Notes of a protein crystallographer: the advantages of combining new integrated methods of structure solution with traditional data visuals.

Celerino Abad-Zapatero

doi:10.1107/s205979832101336x

Abstract

The suggestion is made that combining analysis using the most advanced crystallographic software with the integrated visual tools of the field will result in more knowledgeable and better trained future generations of structural biologists. The use of integrated visuals could also expedite the structure solution of some recalcitrant and complex macromolecular crystal structures that resist automatic workflows.

Highlights

The recent CCP4/APS School in Macromolecular Crystallography workshop at the Advanced Photon Source entitled ‘From data collection to structure refinement and beyond’ brought together in a global electronic meeting some of the most prestigious senior crystallographers, premier method developers and the new generations of aspiring structural biologists and crystallographers
The field is certainly vibrant with computational innovations that will facilitate the solution and refinement of ever more complex structures by conventional crystallography or by the promising youngest branch of the field, cryo-electron microscopy
I noticed the absence of highly integrated visual tools along the path to the structure solution of complex structures, including the existence of any noncrystallographic symmetry (NCS) if present (Rossmann & Blow, 1962)

Summary

Introduction

The recent CCP4/APS School in Macromolecular Crystallography workshop at the Advanced Photon Source (https:// www.ccp4.ac.uk/schools/APS-2021/) entitled ‘From data collection to structure refinement and beyond’ brought together in a global electronic meeting some of the most prestigious senior crystallographers, premier method developers and the new generations of aspiring structural biologists and crystallographers. It provided a simple and direct way of establishing the space group and unit cell of a crystal by providing undistorted views of the planes of the reciprocal lattice (Fig. 1a, left and right).

Results

Conclusion