HKL-3000: The integration of data reduction and structure solution - From diffraction images to an initial model in minutes

Wladek Minor, Marcin Cymborowski, Zbyszek Otwinowski, Maksymilian Chruszcz

Research output: Contribution to journalArticle

1015 Citations (Scopus)

Abstract

A new approach that integrates data collection, data reduction, phasing and model building significantly accelerates the process of structure determination and on average minimizes the number of data sets and synchrotron time required for structure solution. Initial testing of the HKL-3000 system (the beta version was named HKL-2000_ph) with more than 140 novel structure determinations has proven its high value for MAD/SAD experiments. The heuristics for choosing the best computational strategy at different data resolution limits of phasing signal and crystal diffraction are being optimized. The typical end result is an interpretable electron-density map with a partially built structure and, in some cases, an almost complete refined model. The current development is oriented towards very fast structure solution in order to provide feedback during the diffraction experiment. Work is also proceeding towards improving the quality of phasing calculation and model building.

Original languageEnglish (US)
Pages (from-to)859-866
Number of pages8
JournalActa Crystallographica Section D: Biological Crystallography
Volume62
Issue number8
DOIs
StatePublished - Aug 2006

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data structures
data reduction
Data structures
Data reduction
Diffraction
Synchrotrons
diffraction
Carrier concentration
Experiments
Electrons
Feedback
Crystals
synchrotrons
Testing
crystals
mycophenolic adenine dinucleotide
Datasets
Heuristics

ASJC Scopus subject areas

  • Clinical Biochemistry
  • Biochemistry, Genetics and Molecular Biology(all)
  • Biochemistry
  • Biophysics
  • Condensed Matter Physics
  • Structural Biology

Cite this

HKL-3000 : The integration of data reduction and structure solution - From diffraction images to an initial model in minutes. / Minor, Wladek; Cymborowski, Marcin; Otwinowski, Zbyszek; Chruszcz, Maksymilian.

In: Acta Crystallographica Section D: Biological Crystallography, Vol. 62, No. 8, 08.2006, p. 859-866.

Research output: Contribution to journalArticle

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