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SHELXL: Difference between revisions
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== SHELXL Output files == | == SHELXL Output files == | ||
SHELXL writes a updated parameter file with the extension .res in the same format as the input .ins file, | SHELXL writes a updated parameter file with the extension .res in the same format as the input .ins file, and an output .fcf file containing phased reflection data in CIF format. This file can be used for depositing the reflection data with the PDB, and both the .res and the .fcf file can be read by Coot to enable the refined atoms and σ<sub>A</sub>-weighted maps to be displayed directly.<br> | ||
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== Obtaining the SHELX programs == | == Obtaining the SHELX programs == | ||
SHELXC/D/E and test data may be downloaded from the SHELX fileserver. | SHELXC/D/E and test data may be downloaded from the SHELX fileserver. Users should register online at http://shelx.uni-ac.gwdg.de/SHELX/ . Downloading instructions will then be emailed. The programs are free to academics but a small license fee is required for 'for-profit' use. <br> | ||
== Installing of the multiprocessor version on a Mac == | == Installing of the multiprocessor version on a Mac == | ||
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Sheldrick, G.M. (2008). "A short history of SHELX", ''Acta Crystallogr''. '''D64''', 112-122 [''Standard reference for all SHELX... programs''].<br> | Sheldrick, G.M. (2008). "A short history of SHELX", ''Acta Crystallogr''. '''D64''', 112-122 [''Standard reference for all SHELX... programs''].<br> | ||
Gruene, T. et ''al.'' (2014). "Refinement of Macromolecular Structures against Neutron Data with SHELXL-2013". ''J. Appl. Cryst.''. '''47''', 462-466 [''Reference for refinement against neutron data and for hydrogen restraints'']. | |||
Sheldrick, G.M. & Schneider, T.R. (1997). ''Methods Enzymol''. '''277''', 319-343 [''Macromolecular refinement with SHELXL'']. | Sheldrick, G.M. & Schneider, T.R. (1997). ''Methods Enzymol''. '''277''', 319-343 [''Macromolecular refinement with SHELXL'']. | ||
The following additional sources of information may be found via the SHELX homepage (http://shelx.uni-ac.gwdg.de/SHELX): "SHELX-97 Manual as PDF", "Mini-protein refinement tutorial". "P1-Lysozyme refinement tutorial", "Thomas Schneider's FAQs" and "FAQs: Macromolecules" | The following additional sources of information may be found via the SHELX homepage (http://shelx.uni-ac.gwdg.de/SHELX): "SHELX-97 Manual as PDF", "Mini-protein refinement tutorial". "P1-Lysozyme refinement tutorial", "Thomas Schneider's FAQs" and "FAQs: Macromolecules" | ||