Yogesh Gupta wrote:
Dear PhenixBB members,
I calculated two maps one using 3 wavelengths Se to 4.2A, and 3 wavelength Ta to ~3.9A for ~100kDa protein in space group P62 with 1 molecule in A.U. These crystals are non-isomorphous. Ta MAD map is better than Se MAD map. There is no model available at this point. Is there a way to transform Se sites accurately to the Ta map?
The IMP function of the MAVE program of the uppsala software factories RAVE package can determine the RT operator relating two maps given an aproximation for starting point. You could start with the identity operator with large step size, if the crystals are somewhat similar. There is also a 6D search function which might be more practical now that computers are getting fast, but maybe it is only for intra-crystal NCS. You might want to mask out the heavy atom artifacts in the map being rotated so an artifactual peak doesn't glomm onto the highest density in the target map and prevent finding the correct solution. http://xray.bmc.uu.se/usf/mave_man.html#H10 eab