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Newman J, Bolton EE, Müller-Dieckmann J, et al. On the need for an international effort to capture, share and use crystallization screening data. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012;68:253-8doi: 10.1107/S1744309112002618.
Newman, J., Bolton, E. E., Müller-Dieckmann, J., Fazio, V. J., Gallagher, D. T., Lovell, D., Luft, J. R., Peat, T. S., Ratcliffe, D., Sayle, R. A., Snell, E. H., Taylor, K., Vallotton, P., Velanker, S., & von Delft, F. (2012). On the need for an international effort to capture, share and use crystallization screening data. Acta crystallographica. Section F, Structural biology and crystallization communications, 68253-8. https://doi.org/10.1107/S1744309112002618
Newman, Janet, et al. "On the need for an international effort to capture, share and use crystallization screening data." Acta crystallographica. Section F, Structural biology and crystallization communications vol. 68 (2012): 253-8. doi: https://doi.org/10.1107/S1744309112002618
Newman J, Bolton EE, Müller-Dieckmann J, Fazio VJ, Gallagher DT, Lovell D, Luft JR, Peat TS, Ratcliffe D, Sayle RA, Snell EH, Taylor K, Vallotton P, Velanker S, von Delft F. On the need for an international effort to capture, share and use crystallization screening data. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012 Mar 01;68:253-8. doi: 10.1107/S1744309112002618. Epub 2012 Feb 15. PMID: 22442216; PMCID: PMC3310524.
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Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012 Mar 01;68:253-8. doi: 10.1107/S1744309112002618. Epub 2012 Feb 15.

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

Acta crystallographica. Section F, Structural biology and crystallization communications

Janet Newman, Evan E Bolton, Jochen Müller-Dieckmann, Vincent J Fazio, D Travis Gallagher, David Lovell, Joseph R Luft, Thomas S Peat, David Ratcliffe, Roger A Sayle, Edward H Snell, Kerry Taylor, Pascal Vallotton, Sameer Velanker, Frank von Delft

Affiliations

  1. Materials Science and Engineering, CSIRO, 343 Royal Parade, Parkville, VIC 3052, Australia. [email protected]

PMID: 22442216 PMCID: PMC3310524 DOI: 10.1107/S1744309112002618

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.

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