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:

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. Otherwise

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.