[phenixbb] NCS in mr_rosetta

[Randy Read]

The MR step in mr_rosetta is carried out by Phaser, which doesn’t have any way to exploit prior knowledge of NCS.  It’s one of many things on a very long wish-list of features, but at the moment it’s not near the top of that list.  If we hear of enough people who are constrained by the lack of such a feature, that of course will influence the order of the list!

Best wishes,

Randy Read

On 14 May 2014, at 16:10, Terwilliger, Thomas C <terwilliger at lanl.gov> wrote:

> Hi Stefan,
> 
> Normally mr_rosetta figures out the NCS from the MR solution itself, as opposed to using anything in the data.  It would seem that the MR step should have found 3 copies and then mr_rosetta should have noticed that.  I wonder if somehow the MR step didn't find multiple copies?
> 
> All the best,
> Tom T
> 
> On May 14, 2014, at 7:13 AM, Stefan Knight wrote:
> 
>> Hi,
>> 
>> Is there some way to make mr_rosetta use information about NCS present in the data? I have data from a crystal in sg P21 with a clear 3-fold axis perpendicular to the two-fold screw (as seen in self rotation function), and most likely 6 molecules in the asymmetric unit, but none of the mr_rosetta solutions that have appeared so far show 3-fold symmetry, and it doesn’t seem like the ncs is used in the search. The only info about ncs in mr_rosetta I have been able to find online pertains to extracting NCS from search models or mr_rosetta assembled models.
>> 
>> Thanks,
>> Stefan
>> 
>> -------------------------------------------------------------------------------------------------------
>> Stefan D. Knight, PhD
>> Professor of Biology
>> Department of Cell and Molecular Biology, Uppsala University
>> Uppsala Biomedical Centre, P.O. Box 596, S-751 24 Uppsala
>> Sweden
>> 
>> Voice: +46 (0)18 471 45 54
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>> E-mail: stefan at xray.bmc.uu.se
>> 
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------
Randy J. Read
Department of Haematology, University of Cambridge
Cambridge Institute for Medical Research      Tel: + 44 1223 336500
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