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Yale University
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Contour the 2Fo-Fc map at lower sigma than 1.3, and see if the resulting
density looks like MES. As others have said, if there is no specific pocket or
interactions for the non-sulfonic acid head group, then I would expect that
density to be weaker or smeared out due to positional disorder.
Dia
For the record, occupancy refinement scenario you're looking for is
described here:
https://phenix-online.org/phenixwebsite_static/mainsite/files/newsletter/CCN_2015_07.pdf#page=12
Cheers,
Pavel
On Thu, Mar 3, 2022 at 7:09 AM Jon Cooper <
488a26d62010-dmarc-requ...@jiscmail.ac.uk> wrote:
>
Dear Akanksha,
When you re-do the occupancy refinement, don't include a b-factor
refinement along with the occupancy refinement. Do them separately. Do
one, then do the other, and then repeat until convergence.
If your B-factor values are either high or low, the computer will try to
adjust
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