The data are in the focus of this issue of Crystallography Reviews. That data should be FAIR (Findable, Accessible, Interoperable, and Reusable) is commended by IUCr to be extended now to include raw diffraction data as described here:- https://journals.iucr.org/m/issues/2017/06/00/ah5002/ah5002.pdf. Experimental diffraction data and calculated structural data need to be accurate, complete, consistent and correct. The data quality requires validation and verification. The number of new small and macromolecular crystal structure reports is increasing continually. There is a limited number of experienced and available crystallographic referees for validation. This situation asks for reliability by standardization of quality parameters. Appropriate validation of final data is imperative, but validation is necessarily helpful during the refinement process also. Chemical or biological insight is remunerative and can be decisive in the finalization of the structural model. Validation is still a learning process.
There are two questions in the title of the article written by Carl H. Schwalbe from Aston University in Birmingham, UK: ‘Should we remediate small molecule structures? If so, who should do it?’. The third question is in the title of one of the chapters: ‘Which structures should be remediated’? Suggested answers are in the paper presenting carefully selected examples of detecting and correcting errors.
The tutorial review ‘Refining the macromolecular model – achieving the best agreement with the data from X-ray diffraction experiment’ by Ivan G. Shabalin, Przemyslaw J. Porebski, and Wladek Minor fom University of Virginia, USA offers a state of the art approach. Its aim is to recommend crystallographers how to achieve optimal results in macromolecular X-ray crystal structure refinement. The article provides some of the most practically important concepts of protein structure refinement, practical tips for manual model correction and guidelines for choosing the best refinement settings.
The review ‘Data science skills for referees: I Biological X-ray crystallography’ by John R Helliwell, University of Manchester, UK offers a summary of the data evaluation checks the referee of a manuscript is expected to do on the data underpinning the article. So will the role now done by JR Helliwell to referee articles with their diffraction data, coordinates and PDB validation reports all together is realistic for other referees?
Gaston Garcia reviewed the book “X-ray absorption spectroscopy for the Chemical and Materials sciences” by John Evans, John Wiley & Sons published in 2018. The textbook aims master and PhD students, also established scientists from other fields giving not only theory and description of practice but also explanation of what is in between in order to make experiments work based on 35-years of experience in the background.
The book “X-ray Nanochemistry Concepts and Development” by Ting Guo, published by Springer this year was reviewed by John R. Helliwell. This well researched compendium is an extensive summary of the topic in both fundamental and applied research. It helps to define the discipline by the aim of the author, and leads to formation of physical, chemical, biological and materials principles.
The last book review in this issue offers the reader a travel in time. It is about ‘The Social Function of Science’ of John D. Bernal first published in 1939 by George Routledge and Sons, London (internet version is available also), reviewed by John R. Helliwell. The topic does not lose its actuality with time. Aspects were altering in eight decades, but experiences from the past and resemblances with the present can be recognized. You may agree or disagree with the opinion of the author (or the reviewer). At any rate, the relation of science and society is exciting at all times.
As ever we welcome new ideas for review articles, and for suggestions regarding books to be reviewed. Please contact me at the e-mail address below.
We look forward to welcoming your submissions.