Hi Joel IF you use external restraints then you need to add type 0 at the end. Then refmac will assume that you want to override standard restraints. I.e. exte angle first chain A resi 1 atom S12 second chain A resi 1 atom C10 third chain A resi 2 atom N value 120 sigma 3.0 type 0
It is very strange that refmac is overriding definitions from your cif file. Would it be possible to have a look your cif file and how use it in refmac. For example some portion of your protein with cif file might be helpful. Regards Garib On 13 May 2013, at 22:45, Joel Tyndall wrote: > H ithere, > > I am trying to refine a covalently bound ligand to my protein and I am having > trouble with the restraints. I have generated the cif file and link within > Jligand and this is reasonable. However it appears that REFMAC is overriding > these and fitting the ligand to the density. > > I have added a keyword text file with externtal restraints such as : > > exte angle first chain A resi 1 atom S12 second chain A resi 1 atom C10 third > chain A resi 2 atom N value 120 sigma 3.0 > > > The resulting structures has incorrect angles which do not match the external > restraints or cif file. Am I missing something? > > Any help muchly appreciated. (I am using the most upto date version of the > CCP4 package on a PC) > > Dr Garib N Murshudov Group Leader, MRC Laboratory of Molecular Biology Francis Crick Avenue Cambridge Biomedical Campus Cambridge CB2 0QH UK Email: ga...@mrc-lmb.cam.ac.uk Web http://www.mrc-lmb.cam.ac.uk, http://www2.mrc-lmb.cam.ac.uk/groups/murshudov/
