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We have proposed sedimented solute NMR method to prepare samples for Magic-angle-Spinning (MAS) of biomolecules without the need of crystallization or other sample manipulation. The sedimented solute NMR can be regarded as a simple way to select the best of solution and solid state NMR: the sample can be kept in the buffer that is used for the solution studies; the system is always hydrated enough and its size turns from foe to friend. Sedimentation can be achieved by the large centrifugal fields that are obtained in the MAS rotors1 or via usual ultracentrifugation2. This web tool (sedNMR) allows for simple calculation of the relevant parameters for the success of the experiment, either in the rotor or with ultracentrifugal devices.2-4
1 Bertini, I.; Luchinat, C.; Parigi, G.; Ravera, E.; Reif, B.; Turano, P. Proc.Natl.Acad.Sci.USA 2011, 108, 10396-10399.
2 Bertini, I.; Engelke, F.; Luchinat, C.; Parigi, G.; Ravera, E.; Rosa, C.; Turano, P. Phys.Chem.Chem.Phys. 2012, 14, 439-447.
3 Bertini, I.; Engelke, F.; Gonnelli, L.; Knott, B.; Luchinat, C.; Osen, D.; Ravera, E. J.Biomol.NMR 2012, 54, 123-127.
4 Gardiennet, C.; Schütz, A. K.; Hunkeler, A.; Kunert, B.; Terradot, L.; Böckmann, A.; Meier, B. H. Angew.Chem.Int.Ed 2012, 51, 7855-7858.

Setup parameters
Set paramaters for: Rotor Device
Rotor radius (mm):
MAS frequency (Hz): 12000
hmax (cm): htot (cm): hfun (cm):
h1 (cm): h2 (cm): h3 (cm):
r1 (cm): r2 (cm): r3 (cm):
Centrifugation speed (rpm): 32000
Molecular weight (kDa): 100
Initial concentration (mg/ml): 30.00
Solvent density (g/ml): 0.99
Macromolecular density (g/ml): 1.23
Temperature (K): 274.00
Limiting concentration (mg/ml): 700.00
Threshold for immobilization: 0.86

Get the results Download the raw data and all NMR relevant parameters

When using this web portal please cite:
Ferella,L.; Luchinat,C.; Ravera,E.; Rosato,A. “SEDNMR: A web tool for optimizing sedimentation of samples for SSNMR”, in press

General references about sedimentation
Bertini,I.; Luchinat,C.; Parigi,G.; Ravera,E.; Reif,B.; Turano,P. “Solid-state NMR of proteins sedimented by ultracentrifugation”, PNAS 2011, 108, 10396-10399
Bertini,I.; Engelke,F.; Luchinat,C.; Parigi,G.; Ravera,E.; Rosa,C.; Turano,P. “NMR properties of sedimented solutes”, PCCP 2012, 14, 439-447
Bertini,I.; Luchinat,C.; Parigi,G.; Ravera,E. “SedNMR: on the edge between solution and solid state NMR”, Acc. Chem. Res. 2013, in press

References about ultracentrifugal devices
Bertini,I.; Engelke,F.; Gonnelli,L.; Knott,B.; Luchinat,C.; Osen,D.; Ravera,E. “On the use of ultracentrifugal devices for sedimented solute NMR”, J. Biomol. NMR 2012, 54,123-127
Gardiennet,C.; Schütz,A.K.; Hunkeler,A.; Kunert,B.; Terradot,L.; Böckmann,A; Meier,B.H. “A Sedimented Sample of a 59 kDa Dodecameric Helicase Yields High-Resolution Solid-State NMR Spectra”, Angew Chem Int Ed 2012, 51, 7855-7858
Gelis,I.; Vitzthum,V.; Dhimole,N.; Caporini,M.A.; Schedlbauer,A.; Carnevale,D.; Connell,S.R.; Fucini,P.; Bodenhausen,G. “Solid-state NMR enhanced by dynamic nuclear polarization as a novel tool for ribosome structural biology”, J. Biomol. NMR 2013, 56, 85-93