, 95% H2O/5% D2O 150 95% H2O/5% D2O 7.4 1 298
12 3D 1H-13C NOESY 0.75 mM [U-100% 13C; U-100% 15N] calmodulin-like domain of human a-actinin-4, 20 mM HEPES, 150 mM NaCl, 2 mM TCEP, 18.75 mM calcium chloride, 95% H2O/5% D2O 150 95% H2O/5% D2O 7.4 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing, torsion angle dynamics ? 1
NMR Ensemble Information
Conformer Selection Criteria all calculated structures submitted
Conformers Calculated Total Number 20
Conformers Submitted Total Number 20
Representative Model 1 (fewest violations)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement 14.7.17 YASARA YASARA Biosciences GmbH
2 data analysis 1.2 NMRFAM-SPARKY Lee, W., Tonelli, M., Makley, J. L.
3 processing ? ARTINA Klukowski, P., Riek, R., Guntert, P.
4 collection 4.3 TopSpin Bruker Biospin
5 peak picking ? ARTINA Klukowski, P., Riek, R., Guntert, P.
6 structure calculation ? ARTINA Klukowski, P., Riek, R., Guntert, P.
7 structure calculation 14.7.17 YASARA YASARA Biosciences GmbH
8 chemical shift assignment ? ARTINA Klukowski, P., Riek, R., Guntert, P.
10 data analysis 1.9.1.7 CARA Keller, R., Wuthrich, K.
11 data analysis 4.3 TopSpin Bruker Biospin
12 processing 4.3 TopSpin Bruker Biospin
13 peak picking 1.9.1.7 CARA Keller, R., Wuthrich, K.
14 chemical shift assignment 1.9.1.7 CARA Keller, R., Wuthrich, K.
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