Joint Research Group Macromolecular Crystallography
XDSAPP - A graphical user interface for the convenient processing of diffraction data using XDS
XDSAPP (Sparta et al., 2016) 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.
XDSAPP is developed in collaboration with Udo Heinemann's group Macromolecular Structure and Interaction of the Max-Delbrück-Center for Molecular Medicine, within the framework of the Joint Berlin MX Laboratory.
Statistics tab: The statistics of the INTEGRATE step can be followed concurrently during the integration.
Software requirements to install XDSAPP
Remark: In case your operating system does not support the deprecated Qt4 and PyQt4 anymore, we
have a development version of XDSAPP3, which uses PyQt5, python3 and matplotlib3 instead. If you would like to try the development version, please send us an e-mail.
Disclaimer: we take no responsibility for the correct functioning of the
development version. We expect that you will report all installation problems,
bugs and running errors to us.
XDSAPP has been tested on the following operating systems:
- Scientific Linux 6.3
- Ubuntu 16.04 - 12.04
- openSUSE 13.1
- Mac OS X 10.11 - 10.9
Mandatory packages:
- Qt4
- Python 2.6 or higher
- PyQt4
- Qwt5
- XDS (Kabsch, 2010)
We strongly recommend to install the following programs:
- XDSSTAT (Diederichs, 2006)
- CCP4 suite (especially POINTLESS (Evans, 2006), SFCHECK (Vaguine et al., 1999), CAD, F2MTZ)
- PHENIX.XTRIAGE (Adams et al., 2010)
XDSAPP will use these programs for statistical checks and data conversion. If they are missing, those steps will be skipped and a warning will be issued. Additionally an installation of xds-viewer is needed to use all the features of XDSAPP.
For licensing reasons, these programs cannot be included in the installation file for XDSAPP.
>> Release Notes
>> Download
>> 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.