International
Tables for
Crystallography
Volume F
Crystallography of biological macromolecules
Edited by E. Arnold, D. M. Himmel and M. G. Rossmann

International Tables for Crystallography (2012). Vol. F, ch. 9.1, p. 229   | 1 | 2 |

Section 9.1.16. Strategies for automated data acquisition

Z. Dautera* and K. S. Wilsonb

aNCI Frederick & Argonne National Laboratory, Building 202, Argonne, IL 60439, USA, and bYork Structural Biology Laboratory, Department of Chemistry, University of York, York YO10 5YW, England
Correspondence e-mail:  dauter@anl.gov

9.1.16. Strategies for automated data acquisition

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Progress in crystal-handling hardware has resulted in the development of sample changers both for synchrotron beamlines and the home laboratory. A sequence of samples contained in a Dewar can be mounted on the goniostat, centred in the beam and exposed to X-rays without user intervention. The gain in efficiency arises from the fact that manual intervention is no longer needed between samples, and at SR sites access to the hutch is avoided.

While this provides the potential for greatly increased throughput, it still requires intelligent decision-making software for evaluation of crystals and for optimal strategies of data collection to be achieved with minimal (ideally zero) user input. The steps required in such a system are:

  • (1) Automated mounting and dismounting of samples from a Dewar.

  • (2) Automated centring of the sample (or at least loop) in the beam.

  • (3) Recording and interpretation of two images preferably 90° apart in crystal orientation.

  • (4) Repetition of steps (1)–(3) for a number of samples of the same protein and ranking of these samples in terms of diffraction quality.

  • (5) Selection of the best sample and definition of the optimum strategy for data collection, taking account of information provided by the user with regard to the minimum resolution etc.

  • (6) Collection and integration of complete and ideally redundant data.

Robotic sample changers with at least some elements of the above are now operational at many sites [for example, see Leslie et al. (2002)[link]; McPhillips et al. (2002)[link] and Cipriani et al. (2006)[link], and also Chapter 9.2[link] ]. Considerable advances are expected in the near future, allowing routine automated screening of samples at major synchrotrons. In addition, remote access to synchrotons, by submission of crystals in Dewars for collection by SR staff (the so-called Fedex procedures) or for direct control by the user from their home laboratory through the Internet, is now possible at a number of synchrotron facilities. All of these moves towards automation require electronic databases for the tracking and transfer of samples and their associated data and parameters.

References

Cipriani, F., Felisaz, F., Launer, L., Aksoy, J.-S., Caserotto, H., Cusack, S., Dallery, M., di-Chiaro, F., Guijarro, M., Huet, J., Larsen, S., Lentini, M., McCarthy, J., McSweeney, S., Ravelli, R., Renier, M., Taffut, C., Thompson, A., Leonard, G. A. & Walsh, M. A. (2006). Automation of sample mounting for macromolecular crystallography. Acta Cryst. D62, 1251–1259.
Leslie, A. G. W., Powell, H. R., Winter, G., Svensson, O., Spruce, D., McSweeney, S., Love, D., Kinder, S., Duke, E. & Nave, C. (2002). Automation of the collection and processing of X-ray diffraction data – a generic approach. Acta Cryst. D58, 1924–1928.
McPhillips, T. M., McPhillips, S. E., Chiu, H.-J., Cohen, A. E., Deacon, A. M., Ellis, P. J., Garman, E., Gonzalez, A., Sauter, N. K., Phizackerley, R. P., Soltis, S. M. & Kuhn, P. (2002). Blu-Ice and the Distributed Control System: software for data acquisition and instrument control at macromolecular crystallography beamlines. J. Synchrotron Rad. 9, 401–406.








































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