Dear all,
We are pleased to announce coordinated upgrades to STARANISO for
analysis of anisotropy in diffraction data [1] and to autoPROC for
data processing and analysis [2].
The consistency between the two programs has been increased, so
has the uniformity of output. The final statistics have been gathered
in one place, in the form of both a detailed MRFANA-style table with
numerous resolution bins and an abbreviated AIMLESS-style table with
only "Overall", "InnerShell" and "OuterShell" figures.
Following its initial use in STARANISO, the binning in spherical
shells is no longer predefined in terms of shells of equal volume, but
is defined dynamically to produce equal numbers of "observations"
(i.e. of reflections after application of the anisotropic resolution
cut-off). This avoids accidentally producing outer-shell statistics
that are so noisy (because that shell is too sparsely populated) as to
be uninformative.
A clear distinction is made, wherever applicable, between two
types of final statistics:
* those associated to a conventional treatment, i.e. a cut-off
based on a spherical average value of I/sig(I) or CC1/2,
retaining all "measurements" up to that resolution cut-off;
* those produced after the anisotropy analysis in STARANISO, with
an indication of different resolution limits in different
directions, and statistics calculated over "observations", i.e.
only over measurements within the anisotropic cut-off surface,
or in other words, over significant measurements only.
This leads, in particular, to two distinct values for completeness:
spherical, and ellipsoidal.
We are putting the last touch to the production of a complete
section of Table 1 (for deposition or publication) containing these
anisotropic data statistics.
This last version of autoPROC supports the latest XDS (Version
June 1, 2017, BUILT=20170615) and also creates an XML report for data
after anisotropy analysis with STARANISO. This file might not be
completely ISPyB compatible but is intended as a starting point for
discussions regarding the handling and representation of anisotropy in
diffraction data and in processing results derived from them.
Further details are also available from the release notes at [3].
For any questions please contact us at
staraniso at globalphasing dot org regarding STARANISO
proc-develop at globalphasing dot com regarding autoPROC
With best wishes,
The Global Phasing Developers.
[1] http://staraniso.globalphasing.org/
[2] http://www.globalphasing.com/autoproc/
[3] http://www.globalphasing.com/autoproc/news.html
