From CCP4 wiki
Revision as of 10:13, 28 February 2010 by Grunet (talk | contribs) (fixed typos in math formulae)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigationJump to search

The resolution of a reflection [math]\displaystyle{ (hkl) }[/math] is defined as the inverse of the reciprocal lattice vector, i.e. [math]\displaystyle{ \frac{1}{r^2} = \mathbf{d}^{*} \cdot \mathbf{d}^{*} }[/math] with [math]\displaystyle{ \mathbf{d}^{*} = h \mathbf{a}^{*} + k \mathbf{b}^{*} + l \mathbf{c}^{*} }[/math].

The formula to calculate the resolution from the unit cell dimensions [math]\displaystyle{ a, b, c, \alpha, \beta, \gamma }[/math] looks a little appaling:

[math]\displaystyle{ \frac{1}{r^2} \frac{1}{\sin^2\beta - \sin^2\alpha} \left( \frac{l}{c} - \frac{k\cos \alpha}{b} - \frac{h\cos \beta}{a}\right)^2 + \left( \frac{ak-bh\cos\gamma}{ab\sin\gamma}\right)^2 + \frac{h^2}{a^2} }[/math].

When the spacegroup is orthorombic, however, this formula simplifies to [math]\displaystyle{ \frac{1}{r^2} = \frac{h^2}{a^2} + \frac{k^2}{b^2} + \frac{l^2}{c^2} }[/math].