Clustering procedures for the optimal selection of data sets from multiple crystals in macromolecular crystallography

Acta Crystallogr D Biol Crystallogr. 2013 Aug;69(Pt 8):1617-32. doi: 10.1107/S0907444913012274. Epub 2013 Jul 20.


The availability of intense microbeam macromolecular crystallography beamlines at third-generation synchrotron sources has enabled data collection and structure solution from microcrystals of <10 µm in size. The increased likelihood of severe radiation damage where microcrystals or particularly sensitive crystals are used forces crystallographers to acquire large numbers of data sets from many crystals of the same protein structure. The associated analysis and merging of multi-crystal data is currently a manual and time-consuming step. Here, a computer program, BLEND, that has been written to assist with and automate many of the steps in this process is described. It is demonstrated how BLEND has successfully been used in the solution of a novel membrane protein.

Keywords: BLEND; clustering; merging; multi-crystal data sets; multiple crystals; scaling.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Cluster Analysis*
  • Crystallography, X-Ray / methods*
  • Insulin / chemistry
  • Membrane Proteins / chemistry
  • Models, Molecular
  • Muramidase
  • Plant Proteins / chemistry
  • Software*
  • Synchrotrons
  • Temperature


  • Insulin
  • Membrane Proteins
  • Plant Proteins
  • thaumatin protein, plant
  • Muramidase