Crystallography

Crystallographic Theory

Crystallography Software

For Specific Tasks

Automated Pipelines for Structure Solution

Web services

Software Packages

(large packages first)

Tricks and Tips

Teaching crystallography

Understanding and extending the properties and limitations of crystallographic computations

Why is the final R-factor about 20% for macromolecules, but as low as 5% for small molecules?

  1. Burling et al. 1996
  2. DePriso et al. (2004) Structure 12, 831-838

Molecular dynamics and X-ray

  1. A comparison between molecular dynamics and X-ray results for dissociated CO in myoglobin. Vitkup D, Petsko GA, Karplus M. Nature Structural Biology 4, 202 - 208 (1997) [2]

Crystallography versus NMR

A couple of papers analysing and comparing NMR and X-ray methods/structures:

  1. Science (1992), vol. 257, p. 961
  2. X-ray Crystallography and NMR: Complementary Views of Structure and Dynamics, Nature Structural Biology 4, 862-865 (1997). Preprint available from Axel Brunger's "publications" website.
  3. Traditional Biomolecular Structure Determination by NMR Spectroscopy Allows for Major Errors. S.B. Nabuurs, C.A.E.M. Spronk, G.W. Vuister, G. Vriend. PLoS Comput Biol 2(2): e9. http://dx.doi.org/10.1371/journal.pcbi.0020009