Dear Phenix BB, I have a moderate resolution structure that I refined using secondary structure restraints (both for nucleic acid and for protein) I'd like to use phenix.composite_omit_map to calculate such a map. Is it possible (and if so how) to make phenix.composite_omit_map to use the same restraints during annealing of the not omitted parts? Thanks! Fred [32m******************************************************************************* Fred Dyda, Ph.D. Phone:301-402-4496 Laboratory of Molecular Biology Fax: 301-496-0201 DHHS/NIH/NIDDK e-mail:[email protected] Bldg. 5. Room 303 Bethesda, MD 20892-0560 URGENT message e-mail: [email protected] Google maps coords: 39.000597, -77.102102 http://www2.niddk.nih.gov/NIDDKLabs/IntramuralFaculty/DydaFred *******************************************************************************[m
Hi Fred, by default phenix.composite_omit_map does not do any refinement (omit_type=simple) and it computes composite OMIT map as described in Figure 6 here: http://journals.iucr.org/d/issues/2015/03/00/lv5075/lv5075.pdf Optionally, you can ask it to do refinement with (omit_type=anneal) or without (omit_type=simple) Simulated annealing. You don't have control over refinement that happens in phenix.composite_omit_map. I don't think it's important though.. The goal of running phenix.composite_omit_map is not to get the best refined model but to answer questions that OMIT map is helpful at. I doubt that imperfect geometry of secondary structure that may come out of refinement without specific restraints is going to impact the utility of OMIT map. All the best, Pavel On 2/7/17 13:03, Dyda wrote:
I have a moderate resolution structure that I refined using secondary structure restraints (both for nucleic acid and for protein)
I'd like to use phenix.composite_omit_map to calculate such a map.
Is it possible (and if so how) to make phenix.composite_omit_map to use the same restraints during annealing of the not omitted parts?
participants (2)
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Dyda
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Pavel Afonine