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Crystallography: Difference between revisions
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→Crystallography versus NMR
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* [[Test data sets]] | * [[Test data sets]] | ||
== Crystallography versus NMR == | == 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? === | |||
# Burling et al. 1996 | |||
# DePriso et al. (2004) Structure 12, 831-838 | |||
=== Molecular dynamics and X-ray === | |||
# 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) [http://dx.doi.org/10.1038/nsb0397-202] | |||
=== Crystallography versus NMR === | |||
A couple of papers analysing and comparing NMR and X-ray methods/structures: | A couple of papers analysing and comparing NMR and X-ray methods/structures: | ||
# Science (1992), vol. 257, p. 961 | # Science (1992), vol. 257, p. 961 | ||
# X-ray Crystallography and NMR: Complementary Views of Structure and Dynamics, Nature Structural Biology 4, 862-865 (1997). Preprint [http://atbweb.stanford.edu/scripts/papers.php?sendfile=162 available] from Axel Brunger's "publications" website. | # X-ray Crystallography and NMR: Complementary Views of Structure and Dynamics, Nature Structural Biology 4, 862-865 (1997). Preprint [http://atbweb.stanford.edu/scripts/papers.php?sendfile=162 available] from Axel Brunger's "publications" website. | ||
# 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. | # 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 | ||