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[ccp4bb]: What is the CCP4 (refmac5) equivalent of an omit map?



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I wish to claim that I have a certain molecule present in my active site that co purified with my protein (GTP as it happens).  My initial thought was I'll calculate an omit map, but my structure is
refined in refmac5 with TLS and some alternative conformations so to go to CNS to do a simulated annealing omit map is quite a hassle and the Rfactors as a CNS model of my solution is much higher .

Would people believe maps out of refmac5 after say 20 cycles omitting the coordinates of the ligand?
Is this the nearest CCP4 comes to an omit map?

The alternative I thought of is to go back to my original MR map (based on a structure with ligand removed) before any refinement.

Any suggestions welcome.
Nick














-- 
Dr Nicholas H. Keep
School of Crystallography,
Birkbeck,  University of London,
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