SHELXL: Difference between revisions
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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 == | ||
* | * 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 | * 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") | |||
Revision as of 10:01, 13 March 2008
Refinement of proteins
- 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
- use CGLS refinement until convergence
- 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")