Hi everyone,
Following Chandrika's question, what should I do if one peptide
chain crosses a two-fold crystallographic symmetry axis?
The peptide is not symmetric and the sidechain of one Se-Met (two after CS
operation) is determined and conformed by MAD.
Your sincerely
De-Feng Li
lidef...@moon.ibp.ac.cn
2009-04-29
Defeng Li, Dr.,
Email: lidef...@moon.ibp.ac.cn
National Laboratory of Biomacromolecules,
Institute of Biophysics, Chinese Academy of Sciences,
15 Datun Road, Chaoyang District,
Beijing 100101, China
======= 2009-04-29 17:02:00 You writed in your letter：=======
>Hello everyone,
>
>My protein crystallised in the spacegroup P6522 with one protein molecule in
>the asymmetric unit. I have a PEG molecule from the crystallization condition
>which crosses a two-fold crystallographic symmetry axis. PEG is symmetric
>hence this does not violate the crystal symmetry. However, this situation
>causes two problems which I need to solve :
>
>First, How can I refine this structure ? I am using Phenix. Is there a way to
>remove van der Waals repulsion between one half occupancy PEG and its
>crystallographic symmetry mate ?
>
>Second, how do I submit this structure to PDB ? Do I include a full PEG
>molecule at half occupancy even though one half is related to the other via
>crystallographic symmetry ?
>
>Thanks,
>Chandrika
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