Automatic multiple data sets evaluation and SAD phasing using Auto-Rickshaw at the Australian Synchrotron — ASN Events
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  3. Automatic multiple data sets evaluation and SAD phasing using Auto-Rickshaw at the Australian Synchrotron

Automatic multiple data sets evaluation and SAD phasing using Auto-Rickshaw at the Australian Synchrotron (#433)

Santosh Panjikar 1
  1. Australian Synchrotron, Clayton, VIC, Australia

Due to size and sensitivity of crystals and stronger X-ray source, it is often not possible to collect complete data set and even if complete data set is collected from single crystal, the crystals suffer from radiation damage, which is detrimental for anomalous phasing. The advantage of combination of partial or complete data sets has been known and the combination of data sets has been used from single or multiple crystals in order to improve multiplicity and anomalous signal. The procedure requires time-consuming task to judge radiation damage and isomorphism for selection of useful data sets for combination.

A number of python libraries have been used to design Auto-Rickshaw user interface and back-end engine for analysis, which enables users to choose data set based on graphical plots from level of radiation damage and anomalous signal and/or quality of the data set, along with input parameters (i.e. number of molecules, number of heavy atoms per asymmetric unit) necessary to invoke Auto-Rickshaw for SAD phasing. The interface is generated on the fly for the beamline users. As soon the processed data sets are selected and input parameters are provided, user can invoke Auto-Rickshaw[1,2] job for combination of data sets on the local computer, resulting individual data set is then uploaded along with the input parameters at the remote Auto-Rickshaw server (installed on a cluster) for SAD phasing and link to the progress of each SAD phasing is provided.

The python based Auto-Rickshaw GUI utilizes various crystallographic program such as XDSSTAT[3], XSCALE[4], POINTLESS[5], AIMLESS[5] along with BLEND[5], which runs on the local beamline computer and evaluation of the dataset for SAD phasing using various crystallographic programs at the remote cluster (MASSIVE).

  1. Panjikar, S., Parthasarathy, V., Lamzin, V. S., Weiss, M. S. & Tucker, P. A. (2005). Auto-Rickshaw - An automated crystal structure determination platform as an efficient tool for the validation of an X-ray diffraction experiment. Acta Cryst. D61, 449-457.
  2. Panjikar, S., Parthasarathy, V., Lamzin, V.S., Weiss, M.S., Tucker, P.A. (2009) On the combination of molecular replacement and single-wavelength anomalous diffraction phasing for automated structure determination Acta Cryst. D65,1089-1097.
  3. Diederichs, K.: Some aspects of quantitative analysis and correction of radiation damage. Acta Cryst (2006) D62:96-101
  4. Kabsch, W. (2010a). XDS. Acta Cryst. D66, 125-132.
  5. Collaborative Computational Project, Number 4 (1994). Acta Cryst. D50, 760-763.