Dear Relax Community, I am trying to do model free analysis with relax 4.0.3 on a linux workstation in script mode.
I have a high resolution (1.1 Angstrom) crystal structure of a 30 kDa protein and added protons to the pdb. For the model free I have T1, T2, HetNOE data sets at 600 MHz and 750 MHz (both spectrometers were Bruker) and all values make sense. The analysis of the data fits well, with small standard deviations for the vast majority of residues. I am using the "black-bocks" dauvergne-protocol and all calculations run perfectly fine. However, the Chi-squared test produces ridiculously high chi-squares ~17000 and then of course the wrong model is selected. Did anyone make this experience, and would any one have a suggestion on how to fix it? One more information. I ran the NMR experiments on a perdeuterated and 13C, 15N labeled sample. I did not find a way to correct for 13C couplings in the model free script. Might that have a role in this, and is there a way to correct for that? Best regards, Andras The information in this e-mail is intended only for the person to whom it is addressed. If you believe this e-mail was sent to you in error and the e-mail contains patient information, please contact the Partners Compliance HelpLine at http://www.partners.org/complianceline . If the e-mail was sent to you in error but does not contain patient information, please contact the sender and properly dispose of the e-mail. _______________________________________________ nmr-relax-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/nmr-relax-users
