[phenixbb] omit map with twinning?

[Nathaniel Echols]

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:

http://cci.lbl.gov/~nat/img/phenix/omit_twinned.png

With twin law:

http://cci.lbl.gov/~nat/img/phenix/omit_detwinned.png

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

Nat

>> 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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>> phenixbb at phenix-online.org
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> 
> ---------------------------------------------
> Francis Reyes M.Sc.
> 215 UCB
> University of Colorado at Boulder
> 
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-------------------
Nathaniel Echols
Lawrence Berkeley Lab
510-486-5136
NEchols at lbl.gov