[buster-discuss] New release of the Global Phasing software with numerous new features, improvements and fixes in BUSTER and Grade2

[BUSTER Developers]

Dear BUSTER users,

We are pleased to announce a new release of our software that includes
numerous new features, improvements and fixes in BUSTER and Grade2. The
highlights below are only a small subset of items from the Release
Notes, that should be consulted for full details at

  https://www.globalphasing.com/buster/ReleaseNotes/ReleaseNotes-BUSTER_snapshot_20221121.txt

#### Highlights of improvements to BUSTER.

In order to make it as easy as possible for users to deposit complete mmCIF
files into the wwPDB, the aB_deposition_combine tool has been extended to
work not only for data processed by autoPROC/STARANISO and subsequently used
in refinement with BUSTER, but also when the refinement step was carried out
with REFMAC or phenix.refine. In the REFMAC case the correct association
between refinement result and data procesing output involves a rescaling of
the REFMAC output to undo the automatic application of anisotropic scale
factors to the input Fobs.

The correct coefficients for computing an anomalous Fourier map will now be
written into the BUSTER output file (refine.mtz) as F_ano/PHI_ano columns in
order for displaying such maps in Coot.

The automatic refinement tool aB_autorefine (running through a series of
BUSTER jobs with a succession of standardised parametrisation steps) has
seen several changes to reduce the number of BUSTER/refine jobs started (and
potentially speed up execution) and to improve the water update procedure
when the input model already contains waters.


#### Highlights of improvements to Grade2.

Grade2 has seen multiple improvements and new features: setting of the
_chem_comp.group item to facilitate the use of Grade2 CIF restraint
dictionaries in Coot; a new option (--lookup ID) to look up a molecule in a
corporate (or public) database for restraints generation; better control in
defining the systematic ligand name; and additional features to handle atom
naming for "non-standard" amino-acids. 

Fixes involve charged SMILES strings, SD files from MOE and the generation
of 2D SVG illustrations.

  Since Grade was released 12 years ago in October 2010, we have switched
  our development efforts towards a clean rewrite with advanced capabilities
  and functionality in the form of Grade2 (released in July 2021). As a
  result, this release will be the final one for which Grade will remain
  supported, and we would urge users to make use of this opportunity to move
  over to using Grade2.


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Please remember that these highlights are only a condensed summary of the
much more extensive information given in the Release Notes referred to at
the beginning of this announcement, that you are urged to consult in full.
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As always, we kindly ask that support requests and feedback be sent to our
developers' mailing lists:

       buster-develop at globalphasing.com

rather than to individual developers.


     With best wishes,

The Global Phasing developers