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SHELXL: Difference between revisions
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* 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", "Thomas Schneider's FAQs" and "FAQs: Macromolecules" | * 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", "Thomas Schneider's FAQs" and "FAQs: Macromolecules" | ||
* run shelxpro to obtain .ins file from .pdb file; a ligand etc. may require the "J" option or http://davapc1.bioch.dundee.ac.uk/programs/prodrg/ to get restraints in SHELX format | * run the option "I" in shelxpro to obtain .ins file from .pdb file; a ligand etc. may require the "J" option or http://davapc1.bioch.dundee.ac.uk/programs/prodrg/ to get restraints in SHELX format | ||
* use "CGLS x y" refinement until convergence; the last run should be "CGLS x" only. | * use "CGLS x y" refinement until convergence; the last run should be "CGLS x" only. | ||
* a final job to get standard uncertainties (s.u., formerly e.s.d.) on all geometric parameters (see Q21 in "FAQs: Macromolecules"): | * a final job to get standard uncertainties (s.u., formerly e.s.d.) on all geometric parameters (see Q21 in "FAQs: Macromolecules"): | ||