Dear users, I have a ligand bound data with anomalous signal (due to Cd at wavelength 1.5417Ang). The structure was solved using the native structure as MR model. Both native and ligand data were crystallised in same space group.
1. Native was refined using "no prior information" option in refmac. Can the ligand bound data be solved using the "SAD data directly" option in refmac? Will it be wrong to compare structures refined using different methods? The maps appear better and more clear if I use SAD data option. 2. If SAD data option is used, should it be used from the beginning till the final stage of refinement? 3. When I used SAD data option there were some Cadmium positions which had two occupancies, but after refinement the sum of the occupancies was more than 1. What is the solution for this. Kindly reply. Regards Kavya -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean.
