Use case "Characterisation taking into account radiation damage"

Summary

This is one of the proposed use cases that must be implemented and running in a proptotype till June 2008. This use case ressembles the standard "Collect and characterise" function available in DNA 1.X but extends it:

1. The indexing should be made by one (user choice) or several programs
2. Radiation damage should be taken into account

It should also be more flexible:

• A variable number of diffraction images can be used in the characterisation

This use case does not deal with multi-position or multi-crystal data collections.

Importance	Very important
Priority	High priority
Use Frequency	Frequently used
Direct Actors	User or kernel (executed from another use case)
Pre-requirements	Kernel running

Input

Required

One or several reference diffraction images :

• Same beamline (i.e. same detector)
• Single wavelength
• Same distance
• Single crystal
• Rotated around a single axis

Common data collection parameters:

• Beam position
• Wavelength
• Sample to detector distance
• Two-theta angle
• Image type

A list of images:

• Data collection parameters for each image:
  • Path to image directory
  • Image file name
  • Phi start
  • Oscillation width
  • Exposure time
  • Absorbers

Strategy parameter:

• Anomalous flag

Optional

• Beamline parameters:
  • Beam size
  • Flux
  • Radiation damage characterisation parameters
• Sample / crystal parameters :
  • Size
  • Number of residues (see discussion page)
  • Crystal susceptibility to radiation damage
• Index / strategy override parameters:
  • Symmetry
  • Multiplicity
  • Completeness
• Choice of indexing program(s): (MOSFLM, XDS or Labelit)
• Success criteria parameters

Output

Required

• A data collection strategy containing one or several sub-wedges and as well the initial wedges necessary for Labelit / cell post refinement
• Output parameters for e.g. a data base

Main Success Scenario

1. Successful execution of Use case "Pre-screening of diffraction images"
2. Successful execution of Use case "Indexing with one or more programs (MOSFLM, XDS and Labelit)"
3. Successful execution of Use case "Integration with MOSFLM, produce input files for BEST"
4. Successful execution of Use case "Strategy calculation using RADDOSE and BEST"