Crystallographic software

Crystallographic software comes in two categories, free software, and commercial software. In most cases, these software packages exist quite comfortably side by side and are often compatible with each other. There are advantages to each type of software, but as a member of the academic community and operating on a limited budget, my personal experience with commercial software is quite limited. 

Below we briefly describe the crystallographic software pipelines using AutoRickshaw as an example, with its flexibility and the ability to decide on the path to be taken dependent on the outcome of a previous step. On one hand, AutoRickshaw has features and general steps, which are also shared by many other pipelines. On the other hand, AutoRickshaw is perhaps the first software pipeline which aims not at the delivery of a fully built, refined, and validated model but rather at fast evaluation of the quality of the X-ray data in terms of interpretability of the obtained electron density map. 

McRee, D. E. (1992). A visual protein crystallographic software system for Xll/XView. J. Mol. Graphics 10, 44-46. 

Quanta s crystallographic software enables scientists other than crystallogra-phers to access protein structure answers easily and, therefore early in the drug discovery process. 

The website of the International Union of Crystallographers has much useful information about diffraction and crystallography and related materials. The home page is http //www.iucr.org/. The Commission on Electron Diffraction under the link of Commissions has a list of techniques, websites, groups and books related to electron diffraction. Crystallographic software and programs are listed under the link of Sincris . 

The crystal structure was solved using a non-standard setting, since most of the modem crystallographic software enables minor deviations from the standard, and the results were published as they were obtained, without converting to a conventional orientation. It is worth noting that many, but not all technical journals allow certain deviations fi om crystallographic standards. 

The most comprehensive collections of various crystallographic software products are found at the International Union of Crystallography Web site at http //www.iucr.org and at the Collaborative Computational Project No. 14 for Single Crystal and Powder Diffraction Web site at http //www.ccpl4.ac.uk. 

Conduct ab initio indexing of the powder diffraetion pattern manually, i.e. using a spreadsheet rather than any kind of crystallographic software. Compute the and M20 figures of merit and discuss both the probability of the determined unit cell and the accuracy of the observed Bragg angles. 

A first port of call for checking out available crystallographic software. Links to and mirrors of single crystal and powder crystallographic software. Includes tutorials for some of the software and lists of available software Free CD ROM containing various Internet available single crystal and powder diffraction software and resources. Mainly intended for academics and students in the developing world... 

A free on line newsletter for those who are (or wish to) develop crystallographic software, as well as those who like to see what is under the hood of existing crystallographic software... 

A number of other software packages are available that are more suited to molecular modelling, all of which can be compared by searching for crystallographic software using the internet. 

X-ray diffraction software Crystallographic software interfacing and development for structural genomics University ofYork ... 

If it can not be avoided, disorder may be reduced or its effects ameliorated by low-temperature data collection, which is almost always to be recommended. Modern crystallographic software provides many effective and powerful methods for modeling disorder, even in quite complex manifestations, and the judicious application of refinement techniques such as sensible geometrical constraints and restraints, and an appropriate treatment of atomic displacement parameters, can often salvage what would otherwise be a structural mess. 

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