Model Reconstruction from Small-Angle X-Ray Scattering Data Using Deep Learning Methods

Small-angle X-ray scattering (SAXS) method is widely used in investigating protein structures in solution, but high-quality 3D model reconstructions are challenging. We present a new algorithm based on a deep learning method for model reconstruction from SAXS data. An auto-encoder for protein 3D models was trained to compress 3D shape information into vectors of a 200-dimensional latent space, and the vectors are optimized using genetic algorithms to build 3D models that are consistent with the scattering data. The program has been tested with experimental SAXS data, demonstrating the capacity and robustness of accurate model reconstruction. Furthermore, the model size information can be optimized using this algorithm, enhancing the automation in model reconstruction directly from SAXS data. The program was implemented using Python with the TensorFlow framework, with source code and webserver available from http://liulab.csrc.ac.cn/decodeSAXS.