Crystallography: Difference between revisions
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* [[Crystallography courses on the web]] | * [[Crystallography courses on the web]] | ||
* [[Test data sets]] | * [[Test data sets]] | ||
== Crystallography versus NMR == | |||
A couple of papers analysing and comparing NMR and X-ray methods/structures: | |||
# 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. | |||
# 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 | |||
] | |||
Revision as of 17:16, 15 November 2008
Crystallographic Theory
Crystallography Software
For Specific Tasks
- Data reduction
- Molecular replacement (MR)
- Substructure determination
- Experimental phasing (SIR/MIR and SAD/MAD)
- Electron density modification
- Automated Model building
- Interactive Model building
- Refinement
- Model validation
- Model Evaluation
Automated Pipelines for Structure Solution
Web services
- ARP/wARP web services (model building)
- Auto-Rickshaw (Structure determination) - see example at xds:1RQW
- Bias removal server
- York suite (Balbes, Modsearch, Zanuda)
- Diffraction Anisotropy Server
Software Packages
(large packages first)
- CCP4
- CNS
- PHENIX
- SHELX C/D/E and SHELXL (homepage at [1], overview paper)
- moleman, lsqman, ... from Uppsala Software Factory
- XDS homepage and XDSwiki
- HKL homepage
- COOT
- PyMol wiki
- O
- ARP/wARP
- SHARP homepage
- Solve/Resolve
- ...
Tricks and Tips
- Solving a structure
- Model building and refinement
- Model Evaluation and Interpretation
- Finding symmetry elements in P1
Teaching crystallography
Crystallography versus NMR
A couple of papers analysing and comparing NMR and X-ray methods/structures:
- 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 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. [http://dx.doi.org/10.1371/journal.pcbi.0020009
]