Good crystallography

  • Famous crystallographers

    The chapter concludes by summarizing a few benefits of crystallography.
    It offers better diffraction, reduction of radiation damage to the crystal, reduction of X-ray scattering from water, possibility of safe storage, transport, and reuse of crystals..

  • Good Values for Free R
    As a rule of thumb, for models with resolution of 2.0 \xc5 or better (\xc5 values \x26lt;2.0), free R should not exceed (resolution/10) by more than 0.05; that is, if the resolution is 2.0 \xc5, free R should not significantly exceed 0.25.
  • The R-value measures how well the simulated diffraction pattern matches the experimentally-observed diffraction pattern.
    A totally random set of atoms will give an R-value of about 0.63, whereas a perfect fit would have a value of 0.
    Typical values are about 0.20.
Nov 23, 2007The higher the resolution, that is, the smaller the d spacing, the better, because there are more independent reflections available to define  How to assess the quality of Structure quality – R Interpretation (and over

How does X-ray crystallography work?

Scaling

The program scales and merges together the reflections of all the collected images (identified by the indices hkl )

The goal of X-ray crystallography is to obtain the distribution of the electron density which is related to the atomic positions in the unit cell, starting from the diffraction data


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