SHELXL: Difference between revisions

193 bytes added ,  13 March 2008
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(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 ==
== 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 the same webpage
* go to http://shelx.uni-ac.gwdg.de/SHELX and read "SHELX-97 Manual as PDF", "Mini-protein refinement tutorial" as well as "P1-Lysozyme refinement tutorial"
* run shelxpro to obtain .ins file from .pdb file
* run shelxpro to obtain .ins file from .pdb file
* use CGLS until convergence
* use CGLS refinement 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
* a final job to get standard uncertainties (s.u., formerly e.s.d.) on all geometric parameters:
** change CGLS x y to REM CGLS x y
** insert lines L.S. 1, DAMP 0 0 and BLOC 1 (or e.g. BLOC N_1 > LAST )
** delete all restraints: lines begining with SIMU, DELU, ISOR, BUMP, DFIX, DANG, CHIV, FLAT (from "Mini-protein refinement tutorial")
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