Hi Mark, this is controlled by main.force_anomalous_flag_to_be_equal_to parameter which is set to None by default. Here are the possible scenarios: 1) main.force_anomalous_flag_to_be_equal_to=None (default option): phenix.refine will use all Fobs: Fobs(+) and Fobs(-) as independent reflections. 2) main.force_anomalous_flag_to_be_equal_to=True: phenix.refine will generate missing Bijvoet mates. 3) main.force_anomalous_flag_to_be_equal_to=False: phenix.refine will merge Fobs(+) and Fobs(-), that is instead of two separate Fobs(+) and Fobs(-) it will use F_mean = (Fobs(+) + Fobs(-))/2 The default is probably the best option (main.force_anomalous_flag_to_be_equal_to=None). Look "*group_anomalous refinement*" paragraph in phenix.refine Documentation to see how to use and refine f' and f''. Pavel. Mark A Saper wrote:
I am refining a structure containing SeMet with data collected at peak wavelength. Provided I give the f' and f'', will phenix.refine calculate F+ and F- structure factors and use the provided FOBS+ and FOBS- ? CNS does this. Refmac only uses f' and I get >6 sigma Fo-Fc peaks on the Se.
Thanks for your help.
_________________________________
*Mark A. Saper, Ph.D.*
Associate Professor of Biological Chemistry
Biophysics Research Division, University of Michigan
930 N University Ave
Ann Arbor MI 48109-1055 U.S.A.
[email protected] mailto:[email protected] (734) 764-3353 fax (734) 764-3323
http://www.biochem.med.umich.edu/biochem/research/profiles/saper.html
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