Abstract—Catalytic residue investigation is important for biologists to study protein functions. In previous studies, many researchers have successfully applied features, which were from sequence- and structure-based, to predict the position of catalytic residues in proteins. A highly correlation between atomic fluctuations and the catalytic positions have ever been observed. In this study, we were trying to investigate if this information was hidden in the X-ray diffraction data. The results from our test indicated the possibility to catch-up the catalytic residues in the protein structure refinement process.
Keywords—TLS refinement, Catalytic site prediction, B-factor.
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