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CC1/2: Difference between revisions
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(value of CC1/2 at a resolution where the signal vanishes) |
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The reason is that CORRECT does "alien" rejection (as documented in [[CORRECT.LP]]) ''after'' the final statistics table is printed. "Aliens" are reflections that are much stronger than should be expected in their resolution range, e.g. ice reflections. These reflections are identified in the following way: the average intensity in a resolution range is calculated. Any (acentric) reflection whose intensity is larger than 10 times the average is suspicious/unexpected; it is printed out at the bottom of CORRECT.LP (for centrics, the criterion is a bit different). By default, the parameter REJECT_ALIENS has a value of 20, which means that those reflections with intensity > 20*average are marked as aliens (outliers), and are disregarded in downstream processing (e.g. [[XDSCONV]]). | The reason is that CORRECT does "alien" rejection (as documented in [[CORRECT.LP]]) ''after'' the final statistics table is printed. "Aliens" are reflections that are much stronger than should be expected in their resolution range, e.g. ice reflections. These reflections are identified in the following way: the average intensity in a resolution range is calculated. Any (acentric) reflection whose intensity is larger than 10 times the average is suspicious/unexpected; it is printed out at the bottom of CORRECT.LP (for centrics, the criterion is a bit different). By default, the parameter REJECT_ALIENS has a value of 20, which means that those reflections with intensity > 20*average are marked as aliens (outliers), and are disregarded in downstream processing (e.g. [[XDSCONV]]). | ||
This is useful for identifying ice reflections if the average intensity/noise is high enough. However, in a resolution shell where the noise is much stronger than the signal (empirically, if the average I/sigma is less than 0.2), many reflections are considered as aliens - those where the noise happens to be strongly positive. If these are rejected (i.e. if the default REJECT_ALIEN is applied) then the average intensity even may become negative. | |||
In addition, CC1/2 becomes negative as can be seen in a simulation | In addition, CC1/2 becomes negative as can be seen in a simulation that should clarify the principle. It employs random numbers that are normally distributed, with an average of 0.05 and a variance of one. In the figure below, each reflection is represented at a location determined by the intensities of its two subsets. Reflections with total intensity>1 are rejected (red crosses), whereas reflections with intensity<1 are used for calculating CC1/2 (green). The magenta line divides the plot into reflections with positive (total) intensity (upper right) and negative (total) intensity (lower left). The blue line is a least-squares fit to the "green" reflections; the correlation coefficient is -0.3. | ||
To ensure that this type of rejection does not take place, one should specify REJECT_ALIENS=20000 or so in XDS.INP. | |||
[[File:Reject_aliens.png]] | [[File:Reject_aliens.png]] | ||