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 coefficient for the anomalous signal should be
above 25% for a significant signal." (for example see here
https://www.ccp4.ac.uk/schools/Japan-2014/lectures/shelxcde_tutorial.pdf or
here
(https://www.ccp4.ac.uk/schools/APS-2010/tutorials/shelx/tutorial_shelx_chicago2009.pdf).
I hope this should help you or at least point you towards the right
directions.
BW,
D
On 01/03/2022 10:06, 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 calculate it? The reference is 《Schneider, T.R. & Sheldrick,
G.M. (2002). "Substructure Solution with SHELXD", Acta
Crystallogr. D58, 1772-1779》
Second, what is the "SCALE1 SCALE2 SCALE3" in following picture?
Best wishes,
Fu Xingke
Institute of Physics CAS
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