Arthur Lesk (at Penn state Univ, I think)m is the only one I know who
has worked on this topic. I suggest you ask him. The topic you elude to
is commonly known as the Russian Doll Effect.
If you want to discuss the topic, feel free to Skype me.
Greetings
Gert Vriend
On 10-4-2017 1:37, Reza Khayat wrote:
Hi,
My initial e-mail may have been a bit vague so I'll try to be more specific.
Superposing the structures and comparing them against one another, while
appropriate, is a subjective way to do the analysis as I would have to
subjectively define a threshold that would indicate a difference between the
structures. My threshold may be grossly different than someone else's
threshold. I am interested in an objective criterion. One where strong emphasis
has been put on error analysis and error modeling in terms of both the refined
structure and the underlying data. I realize that defining such criterion is by
no means trivial. Thanks again for the help.
Best wishes,
Reza
Reza Khayat, PhD
Assistant Professor
City College of New York
Department of Chemistry
New York, NY 10031
________________________________________
From: Reza Khayat
Sent: Sunday, April 9, 2017 6:07 PM
To: CCP4 bulletin board
Subject: Structure comparison
Hi,
I have refined several structures of a protein from different space groups and
would like to compare them to one another. Is there a program/software suite
that would provide an objective comparison of the structures and identify
regions where the structures are sufficiently different from one another to
warrant a closer look? I think the most important aspect of the analysis would
be defining a threshold (possibly based on resolution and structure statistics)
that would identify sufficient difference between structures. Thanks.
Best wishes,
Reza
Reza Khayat, PhD
Assistant Professor
City College of New York
Department of Chemistry
New York, NY 10031
