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CC1/2: Difference between revisions
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(Created page with "CORRECT.LP and XSCALE.LP do not explicitly state the ''number of reflection pairs'' that were used to calculated CC1/2.. However, the number can be calculated from the number...") |
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CORRECT.LP and XSCALE.LP do not explicitly state the ''number of reflection pairs'' that were used to calculated CC1/2.. | CORRECT.LP and XSCALE.LP do not explicitly state the ''number of reflection pairs'' that were used to calculated CC1/2.. | ||
However, the number can be calculated from the numbers available, for each resolution shell: there is the NUMBER OF UNIQUE REFLECTIONS (X), the NUMBER OF OBSERVED REFLECTIONS (Y), and the number of COMPARED reflections (Z) - the latter number is the number of observations | However, the number can be calculated from the numbers available, for each resolution shell: there is the NUMBER OF UNIQUE REFLECTIONS (X), the NUMBER OF OBSERVED REFLECTIONS (Y), and the number of COMPARED reflections (Z) - the latter number is the total number of unmerged observations that contributed to the CC1/2 and the R-value calculations. | ||
The ''number of reflections pairs'' can therefore be obtained as follows: Y-Z gives the number of unique reflections that have a single observation. The remaining (X-Y+Z) unique reflections have multiple observations, i.e. there were (X-Y+Z) reflection pairs that went into CC1/2. | The ''number of reflections pairs'' that were used for the CC1/2 calculation can therefore be obtained as follows: Y-Z gives the number of unique reflections that have a single observation. The remaining (X-Y+Z) unique reflections have multiple observations, i.e. there were (X-Y+Z) reflection pairs that went into CC1/2. | ||