Acta Crystallographica Section D

Biological Crystallography

Volume 62, Part 10 (October 2006)

research papers

Acta Cryst. (2006). D62, 1170-1183 [ doi:10.1107/S0907444906032197 ]

SPINE workshop on automated X-ray analysis: a progress report

M. Bahar, C. Ballard, S. X. Cohen, K. D. Cowtan, E. J. Dodson, P. Emsley, R. M. Esnouf, R. Keegan, V. Lamzin, G. Langer, V. Levdikov, F. Long, C. Meier, A. Muller, G. N. Murshudov, A. Perrakis, C. Siebold, N. Stein, M. G. W. Turkenburg, A. A. Vagin, M. Winn, G. Winter and K. S. Wilson

Abstract: The Structural Proteomics In Europe (SPINE) consortium contained a workpackage to address the automated X-ray analysis of macromolecules. The aim of this workpackage was to increase the throughput of three-dimensional structures while maintaining the high quality of conventional analyses. SPINE was able to bring together developers of software with users from the partner laboratories. Here, the results of a workshop organized by the consortium to evaluate software developed in the member laboratories against a set of bacterial targets are described. The major emphasis was on molecular-replacement suites, where automation was most advanced. Data processing and analysis, use of experimental phases and model construction were also addressed, albeit at a lower level.

Keywords: automation; molecular replacement; data quality; model-building tools.