Hi Rebecca, I'm sorry this didn't get answered on the phenix_bb! I somehow missed it too. When you run an omit map with model=mymodel.pdb omit_box_pdb=mymodel.pdb omit_res_start_list=500 omit_res_end_list=500 the autobuild wizard edits mymodel.pdb, setting the occupancies of all atoms that are within a box enclosing the atoms in residue 500 of mymodel.pdb (plus a 2 A border) to zero. Then it runs the cycles of autobuild you specify (in this case just a SA step), and produces a density-modified map (resolve_composite_map.mtz) using the resulting model to generate phase information (and keeping the occupancies of these atoms at zero). If mydata.mtz contains phase information, that is used as well. The output map is in resolve_composite_map.mtz and a pseudo-map showing where the OMIT region(s) is(are) located is in omit_region.mtz The file overall_best_denmod_map_coeff.mtz is actually not really relevant or useful when you are doing OMIT maps because it is just one of the intermediate files that are produced. In this particular example it will be identical to resolve_composite_map.mtz but if you do other types of OMIT maps it won't be the same. I changed the output of the autobuild wizard recently, so you might want to upgrade to the 1.3-final version. The end of the log file in this case should say: -------------------------------------------------- Summary of model-building for run 1 Tue Oct 7 08:17:30 2008 Files are in the directory: /net/chevy/raid1/terwill/misc/test/ AutoBuild_run_1_/ Starting mtz file: /net/chevy/raid1/terwill/misc/test/perfect.mtz Sequence file: /net/chevy/raid1/terwill/misc/test/seq.dat Composite omit map is in : /net/chevy/raid1/terwill/misc/test/ AutoBuild_run_1_/OMIT/resolve_composite_map.mtz Boundaries of omit regions are in : /net/chevy/raid1/terwill/misc/test/ AutoBuild_run_1_/OMIT/omit_region.mtz -------------------------------------------------- Which I hope is clearer than earlier output in which the overall_best_denmod_map_coeff.mtz file is mentioned but is irrelevant. I hope that helps! All the best, Tom T On Oct 7, 2008, at 7:19 AM, Page, Rebecca wrote:
Hi Tom, I posted the question on the phenix bb and, when I got no response, shot an email over to Frank von Delft, an old friend, to see if he knew answer.
He didn’t, but recommended I email you directly and to “ask him to post the answer on the general bb :)”. He also mentioned he hadn’t seen the post on the phenix bb and I would be interested to know if you did not see it either (I received it).
At any rate, here it goes:
I am newcomer to phenix and have a rookie question about the generated files using the phenix.autobuild command. I generated an sa-omit map of my model, omitting the coordinates for a bound ligand (ligand is residue 500):
phenix.autobuild data=mydata.mtz model=mymodel.pdb omit_box_pdb=mymodel.pdb omit_res_start_list=500 omit_res_end_list=500 omit_chain_list=A composite_omit_type=sa_omit
The output omit map (resolve_composite_map.mtz) looks great.
My question is: What, exactly, is the "overall_best_denmod_map_coeff.mtz" in this case and how is it related, if at all, to the "resolve_composite_map.mtz"?
Thanks for your help, Rebecca
Rebecca Page Brown University