![]() New script for preparing data for pandda.Generate new ligands from smiles using acedrg.Change size of mask around this region:.Can restrict z-map characterisation to only part of a structure.Do NOT use a very small mask around the binding site as this will cause problems - you need to include a large enough region (domain or chain) so that the the noise can be correctly characterised in each dataset.Can restrict map characterisation to only part of a structure.Can now use median map instead of mean map in z-map calculation."There is no spacegroup information for this structure". ![]() "There is no unit cell information for this structure"."There is no crystal symmetry for this structure".Clearer error messages for missing cryst lines, unit cells, etc. ![]()
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