Dear CCP4 users,
We are pleased to announce new stable releases of all our software
packages: SHARP/autoSHARP (for experimental phasing), autoPROC (for
automated processing and analysis of diffraction data) and BUSTER (for
maximum-likelihood structure refinement, with added functionalities
for handling target-ligand complexes). They are fully compatible with
the latest CCP4 release, and are available free of charge to academic
users.
For licence requests, installation instructions, documentation and
download information, please connect to our Web server at
http://www.globalphasing.com/sharp
http://www.globalphasing.com/autoproc
http://www.globalphasing.com/buster
We have simplified our licensing scheme so that it is sufficient to
have a single licence key in order to run on multiple machines.
In addition to the BUSTER refinement program itself, the BUSTER
package also includes
* buster-report, which generates a graphical analysis, in both html
and pdf formats, of the outcome of a BUSTER refinement;
* Grade, a small-molecule (ligand) restraint dictionary generator;
* Rhofit, our automated ligand fitter; and
* Pipedream, which links autoPROC, BUSTER and Rhofit to provide an
automated fragment/ligand screening pipeline.
These new stable releases contain multiple new features, performance
enhancements and improvements.
Amongst the highlights are:
SHARP/autoSHARP:
* Support for the latest versions of CCP4, SHELX and ARP/wARP.
* Command-line interface to autoSHARP (in addition to the existing
CCP4i task and to the httpd-based interface for SHARP/autoSHARP).
This simplifies automation and inclusion into pipelines.
* Log-likelihood gradient ("residual") maps can now be read directly
into Coot via their MTZ files (i.e. as amplitudes and phases).
* Improved decision-making regarding automatic building with BUCCANEER
and/or ARP/wARP.
autoPROC:
* Addition of an image viewer (gpx2) and prediction generator
(simcal_predict) to provide a capability to simultaneously view
images, spots, and predictions of spot positions and shapes based on
various indexing solutions;
* Addition of support for new detector types (e.g. Pilatus and Eiger),
for more beamlines and lab-source setups, and for reading Eiger hdf5
files.
* Support for new scaling paths, including a pure-AIMLESS path and an
XSCALE path.
* Generation of a summary HTML page presenting the processing results,
including both statistical and graphical information to inform the
user on the outcome of processing.
* Analysis of "early-minus-late" trends in the data and, whenever
possible, production of difference coefficients to help visualise
the effects of radiation damage.
* Capability to write an ISPyB-compatible XML file for incorporation
into a synchrotron workflow.
BUSTER:
* Improvements in buster-report, which now reports its analysis of
ligand geometry both in html and pdf output.
* Improved handling of glycoprotein and polysaccharide linkages in
BUSTER.
* Major reworking of geometry checks, including the initial sanity
check and disulfide bonds.
* Improvements in the speed of execution of BUSTER for very large
structures such as ribosomes.
* Added facility to calculate F(early) - F(late) difference Fourier
maps and anomalous difference Fourier maps, when applicable.
* Support for multiple input models in Pipedream to accommodate
conformational changes induced by ligand binding, with automatic
selection of the model that best matches the input data.
* Support for ligand database (e.g. corporate) identifiers in Grade
and buster-report.
For a full list of changes and updates, please see the Release Notes
for the individual packages via the corresponding News pages at
http://www.globalphasing.com/sharp/news.html
http://www.globalphasing.com/autoproc/news.html
http://www.globalphasing.com/buster/news.html
With best wishes - the Global Phasing Developers:
Claus Flensburg, Peter Keller, Wlodek Paciorek, Andrew Sharff,
Clemens Vonrhein and Gerard Bricogne
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