The right people to look at for this are found in the structure prediction community; a series of algorithms were developed to compare different predictions of the same structure. Look for papers from about CASP-3 (John Mount) or pick up any recent CASP and look at how they compare the different predictions and follow the literature back.
Adrian
> On 10 Apr 2017, at 00:44, Gert Vriend <[log in to unmask]> wrote:
>
> 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
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