SHELX C/D/E: Difference between revisions

919 bytes added ,  11 May 2018
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  -z - substructure optimization, number of atoms not limited [off]
  -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]
Meaning of additional output when using the -x option:
MPE and wMPE are given as two numbers, the one after the '/' is for centric reflections only.
The first nine numbers in the row after locating a strand or in the 'Global chain diagnostics' are the percentages of CA within 0-0.1, 0.1-0.2, 0.2-0.3Å etc from the nearest CA in the reference structure. The tenth number is the percentage further than 0.9Å from the nearest CA.
The next number is 100 times the number of CA found divided by the number expected for the whole structure. The last number is the mean distance of a CA atom from the nearest CA in the reference structure, whereby distances greater than 2.5Å are replaced by 2.5. One should always look at the second number from the right; for a good trace it should be as low as possible. If you are expanding from a MR solution the program also tells you the percentages of starting atoms retained.


=== Phasing and density modification ===
=== Phasing and density modification ===
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