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Discarded data may hold the key to a sharper view of molecules
Date:5/25/2012

ow these data are used in modeling, the scientists said. It shows how data from "noisy" parts of the measurement can still provide information, and allows scientists to see directly where the model is limited by noise in the data and where the model is a better estimate of molecular structure than experimental data.

"The question is, 'Where do we cut it off?'" said Karplus. By adding data at incremental steps and showing how the model improved, Karplus and Diederichs showed that scientists had been cutting off their analyses too soon and discarding data that could sharpen their view of molecular structure.

"The big impact on the field will be that every structure determined from here on out will be a little more accurate because people won't throw away data that are okay," Karplus said. "If you have a crummy image of the protein, it will get a little sharper. If you have a good image of the protein, it will also get a little sharper."

While the method will be an important step for X-ray crystallographers, the scientists said that other physical sciences may also find ways to benefit from this type of data quality analysis. They noted that one branch of science has been using this type of statistical analysis for many years. The field of psychometrics the analysis of data from psychological tests has used a similar technique called the "Spearman-Brown prophecy formula" to determine the minimum length of such tests.

"Now that we know that very noisy data are useful, this will presumably enable still further improvements as it stimulates new software development to do a better job of handling such weak data," said Karplus.


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Contact: Andrew Karplus
andy.karplus@oregonstate.edu
541-737-3200
Oregon State University
Source:Eurekalert

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