IUCrJ (Jul 2023)

A deep learning solution for crystallographic structure determination

  • Tom Pan,
  • Shikai Jin,
  • Mitchell D. Miller,
  • Anastasios Kyrillidis,
  • George N. Phillips Jr

DOI
https://doi.org/10.1107/S2052252523004293
Journal volume & issue
Vol. 10, no. 4
pp. 487 – 496

Abstract

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The general de novo solution of the crystallographic phase problem is difficult and only possible under certain conditions. This paper develops an initial pathway to a deep learning neural network approach for the phase problem in protein crystallography, based on a synthetic dataset of small fragments derived from a large well curated subset of solved structures in the Protein Data Bank (PDB). In particular, electron-density estimates of simple artificial systems are produced directly from corresponding Patterson maps using a convolutional neural network architecture as a proof of concept.

Keywords