On Tue, 1 Mar 2022 18:06:34 +0800, fu wrote:
>Dear Colleagues,
>I have two question.
>The first question is, in SHELXD, they use XPREP to calculate the
> correlation coefficient(CCano) between the signed anomalous differences at
> different wavelengths? What’s the meaning? And how to
The diagonal elements of the scale matrix are 1/a, 1/b and 1/c for orthogonal
cells. It converts orthogonal coordinates to fractional. There should be more
info on the rcsb.org website or in the ccp4 documentation e.g. for pdbset.
Cheers, Jon.C.
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Original
Hi Fu,
"The SCALEn (n = 1, 2, or 3) records present the transformation from the
orthogonal coordinates as contained in the entry to fractional
crystallographic coordinates." (please see here
https://www.wwpdb.org/documentation/file-format-content/format33/sect8.html)
"The self-correlation
