Hi all, this should be easy, scripting the rotation of a map. Purpose for this is: Superimpose several structures of the same protein that crystallized in different space groups, and then drag the maps along. As a simple test, I took a dimeric protein and try to superimpose molecule B along with the map on molecule A.
The execution should be straightforward: a) take a map that covers the unit cell (fft), b) generate a mask around molecule B (mapmask), c) apply rotation/translation that I obtain from superimposing molecule B on molecule A. The issue is that the obtained map covers both molecule A and B (not a big deal), more importantly, it cuts of certain areas on both molecules. Molecule A and B have low RMSDs (0.5Å). I must be missing something fairly obvious, have not been able to see what. Feedback would be much appreciated. Scripts are below. Thanks! Jan mapmask \ mapin 2mol_2mFo-DFc.map \ xyzin 2mol_B.pdb \ mskout 2mol_2mFo-DFc_2mol_B.msk \ << eof border 2 eof maprot \ mapin 2mol_2mFo-DFc.map \ mskin 2mol_2mFo-DFc_2mol_B.msk \ wrkout 2mol_2mFo-DFc_rot.map \ << eof MODE from AVER ROTA euler 152.440 110.243 28.112 TRANS -42.212 5.510 -57.243 eof -- Jan Abendroth Seattle / Bainbridge Island, WA, USA home: Jan.Abendroth_at_gmail.com ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
