State-of-the-Art Protein X-Ray Crystallography
A special issue of Biomolecules (ISSN 2218-273X). This special issue belongs to the section "Molecular Structure and Dynamics".
Deadline for manuscript submissions: 31 August 2025 | Viewed by 391
Special Issue Editors
Interests: direct phasing methods for solving the X-ray phase problem in protein crystallography
Special Issues, Collections and Topics in MDPI journals
Interests: iterative phasing methods to solve the phase problem of protein crystallography; deep learning methods to solve the phase problem of X-ray diffraction; deep learning methods to reconstruct protein structures from cryo-EM density maps
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
X-ray crystallography stands as the main technique for detailed protein structural determination. A bottleneck of this procedure is the construction of a protein density map from X-ray diffraction data, the so-called phase problem. Traditional solutions, including anomalous scattering, isomorphous replacement, and molecular replacement, are often costly, time-consuming, and may carry model bias, rendering them challenging or even impractical in some cases.
A promising avenue to overcome these challenges involves the application of iterative projection algorithms and deep learning methods to direct phasing. This has led to a significant breakthrough in the last decade. Researchers have recognized that, given sufficient constraints such as high solvent content and the presence of non-crystallographic symmetry, the phase problem has become solvable. Trial calculations utilizing hybrid input–output and difference-map iterative algorithms have demonstrated the feasibility of obtaining high-resolution structures starting from a random electron density. This implies that ab initio phasing, devoid of any model bias, is attainable for a notable fraction of protein crystals.
This Special Issue aims to present an overview of the progress made in the field of direct phasing for protein crystals. Contributions from researchers will explore new ground. Through the exchange of ideas, it is hoped that this Special Issue will promote general knowledge and stimulate further growth of this new and important area of research in protein crystallography.
Prof. Dr. Wu-Pei Su
Dr. Hongxing He
Guest Editors
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Keywords
- ab initio phasing methods
- X-ray crystallography
- protein structural determination
- image reconstruction from Fourier amplitudes
- iterative projection algorithms
- phasing with deep learning methods
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Planned Papers
The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.
Title: in situ protein crystallography via XRPD upon relative humidity variation
Authors: Irene Margiolaki
Affiliation: University of Patras
Title: An Enhanced Direct Phasing Method Using MPI-Parallel Genetic Algorithm for Protein Structure Determination from X-ray Diffraction Data
Authors: Hongxing He
Affiliation: Ningbo University
