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Dear all, I am trying to use NCS information that I gained from self-rotation function analysis for running MOLREP. My molecule obeys 72 point group symmetry with the 7-fold axis running along c, and the 2-folds perpendicular to the 7-fold along b, one of them being the crystallographic 2-fold (unit cell monoclinic C2, beta 97°, 7copies per AU. After running a self rotation function with MOLREP or any other program I can detect the 7fold axis (chi 52, 105, 157) and the 7 2-folds. I can detect the 7 rotations of my model when computing a rotation function with MOLREP as well. I am trying to input the self rotation peaks, define the NCS parameters (keywords NCS_ID, ANGLES, CENTRE) and run a locked cross rotation function (keywords LOCK, FILE_TSR and NSRF). Additionally I edit the rotation list to include just 'my 7 rotations' of the model before running a translation search What is the best way to use this information in running MOLREP ?? Is much of that redundant and may it be useless to use NCS_ID when not knowing the exact centre of the point group ? Thanks for any suggestions, /Claus AG Cramer Gene Center University of Munich Germany
