Correlation between occupancy and B factor of water molecules in protein crystal structures
An empirical relationship between occupancy and the atomic displacement parameter of water molecules in protein crystal structures has been found by comparing a set of well refined sperm whale myoglobin crystal structures. The relationship agrees with a series of independent structural features whos...
| Published in: | Protein Engineering, Design and Selection |
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| Main Author: | |
| Format: | Text |
| Language: | English |
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Oxford University Press
1999
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| Subjects: | |
| Online Access: | http://peds.oxfordjournals.org/cgi/content/short/12/12/1021 https://doi.org/10.1093/protein/12.12.1021 |
| Summary: | An empirical relationship between occupancy and the atomic displacement parameter of water molecules in protein crystal structures has been found by comparing a set of well refined sperm whale myoglobin crystal structures. The relationship agrees with a series of independent structural features whose impact on water occupancy can easily be predicted as well as with other known data and is independent of the protein fold. The estimation of the water occupancy in protein crystal structures may help in understanding the physico-chemical properties of the protein–solvent interface and can allow the monitoring of the accuracy of the protein crystal structure refinement. |
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