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SHELX C/D/E: Difference between revisions
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[[hkl2map]] is a graphical user interface that makes it easy to use these programs. | [[hkl2map]] is a graphical user interface that makes it easy to use these programs. | ||
[[xds:xdsgui|XDSGUI]] is a graphical user interface for XDS that also makes it easy to use these programs. | |||
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for a solved structure (25 to 50%). The solution with the best CC is | for a solved structure (25 to 50%). The solution with the best CC is | ||
written to name.pdb and its phases to name.phs for input to e.g. Coot. | written to name.pdb and its phases to name.phs for input to e.g. Coot. | ||
=== How to tell SHELXE about NCS in a molecular replacement solution PDB file === | |||
(communicated by Isabel Uson) Insert a line | |||
REMARK 299 NCS GROUP BEGIN | |||
before the ATOM (or HETATM) lines of each NCS group (e.g. chain), and insert the line | |||
REMARK 299 NCS GROUP END | |||
after the last of these. The -n option is not needed then. The output of SHELXE should tell you about the fact that it understood the NCS specification. | |||
== RIP with SHELXC/D/E == | == RIP with SHELXC/D/E == | ||
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If these programs prove useful, you may wish to cite (and read!):<br> | If these programs prove useful, you may wish to cite (and read!):<br> | ||
Sheldrick, G.M. (2008). "A short history of SHELX", ''Acta Crystallogr''. '''D64''', 112-122 [''Standard reference for all SHELX | [http://scripts.iucr.org/cgi-bin/paper?sc5010 Sheldrick, G.M. (2008). "A short history of SHELX", ''Acta Crystallogr''. '''D64''', 112-122] [''Standard reference for all SHELX* programs''].<br> | ||
Sheldrick, G.M., Hauptman, H.A., Weeks, C.M., Miller, R. & Usón, I. (2001). "Ab initio phasing". In ''International Tables for Crystallography'', Vol. F, Eds. Rossmann, M.G. & Arnold, E., IUCr and Kluwer Academic Publishers, Dordrecht pp. 333-351 [''Full background to the dual-space recycling used in SHELXD''].<br> | Sheldrick, G.M., Hauptman, H.A., Weeks, C.M., Miller, R. & Usón, I. (2001). "Ab initio phasing". In ''International Tables for Crystallography'', Vol. F, Eds. Rossmann, M.G. & Arnold, E., IUCr and Kluwer Academic Publishers, Dordrecht pp. 333-351 [''Full background to the dual-space recycling used in SHELXD''].<br> | ||
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Uson, I., Stevenson, C.E.M., Lawson, D.M. & Sheldrick, G.M. (2007). "Structure determination of the O-methyltransferase NovP using the `free lunch algorithm' as implemented in SHELXE", ''Acta Crystallogr''. '''D63''', 1069-1074 [''Implementation of the FLA in SHELXE''].<br> | Uson, I., Stevenson, C.E.M., Lawson, D.M. & Sheldrick, G.M. (2007). "Structure determination of the O-methyltransferase NovP using the `free lunch algorithm' as implemented in SHELXE", ''Acta Crystallogr''. '''D63''', 1069-1074 [''Implementation of the FLA in SHELXE''].<br> | ||
Sheldrick, G.M. (2010). "Experimental phasing with SHELXC/D/E: combining chain tracing with density modification", ''Acta Cryst'' '''D66''', 479-485. | [http://dx.doi.org/10.1107/S0907444909038360 Sheldrick, G.M. (2010). "Experimental phasing with SHELXC/D/E: combining chain tracing with density modification", ''Acta Cryst'' '''D66''', 479-485.] | ||
[https://doi.org/10.1107/S0907444913027534 A. Thorn and Sheldrick, G.M. (2013) Extending molecular-replacement solutions with SHELXE. ''Acta Cryst'' '''D69''', 2251-2256.] | |||
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See also the | See also the [http://shelx.uni-goettingen.de/ SHELX homepage] | ||
<br> | <br> | ||