Helping researchers to solve their structures: automation and user guidance in CCP4 Cloud
Oleg V. Kovalevskiy, Andrey Andreyevich Lebedev, Eugene Krissinel · Acta Crystallographica Section A Foundations and Advances · 2021
Structure solution in macromolecular crystallography is not always a straightforward process and it may be rather difficult for structural biologists without advanced training. A trained crystallographer exploits an extended set of approaches and tricks, based on the analysis of several indicators, general assessment of the case, and developed strategies for dealing with a particular class of problems. If such an approach, used by an expert, can be formalised in terms of an algorithm, then it can be implemented as a computer program or automated user advice system to help users solving structures quicker and with a higher success rate. It is not surprising then, that programs for macromolecular crystallography are moving towards full automation, taking off burden from researchers and lowering the entry barriers for novice users.