3 Feb
2015
3 Feb
'15
9:03 a.m.
From ligand / fragment screening trials we have many datasets of the same
Dear all, I am looking for a way to automate molecular replacement and refinement runs. protein with various resolutions (2.8 – 1.2Å). The apo-structure is known and well refined. The cell constants are fairly similar but not in all cases identical, hence I would prefer a MR run prior to the refinement. I am sure this can somehow be realized with some shell-script but maybe there is some more sophisticated way of realising this? I would also be happy for partial solutions to the problem. Best regards Eike