[cctbxbb] mmtbx wilson_scaling in a small molecule context

ben.williams at diamond.ac.uk ben.williams at diamond.ac.uk
Mon Jul 23 08:27:18 PDT 2018

Hello any and all,

  I was looking to make use of the functionality of wilson_scaling (Wilson plot, etc.) from mmtbx.scaling.data_statistics, in the context of small molecule data.  I'm new to mmtbx, so here are two (groups of) questions for the enlightened:
1.  Designed, as it is, with MX in mind, wilson_scaling's __init__ demands as an argument the number of protein residues, in order to form an estimate of the contents of the asymmetric unit.  If this class were to be used in a small molecule context, what would be a sensible value to use?  Would spoofing n_residues with an arbitrary small number (1?) be a robust bodge?  Is it ever likely to howl?
2.  Being crystals of small molecules, the samples in question may have inversion centres, mirror planes.  Having been designed as a tool for MX, will wilson_scaling throw a wobbly when it sees my data?

  Many thanks,
   Ben Williams
   Diamond Light Source

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