XDSAPP3 - A graphical user interface for the convenient processing of diffraction data using XDS

XDSAPP3 is a further development of XDSAPP v2 (Sparta et al., 2016) and is a graphical user interface for the easy and convenient processing of diffraction data sets using XDS. It automates the data processing and generates graphical plots of various data set statistics provided by XDS and other programs. By incorporating additional software, further information on certain features of the dataset, such as radiation decay or the presence of pseudo-translational symmetry and/or twinning is provided. Intensity files suitable for CCP4, SHELX and CNS are automatically generated.

The programme can process data from all detectors that XDS itself supports, including Dectris Eiger and Eiger2 detectors.

Statistics tab: The statistics of the INTEGRATE step can be followed concurrently during the integration.

Software requirements to install XDSAPP3

• Mandatory programs
  * Qt5
  * PyQt5
  * Python 3.6 or newer
  * Matplotlib
  * XDS (Kabsch, 2010)
• Strongly recommended
  * CCP4 suite (especially POINTLESS (Evans, 2006),
  * SFCHECK (Vaguine et al., 1999), CAD, F2MTZ)
  * PHENIX.XTRIAGE (Adams et al., 2010)
• Recommended
  * xds-viewer
  or
  * albula
  * XDSSTAT
• Auxiliary
  * xds2sad
  * generate_adx
  
  For Dectris EIGER Detectors:
• preferred:
  * dectris-neggia
  or
  * durin-plugin
  * h5dump from HD5 tools must be installed
• also posible, but not recommended:
  * albula-api with dectris-neggia (Dectris, Linux only)
  with modified XDS_from_H5.py (original)
  * eiger2cfb  (least recommended)
  
  XDSAPP3 will use CCP4 and other programs for statistical checks and data conversion. If they are missing, those steps will be skipped and a warning will be issued.
  For licensing reasons, these programs cannot be included in the installation file for XDSAPP3.
  
  
  

XDSAPP3 has been tested on the following operating systems (list is not complete):

• RHEL 6 - 7
• CentOS 6
• KUbuntu 20
• openSUSE 15
• Mac OS X 10.13 - 11.2
• WSL2 with Ubuntu 20

>> Release Notes

>> Download request

>> Installation instructions

Free use for academic users.

References

• Kabsch W. (2010). Acta Cryst. D66, 125-132.
• Adams P. D., Afonine P. V., Bunkoczi G., Chen V. B., Davis I. W., Echols N., Headd J. J., Hung L.-W., Kapral G. J., Grosse-Kunstleve R. W., McCoy A. J., Moriarty N. W., Oeffner R., Read R. J., Richardson D. C., Richardson J. S., Terwilliger T. C. & Zwart P. H. (2010). Acta Cryst. D66, 213-221.
• Diederichs K. (2006). Acta Cryst. D62, 96-101.
• Evans P. R. (2006). Acta Cryst. D62, 72-82.
• Krug M., Weiss M. S., Mueller U., Heinemann U. (2012). J. Appl. Cryst. 45, 568-572.
  
• Sparta K., Krug M., Heinemann U., Mueller U., Weiss M. S. (2016). J. Appl. Cryst. 49, 1085-1092.
• Vaguine A. A., Richelle J. & Wodak S. J. (1999). Acta Cryst. D55, 191-205.