Merging: Difference between revisions
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The result of [[Indexing and integration]] is a set of Python pickle files, each of which essentially contains a table of Miller indices of the observed reflections, their integrated intensities, and estimated errors. In the general case, these files reflect the measurements from single shots, each exposing different crystals with a unique pulse of X-rays. ''Merging'' refers to the procedure applied to unite all these observations into a single data set. During merging, a distinct multiplicative factor, which accounts for the variance in pulse intensity and crystal size, is applied to the observations from a single shot to bring all the observations onto a common scale. The intensities for individual reflections are then summed, and their errors are propagated in quadrature. The result of merging is an mtz file suited for further processing, ''e.g.'' molecular replacement. | |||
== Merging a set of integration files == | == Merging a set of integration files == | ||
<pre>$ cxi.merge</pre> | <pre>$ cxi.merge</pre> | ||
Note that the SQLite backend does not work on the Lustre file system. Use the FS backend instead? | |||
== Calculating the <i>CC</i><sub>1/2</sub> statistic == | == Calculating the <i>CC</i><sub>1/2</sub> statistic == | ||
Revision as of 00:01, 4 October 2013
The result of Indexing and integration is a set of Python pickle files, each of which essentially contains a table of Miller indices of the observed reflections, their integrated intensities, and estimated errors. In the general case, these files reflect the measurements from single shots, each exposing different crystals with a unique pulse of X-rays. Merging refers to the procedure applied to unite all these observations into a single data set. During merging, a distinct multiplicative factor, which accounts for the variance in pulse intensity and crystal size, is applied to the observations from a single shot to bring all the observations onto a common scale. The intensities for individual reflections are then summed, and their errors are propagated in quadrature. The result of merging is an mtz file suited for further processing, e.g. molecular replacement.
Merging a set of integration files
$ cxi.merge
Note that the SQLite backend does not work on the Lustre file system. Use the FS backend instead?
Calculating the CC1/2 statistic
$ cxi.xmerge