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SHELX C/D/E: Difference between revisions
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→Full list of SHELXE options (defaults in brackets)
(→Cubic space groups (PATS vs WEED): remove paragraph - WEED is no longer necessary in latest SHELXE) |
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-AX - maximum random initial rotation in deg. for -O [-A3.0] | -AX - maximum random initial rotation in deg. for -O [-A3.0] | ||
-bX - B-value to weight anomalous map (xx.pha and xx.hat) [-b5.0] | -bX - B-value to weight anomalous map (xx.pha and xx.hat) [-b5.0] | ||
-cX - fraction of pixels in crossover region [-c0.4] | -cX - fraction of pixels in crossover region [-c0.4] | ||
-dX - truncate reflection data to X Angstroms [off] | -dX - truncate reflection data to X Angstroms [off] | ||
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-h or -hN - (N) heavy atoms also present in native structure [-h0] | -h or -hN - (N) heavy atoms also present in native structure [-h0] | ||
-i - invert space group and input (sub)structure or phases [off] | -i - invert space group and input (sub)structure or phases [off] | ||
-IN - in | -IN - in cycle 1 only, do N cycles DM (free lunch if -e) [off] | ||
-kX - minimum height/sigma for heavy atom sites in xx.hat [-k4.5] | -kX - minimum height/sigma for heavy atom sites in xx.hat [-k4.5] | ||
-KN - keep starting fragment unchanged for N global cycles [off] | -KN - keep starting fragment unchanged for N global cycles [off] | ||
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-x - diagnostics, requires PDB reference file xx.ent [off] | -x - diagnostics, requires PDB reference file xx.ent [off] | ||
-yX - highest resol. in Ang. for calc. phases from xx.pda [-y1.8] | -yX - highest resol. in Ang. for calc. phases from xx.pda [-y1.8] | ||
-YX - SAD phase shift factor [-Y0.5] | |||
-zN - substructure optimization for a maximum of N atoms [off] | -zN - substructure optimization for a maximum of N atoms [off] | ||
-z | -z - substructure optimization, number of atoms not limited [off] | ||
-ZX - maximum shift in Ang. from initial position for -O [-Z1.0] | -ZX - maximum shift in Ang. from initial position for -O [-Z1.0] | ||