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SHELX C/D/E: Difference between revisions
→Full list of SHELXE options (defaults in brackets): document the output of -x option
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(→Full list of SHELXE options (defaults in brackets): document the output of -x option) |
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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 === | ||