Dear J. Vitali,
Do you mean the planarity and chiral outliers in a structure?
The outliers are usually reported in log files from structure refinement
(e.g. log from refmac of servalcat) and validation (e.g. Multimeric
Validation task in CCP4i2 or CCP4Cloud, wwPDB validation, MolProbity).
For the purpose of statistic table, you may state a number of such
outliers or their percentage. Refmac gives root mean square deviation of
chiral volume (Rms ChirVolume) in the log.
Is it now clearer? Cheers,
Martin
On 14/01/2025 10:53, Vitali James wrote:
Dear CCP4 community,
If someone can share his knowledge about "How to calculate or find the
the 1) planarity
2) chiral centers values
for the data processing statistics table of X-ray diffraction data.
Best regards
J. Vitali
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