Kay.Diederichs at uni-konstanz.de
Fri Mar 30 03:15:12 PDT 2012
is there a way to modify the decision constants in phaser_ep?
Specifically, I want to refine against heavy-atom derivative with one
strong site. The resolution of the data is 3.6A; the substructure (4
sites) was solved at 8A.
Upon refinement, phaser finds two more sites at distances of ~3.5A to
the strongest site. Furthermore, it finds two holes at distances of
~3.5A to the strongest site. Now I would like phaser to treat the site
as anisotropic. However, the distances are beyond its decision constant
(~2.54A), so it chooses to add two sites to my HA model, but they refine
How is the decision constant calculated? Can I influence the
calculation? I found nothing in the phaser wiki.
Alternatively: how can I tell phaser_ep that it should refine a given
input atom anisotropically? I tried to add a ANISOU line to the PDB file
but the program seems to ignore it.
Kay Diederichs http://strucbio.biologie.uni-konstanz.de
email: Kay.Diederichs at uni-konstanz.de Tel +49 7531 88 4049 Fax 3183
Fachbereich Biologie, Universität Konstanz, Box M647, D-78457 Konstanz
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