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) Joel _________________________________ Joel Tyndall, PhD Senior Lecturer in Medicinal Chemistry National School of Pharmacy University of Otago PO Box 56 Dunedin 9054 New Zealand Skype: jtyndall http://www.researcherid.com/rid/C-2803-2008 Pukeka Matua Te Kura Taiwhanga Putaiao Te Whare Wananga o Otago Pouaka Poutapeta 56 Otepoti 9054 Aotearoa Ph / Waea +64 3 4797293 Fax / Waeawhakaahua +64 3 4797034
