SHELXL

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Revision as of 17:42, 12 March 2008 by Kay (talk | contribs) (New page: == Refinement of proteins == * read [http://shelx.uni-ac.gwdg.de/SHELX/ SHELX-97 Manual as PDF] and "Mini-protein refinement tutorial" as well as P1-Lysozyme refinement tutorial" on th...)
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Refinement of proteins

  • read SHELX-97 Manual as PDF and "Mini-protein refinement tutorial" as well as P1-Lysozyme refinement tutorial" on the same webpage
  • run shelxpro to obtain .ins file from .pdb file
  • use CGLS until convergence
  • a final job may be run with L.S. 1, DAMP 0 0 and BLOC 1 (or e.g. BLOC N_1 > LAST for a protein) to obtain esds on all geometric parameters
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