1,328
edits
SHELX C/D/E: Difference between revisions
m
→Full list of SHELXE options ( Version 2019/1; defaults in brackets): update to 2021/1
m (→Full list of SHELXE options ( Version 2019/1; defaults in brackets): update to 2021/1) |
|||
| Line 178: | Line 178: | ||
(or xx_i.hat). | (or xx_i.hat). | ||
=== Full list of SHELXE options ( Version | === 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] | ||
| Line 202: | Line 207: | ||
-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] | ||
| Line 208: | Line 214: | ||
-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 (- | -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] | ||
| Line 218: | Line 224: | ||
-z - substructure optimization, number of atoms not limited [off] | -z - substructure optimization, number of atoms not limited [off] | ||
-t values of | -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: | ||