Dear William, since it is a question to CCP4bb, I might suggest a CCP4-based solution ...
On Fri, Jul 03, 2015 at 04:24:04PM +0000, William Chao wrote: > What would be the best settings to look for NCS using > phenix.find_ncs_from_density on an elongated (~150A) molecule? No > coordinate is available unfortunately and there should be 2 copies > in a P21 space group. If you have a convincing looking self-rotation function (or a few peeks at the kappa=180 section) and you expect your molecules to pack as a C_2 dimer, then you could try the GETAX [1] program in CCP4 (also in ccp4i). It runs reasonably fast and you should be able to run multiple trials with different assumptions for dimer shap (around that 2-fold). This might not be what you are looking for (I don't know what functionality phenix.find_ncs_from_density is providing), but if you want further info about GETAX, please let me know. Cheers Clemens [1] http://www.ccp4.ac.uk/html/getax.html http://journals.iucr.org/d/issues/1999/01/00/se0241/se0241bdy.html
