A deep learning solution for crystallographic structure determination

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

Format: Article
Diterbitkan: International Union of Crystallography 2023-07-01

Deskripsi

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.