Dear colleagues, here is one cunning plan:
to quickly evaluate the anomalous signal of a test data set with a non-interactive script that: 1. solves the structure using SAD 2. does some solvent flattening 3. compares the resulting phases against calculated phases from a refined, isomorphous structure. Generates some "global" measure of phase error (deviation from refined, calculated phases). Not very original, but still failing in my hands. 1., 2. (shelxc/d/e) - check. 3. a) take model amplitudes, phases and weights (F, PHIC, FOM(C)) from a refmac MTZ file - check. 3. b) cad PHI, FOM from the shelxe output with the selected columns from the refmac MTZ - check. 3. c) display reasonable maps using either of F-PHIC-FOM(C) or F-PHI-FOM combinations - check. 3. d) cphasematch -mtzin cad_ori.mtz -mtzout phasematch.mtz \ -colin-fo "/*/*/[F,SIGF]" -colin-phifom-1 "/*/*/[PHIC,FOM]" \ -colin-phifom-2 "/*/*/[PHI_ori,FOM_ori]" Now, I did expect to see a reasonable map using the F- phasematch.Phi_fom.phi-phasematch.Phi_fom.fom combination that would resemble F-PHI-FOM, but superimposed onto F-PHIC-FOM(C). But the F- phasematch.Phi_fom.phi-phasematch.Phi_fom.fom map does not resemble the protein structure at all. It is slowly coming to me that I must be doing this the wrong way. Can anyone spot the problem? By the way, the crystal is cubic insulin (a=78 A.) I would be happy to send out the data, the phasematch.mtz is just 140 kB in size. Many thanks, Wolfram Tempel
