Data Reduction for Macromolecules

Data reduction with CrysalisPro

1. Play the frames to get a sense of the diffraction quality.

2. Inspect results (3rd button from top)

• • Bottom of page, check:

    • Completeness (100 % to 0.84 angstroms)

    • Redundancy 

    • F2/Sig F2 (signal/noise) - higher is better

    • Rint - rule of thumb: < 10%

  • Red graphs

    • Examine parameters looking for frames to discard, which can be done in refinalize step

3. Refinalize step

• • Space Group determination

  • Exclude frames

    • Outlier rejection

      • Try first without. 

      • If centrosymmetric space group -> Friedel mates equiv

    • Limits ec

      • Exclude bad runs determined above.  Run number starts at zero. (I.e. 41 runs go 0-40)

4. Mtz output by CrysalisPro is unmerged -> take output into Scala for final data reduction.