Identification of the Precursor Cluster in the Crystallization Solution of Proteinase K Protein by Molecular Dynamics Methods
Abstract
:1. Introduction
2. Materials and Methods
3. Results
3.1. Characterization of the Dimers’ Stability at 20 °C
3.2. The Stability of the Dimers at 20, 30, and 40 °C
4. Discussion
5. Conclusions
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Dimer | A | B | C | D | E | F |
---|---|---|---|---|---|---|
Average RMSF, nm | 0.28 | 0.37 | 0.24 | 0.36 | 0.15 | 0.48 |
T, °C | Monomer + Dimer A | Monomer + Dimer C | Monomer + Dimer E | |||
---|---|---|---|---|---|---|
χ2 | v, % | χ2 | v, % | χ2 | v, % | |
30 | 1.30 | 6.6 | 1.36 | 6.1 | 1.18 | 6.5 |
20 | 0.75 | 7.4 | 0.76 | 6.9 | 0.71 | 7.3 |
10 | 0.78 | 8.7 | 0.80 | 8.2 | 0.74 | 8.5 |
T, °C | SAXS Data | RMSF, nm | RMSD, nm | ||
---|---|---|---|---|---|
χ2 | Monomer, % | Dimer E, % | Dimer E | Dimer E | |
40 | — | — | — | 0.24 | 0.22 |
30 | 1.18 | 93.5 | 6.5 | 0.33 | 0.40 |
20 | 0.71 | 92.7 | 7.3 | 0.15 | 0.16 |
10 | 0.74 | 91.5 | 8.5 | — | — |
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Kordonskaya, Y.V.; Timofeev, V.I.; Marchenkova, M.A.; Konarev, P.V. Identification of the Precursor Cluster in the Crystallization Solution of Proteinase K Protein by Molecular Dynamics Methods. Crystals 2022, 12, 484. https://doi.org/10.3390/cryst12040484
Kordonskaya YV, Timofeev VI, Marchenkova MA, Konarev PV. Identification of the Precursor Cluster in the Crystallization Solution of Proteinase K Protein by Molecular Dynamics Methods. Crystals. 2022; 12(4):484. https://doi.org/10.3390/cryst12040484
Chicago/Turabian StyleKordonskaya, Yuliya V., Vladimir I. Timofeev, Margarita A. Marchenkova, and Petr V. Konarev. 2022. "Identification of the Precursor Cluster in the Crystallization Solution of Proteinase K Protein by Molecular Dynamics Methods" Crystals 12, no. 4: 484. https://doi.org/10.3390/cryst12040484
APA StyleKordonskaya, Y. V., Timofeev, V. I., Marchenkova, M. A., & Konarev, P. V. (2022). Identification of the Precursor Cluster in the Crystallization Solution of Proteinase K Protein by Molecular Dynamics Methods. Crystals, 12(4), 484. https://doi.org/10.3390/cryst12040484