I am trying to learn how to use CcpNmr for structure calculation, so I am following the “Solving structures from NMR data” tutorial and have a few questions :
First, in step 3 “Structure Calculation Setup”, do we only need the noesy PeaklLists and the chemical shift list, or do we also need to complete the assignment of Noesy peaks like described in step 2B ?
Also, is a n-noesy spectra enough or is a c-noesy necessary ?
Second, in step 4 “Importing results”, I tried to do everything starting from the provided file “structure_2.ccpn/data/xplor_nih”. Unfortunately, after the processing of the Xplor-NIH calculations with CcpNmr (4A) and when trying to inspect the results using PyMol (4B) I wasn’t able to obtain the same results as when using the data provided in “structure_2.ccpn/data/xplor_nih.done/run-1-2022-11-22-205018.done/fold”. In fact, the file ensemble.pdb in folder “fold” obtained after step 4A is empty. Is it expected because I didn’t provide enough data or am I missing something ?
I haven’t checked every file created by the processing, but apart from ensemble.pdb they look similar to the one in “structure_2.ccpn/data/xplor_nih.done/run-1-2022-11-22-205018.done”.
Finally, it is not perfectly clear for me when TalosN is used. Is it implicitly when running Xplor-NIH ?
I apologize if my questions are very basic, I’m not quite familiar with these new concepts and never used Xplor-NIH before.
Many thanks in advance,