On 21 February 2017 at 05:40, Ashish Sethi <ashish.sethi@xxxxxxxxxxxxxx>
wrote:
Dear Edward,
Hope this email finds you well !!!
I am a beginner in the field of protein dynamics and I wish to do a model
free analysis for my protein which is about 72 residues (8.5 kDa). I have
calculated the standard R1, R2 and NOE (steady state) parameters and also
did the reduced spectral density mapping.
My question is related to dipolar relaxation settings while setting up the
model free analysis, so all my files (R1, R2 and NOE) only have 15N spin
information and if I follow the instructions given in the manual and select
"@N" and "@H"-- i get an error saying no information available for H spin
which is obvious. In this case what am I supposed to select ? Apologies for
my naivety.
Hi Ashish,
Welcome to the relax mailing lists! Note for a model-free analysis
that for over 2 decades now it is expected that you collect data at 2
or more field strengths. I suggest you have a read of the following
reference to understand why a model-free analysis fails - i.e. you end
up with artificial Rex and nanosecond motions:
d'Auvergne E. J., Gooley P. R. (2007). Set theory formulation of
the model-free problem and the diffusion seeded model-free paradigm.
Mol. Biosyst., 3(7), 483-494. (http://dx.doi.org/10.1039/b702202f).
As for the error, this should actually be a RelaxWarning saying that
the H spins are deselected as there is no relaxation data. If you
have a RelaxError, or any other Python Error, could you copy and paste
that error message? Otherwise, the RelaxWarning is what you should
expect.
Regards,
Edward
Re: Error in setting up model free analysis