[phenixbb] omit map with twinning?

Nathaniel Echols NEchols at lbl.gov
Wed Feb 17 15:28:30 PST 2010

On Feb 17, 2010, at 2:44 PM, Francis E Reyes wrote:
> I've yet to run into a case where an omit map on atwinned crystal gave reasonable maps. I'd love to hear the outcome of this.

For what it's worth, I just tried my own suggestion using the merohedrally twinned porin structure in the "examples" directory.  Here is the omit map with no twin law applied in refinement:


With twin law:


I thought this was reasonable - certainly much better than without the twin law.


>> Hello all,
>> The omit_map in the new gui (version 1.5) is great, but I can not
>> include a twin law when calculating the omit map, thus the result is
>> very messy unclear maps. I do not know if 1.6 has the solution or not,
>> I am still lobbying our computer guy to upgrade to it...
>> Is there a way from the command line i can include the twin law in
>> autobuild so I can calculate the omit map, or can I just add it into
>> the eff file?
>> My other solution has been to use the create maps function with my
>> data and pdb with ligand removed.
>> This works, giving me a nice Fo-DFc map, but it would be nice to be
>> able to show a true omit map for the ligand, as is customary in most
>> structure papers I have run across.
>> Thanks in advance for any help you can provide!
>> Kelly
>> *******************************************************
>> Kelly Daughtry
>> PhD Candidate
>> Department of Physiology and Biophysics
>> Boston University School of Medicine
>> 590 Commonwealth Ave
>> R 390
>> Boston MA, 02215
>> (P) 617-358-5548
>> *******************************************************
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> ---------------------------------------------
> Francis Reyes M.Sc.
> 215 UCB
> University of Colorado at Boulder
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Nathaniel Echols
Lawrence Berkeley Lab
NEchols at lbl.gov

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