[phenixbb] structure factor labels in phenix.refine

Tanner, John J. TannerJJ at missouri.edu
Thu Nov 7 12:29:07 PST 2013

I have two questions about which structure factor amplitudes are refined against in phenix.refine.

1. Which structure factor amplitude is used in refinement when the labels in the .def file are the following?

      labels = "F-obs(+),SIGF-obs(+),F-obs(-),SIGF-obs(-)"

2. Is anomalous data used in the refinement when the labels are as follows?

      labels = "F,SIGF,DANO,SIGDANO,ISYM"

I ask these questions because I am wondering which structure factor amplitudes to deposit, and I am trying to rationalize differences between R-factors from refinement and Generate Table 1.


Jack Tanner

John J. Tanner
Professor of Biochemistry and Chemistry
University of Missouri-Columbia
125 Chemistry Building
Columbia, MO 65211
Phone: 573-884-1280
Fax: 573-882-2754
Email: tannerjj at missouri.edu<mailto:tannerjj at missouri.edu>

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