[buster-discuss] New Global Phasing BUSTER release (20240123)

[BUSTER Developers]

Dear BUSTER users,

     We are pleased to announce a new release of our software containing
new features, improvements and fixes across several packages as well as some 
new utility programs. More detailed descriptions can be found in the Release 
Notes at 

  https://www.globalphasing.com/buster/ReleaseNotes/ReleaseNotes-BUSTER_snapshot_20240123.txt

of which a summary may be found below.

* A comprehensive comparison has been carried out between Grade2-generated
  restraints for amino acid side chains and the standard Engh & Huber (1999)
  ones - see https://gphl.gitlab.io/grade2_docs/comparison_to_eh99.html . To
  address situations where the tighter sigma values produced by Grade2 are a
  concern, a new command-line option "--eh99_sigma_correction" has been
  provided.

* The 2D diagrams in Grade2 have been improved and a bug has been fixed that
  related to the way planar restraints were assigned via MMFF94s force field
  analysis when an insufficient number of Mogul hits was found, leading to
  incorrect plane assignment, particularly for bonds between two aromatic
  rings.

* The handling of metals and other single-atom residues in MakeLINK has been
  improved, eliminating potentially confusing messages during the generation
  of TNT sequence files.

* Pipedream will now (by default) remove log-likelihood outliers as part of
  the series of BUSTER refinements performed, as is done by aB_autorefine.

* New tools have been added for which we encourage any feedback from users:
  - "fetch_PDB_gemmi" is intended to replace the "fetch_PDB" script,
    offering a more robust and faster use of Gemmi for the conversion of
    deposited PDB structures into model and reflection files;
  - two new command-line tools for computing R-values ("buster_rvalues") or
    maps ("buster_maponly") as fast as possible are now available and also
    support input of model and refleciton data in mmCIF format (instead of
    the traditional PDB and MTZ format).

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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 list:

       buster-develop at globalphasing.com

rather than to individual developers.


     With best wishes,

The Global Phasing developers