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• SHELX C/D/E
  The reflection data may be in SHELX (.hkl), HKL2000 (.sca) or XDS xx.hkl (h,k,l,I,sig(I) in SHELX HKLF4 format for density modification
  38 KB (6,618 words) - 09:32, 5 February 2024

Page text matches

• Hkl2map
  HKL2MAP is a Tcl/Tk script that provides access to [[SHELX C/D/E|shelxc, shelxd and shelxe]], produces nice graphical output of the re
  327 bytes (56 words) - 08:01, 18 March 2014
• Oxford Diffraction data
  ...empirical corrections for non-merohedral twins. The TWIN FINALIZER writes SHELX HKLF 5 format .hkl files for refinement of non-merohedral twins with SHELXL
  2 KB (241 words) - 11:28, 6 February 2010
• Servers for ligand topologies/parameters
  - [http://shelx.uni-ac.gwdg.de/SHELX/ SHELX]
  2 KB (385 words) - 08:47, 11 July 2018
• Bruker software
  ...t can be converted to .mtz by e.g. the CCP4 program COMBAT. TWINABS writes SHELX HKLF 5 format .hkl files for refinement of non-merohedral twins with SHELXL
  2 KB (310 words) - 09:20, 29 July 2019
• Phase problem
  ...cture determination, and at very high resolution (beyond 1.2A). See also [[SHELX C/D/E]].
  2 KB (344 words) - 09:41, 3 January 2024
• Experimental phasing
  * [http://shelx.uni-ac.gwdg.de/SHELX SHELXE] SHELXE is again mostly used in the context of the SHELX suite and the HKL2MAP pipeline but is an excellent stand alone solution as
  5 KB (711 words) - 08:55, 12 January 2012
• SHELXL
  ...//shelx.uni-ac.gwdg.de/SHELX/ SHELX] programs featured in this Wiki, see [[SHELX C/D/E]] ! ...s already available. File of DNA and RNA restraints are available from the SHELX download site.<br>
  24 KB (3,839 words) - 18:59, 17 May 2024
• Solve a small-molecule structure
  ...things more thoroughly, one has to read http://shelx.uni-ac.gwdg.de/SHELX/shelx.pdf . There are lots of tutorials available from George Sheldrick's website ...ties also differ in the way how to obtain a file suitable for input to the SHELX program.
  16 KB (2,247 words) - 10:11, 19 October 2020
• SHELX C/D/E
  The reflection data may be in SHELX (.hkl), HKL2000 (.sca) or XDS xx.hkl (h,k,l,I,sig(I) in SHELX HKLF4 format for density modification
  38 KB (6,618 words) - 09:32, 5 February 2024
• Crystallography
  * [[SHELX C/D/E]] and [[SHELXL]] (homepage at [http://shelx.uni-ac.gwdg.de/SHELX], [http://dx.doi.org/10.1107/S0108767307043930 overview paper])
  7 KB (891 words) - 14:57, 23 April 2021
• Bootable Linux USB stick
  ...download and install from [http://shelx.uni-ac.gwdg.de/SHELX/download.php SHELX Homepage] or together with [http://www.ccp4.ac.uk/download/#os=linux CCP4]
  18 KB (3,067 words) - 09:40, 9 May 2019
• Coot
  ...principal this could be made to work if the dictionary was reworked to use SHELX hydrogen names. This would also fix the chi angles problem too of course.
  37 KB (5,683 words) - 10:07, 11 January 2023
• Phenix
  iotbx.shelx.as_cif: Convert SHELX .ins or .res file to CIF format
  51 KB (7,744 words) - 17:01, 4 March 2021