Matthews coeff., solvent content and number of copies in the ASU about gemmi HOT 6 CLOSED

Hi Filomeno

I did calculation of Matthews coef. from a PDB file as an exercise (it can be printed by "gemmi content"). To use MTZ + sequence we'd need to estimate molecular weight from the sequence.
I think the weights of amino-acids would need to be tabulated.
I have other things to finish this week, but I can look into it next week. If you're still interested next week let me know.

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Yes I would be definitely interested in a function that estimates the cell content based on MTZ + molecular weight from the sequence. This would be very useful not just for me but also for some of the other people on my group at Liverpool working on MR pipelines.

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I tabulated weights for 300+ most popular residues.
So you can calculated weight from the sequence, and further -- the Matthews coefficient and solvent content. Here is an example:
https://gemmi.readthedocs.io/en/latest/mol.html#sequence

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@wojdyr thanks for the response. Would then gemmi predict how many copies in the asymmetric unit only with mtz+seq (without a pdb file)?

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You can use Matthews coefficient to tell how many copies are possible / probable.

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@wojdyr of course, sorry I misunderstood something (maybe reading too fast). Thanks again for the changes and the great package!

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