[phenixbb] refine anomalous

Nathaniel Echols nechols at lbl.gov
Mon Sep 8 10:27:27 PDT 2014

On Mon, Sep 8, 2014 at 12:22 AM, Andreas Förster <docandreas at gmail.com>

> I've solved a structure from a SAD dataset collected at 1.54 Å.  The
> structure contains a good number of sulfurs and also what I think is a
> potassium ion.

You could try the ion identification feature: place_ions=K wavelength=1.54

I thought I'd get close to the book values for S and would be able to
> identify the other anomalous scatterer by the refined f'/f" values. Naiveté
> or stupidity?

Naiveté, I guess.  It's definitely not as accurate as Phaser's refinement
of f'', for reasons that are beyond my understanding.  Part of the problem
is the correlation with occupancy and B-factor - especially f', which will
tend to soak up any errors in occupancy and/or scattering power.

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