Simple XDS_PAR

Introduction

This job template has been built with the XDS environment and runs xds_par on a selected dataset. The user must define a path to an XDS.INP file that has been uploaded to either a project or experiment folder.

Quick Start

To run this job, you need to provide two input parameters, which are both path variables: (1) The path to the dataset to be analyzed (file not folder), (2) The path to the pre-generated XDS.INP file to be used. Both of these parameters are defined using the file browser within the job launcher:

In the above example, an XDS.INP file has been uploaded to the work directory of the experiment. The job template ensures that the chosen path gets inserted into the XDS.INP file before running xds_par. It also ensures that, in case the input data is of hdf5 format, the correct path gets set to the dectris-neggia.so plugin. 

Output

A successfully completed job generates the following output files:

• At the top level of the output folder, the following plots and files are defined: 
  • CC_HALF_vs_Resolution.png: A plot of CC1/2 as a function of the resolution limit.
  • COMPLETENESS_vs_Resolution.png: A plot of the completeness as a function of the resolution limit.
  • I_SIGMA_vs_Resolution.png: A plot of the Mean I/σ(I) as a function of the resolution limit.
  • R-MEAS_vs_Resolution.png: Redundancy-independent R-factor (%) as a function of the resolution limit.
  • correct_summary.txt: Crystallographic statistics extracted from the CORRECT.LP
  • refined_unit_cell.txt: The refined unit cell
• Within the subdirectory xds_output, the typical XDS output files can be found:
  • ABS.cbf
  • COLSPOT.LP
  • CORRECT.LP
  • DEFPIX.LP
  • GXPARM.XDS
  • IDXREF.LP
  • INIT.LP
  • INTEGRATE.HKL
  • INTEGRATE.LP
  • SHOW_BKG.cbf
  • SPOT.XDS
  • XDS.INP
  • XDS_ASCII.HKL
  • XPARM.XDS
  • XYCORR.LP

Versions

• Version 0: Initial version created with version 1 of the XDS environment.