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  1. 2 Acta Physica Polonica A

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  1. 1 2012

  2. 1 2008

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  1. 2 Gilski M.

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Data Processing Programs for Analysis of Diffraction Images of Macromolecular Crystals Recorded using Synchrotron Radiation

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Gilski M.
Acta Physica Polonica A
|
2012
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vol. 121
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issue 4
871-875
EN
Besides the crystal preparation, the first and crucial step in the process of protein structure determination is proper processing of the collected diffraction images, as they provide the experimental observations used throughout the entire process of structure solution and refinement. In the last two decades several computer programs have been developed. Among the most used and popular are: HKL2000, MOSFLM, d*TREK and XDS package. To find out the advantages and disadvantages of the data processing programs, several very different data sets, including diffraction data from DNA/RNA and protein crystals were tested. It has been found that all the major programs for processing and analysis of diffraction data give excellent and comparable results with good quality, medium resolution data sets, but their treatment of very high resolution or imperfect data differs in terms of indexing, spot integration, scaling and the treatment of errors. If the diffraction data are of good quality and the problem is relatively straightforward, the automated approach to data processing may be most appropriate. On the other hand, if one is trying to squeeze out as much information from the experimental data as possible, then only expert manual processing can be successful, regardless of the data quality.
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Automation and Remote Synchrotron Data Collection

100%
Gilski M.
Acta Physica Polonica A
|
2008
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vol. 114
|
issue 2
331-338
EN
X-ray crystallography is the natural choice for macromolecular structure determination by virtue of its accuracy, speed, and potential for further speed gains, while synchrotron radiation is indispensable because of its intensity and tuneability. Good X-ray crystallographic diffraction patterns are essential and frequently this is achievable through using the few large synchrotrons located worldwide. Beamline time on these facilities have long queues, and increasing the efficiency of utilization of these facilities will help in expediting the structure determination process. Automation and remote data collection are therefore essential steps in ensuring that macromolecular structure determination becomes a very high throughput process.
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