SHELX C/D/E: Difference between revisions

549 bytes added ,  12 January 2022
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(or xx_i.hat).
(or xx_i.hat).


=== Full list of SHELXE options ( Version 2019/1; defaults in brackets) ===
=== Full list of SHELXE options ( Version 2021/1; defaults in brackets) ===
 
 
 
Full list of SHELXE options (defaults in brackets):
==================================================


  -aN - N cycles autotracing [off]
  -aN - N cycles autotracing [off]
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  -n or -nN - apply N-fold NCS to traces [off]
  -n or -nN - apply N-fold NCS to traces [off]
  -o or -oN - prune up to N residues to optimize CC for xx.pda [off]
  -o or -oN - prune up to N residues to optimize CC for xx.pda [off]
-O  - trace side chains [off]
  -p or -pN - search for N DNA or RNA phosphates (-p = -p12) [off]
  -p or -pN - search for N DNA or RNA phosphates (-p = -p12) [off]
  -qN - search for alpha-helices of length 6<N<15; -q sets -q7 [off]
  -qN - search for alpha-helices of length 6<N<15; -q sets -q7 [off]
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  -sX - solvent fraction [-s0.45]
  -sX - solvent fraction [-s0.45]
  -SX - radius of sphere of influence. Increase for low res [-S2.42]
  -SX - radius of sphere of influence. Increase for low res [-S2.42]
  -tX - time for initial searches (-t6 or more if difficult) [-t1.0]
  -tX - time for initial searches (-t3 or more if difficult) [-t1.0]
  -uX - allocable memory in MB for fragment optimization [-u500]
  -uX - allocable memory in MB for fragment optimization [-u500]
  -UX - abort if less than X% of initial CA stay within 0.7A [-U0]
  -UX - abort if less than X% of initial CA stay within 0.7A [-U0]
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  -z  - substructure optimization, number of atoms not limited [off]
  -z  - substructure optimization, number of atoms not limited [off]


  -t values of 6.0 or more switch to more accurate but appreciably
  -t values of 3.0 or more switch to more accurate but appreciably
  slower tracing algorithms, this is recommended when the resolution
  slower tracing algorithms, this is recommended when the resolution
  is poor or the initial phase information is weak.
  is poor or the initial phase information is weak; -a10 is preferred.
In case of side chain tracing with -O, sequence will be docked
and output only once CC>30 so poly-alanine tracing scores
can be used to identify solutions as before.
 
Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to
experimental phasing of macromolecules illustrated by SHELX;
new autotracing features" Acta Cryst. D74, 106-116
(Open Access) if SHELXE proves useful.


Meaning of additional output when using the -x option:
Meaning of additional output when using the -x option:
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