[phenixbb] Molecular replacement of cyclic polypeptide with non-standard amino acid

Tim Gruene tim.gruene at univie.ac.at
Wed Mar 9 23:16:11 PST 2022

Dear Ariela,

in case your resolution is better than 1.2A, you can use direct
methods. They might work up to 1.5'ish A resolution. 

MR requires a structural similarity between the search model and the
target. For a cyclic polypeptide, this might be tricky to predict. You
can, of course, try MR with a single, rigid amino acid, either directly
with Phaser, or as part of Arcimboldo.


On Thu, 10 Mar 2022 04:15:34 +0000
Ariela Samantha <ariela.samantha at research.uwa.edu.au> wrote:

> Dear all,
> I have collected an XRD data from a crystal of cyclic polypeptide
> with non-standard amino acid (2,4-diaminobutyric acid). Is it
> possible to solve the structure by molecular replacement? Or does
> anyone have any suggestion for solving the structure? Thank you very
> much for your kind help.
> ---
> Best regards,
> Ariela Samantha
> PhD Candidate
> Department of Structural Biology
> School of Molecular Sciences
> The University of Western Australia
> Bayliss Building room 4.26
> Phone +61 8 6488 ext. 3163

Tim Gruene
Head of the Centre for X-ray Structure Analysis
Faculty of Chemistry
University of Vienna

Phone: +43-1-4277-70202

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