On the need for an international effort to capture, share and use crystallization screening data - PubMed

Affiliations

• PMID: 22442216
• PMCID: PMC3310524
• DOI: 10.1107/S1744309112002618

On the need for an international effort to capture, share and use crystallization screening data

Janet Newman et al. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012.

Abstract

When crystallization screening is conducted many outcomes are observed but typically the only trial recorded in the literature is the condition that yielded the crystal(s) used for subsequent diffraction studies. The initial hit that was optimized and the results of all the other trials are lost. These missing results contain information that would be useful for an improved general understanding of crystallization. This paper provides a report of a crystallization data exchange (XDX) workshop organized by several international large-scale crystallization screening laboratories to discuss how this information may be captured and utilized. A group that administers a significant fraction of the world's crystallization screening results was convened, together with chemical and structural data informaticians and computational scientists who specialize in creating and analysing large disparate data sets. The development of a crystallization ontology for the crystallization community was proposed. This paper (by the attendees of the workshop) provides the thoughts and rationale leading to this conclusion. This is brought to the attention of the wider audience of crystallographers so that they are aware of these early efforts and can contribute to the process going forward.

Comment in

• Call for a crystallization ontology.

  Einspahr H, Weiss MS. Einspahr H, et al. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012 Mar 1;68(Pt 3):252. doi: 10.1107/S174430911200680X. Epub 2012 Feb 29. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012. PMID: 22442215 Free PMC article.

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