Análise Quantitativa do Solvente em Cristais
Palavras-chave:
Cristalografia de proteínas. Estrutura cristalina. Conteúdo de solvente.
Resumo
Um importante passo na determinação de estrutura cristalina de proteínas é a estimativa do conteúdo de solvente cristalino. O cálculo do conteúdo de solvente cristalino é normalmente baseado na estimativa do Volume de Matthews (VM). A estimativa do VM nem sempre conduz a uma única escolha para o número de moléculas de proteínas na cela unitária, em especial quando esse número é elevado. Neste trabalho apresentamos uma avaliação teórica – baseado no teorema de Parseval para a transformada de Fourier e a distribuição estatística de Wilson – da relação entre a soma de todas as intensidades experimentais difratadas e o número de átomos ordenados encontrados na cela unitária.
Referências
1. Drenth, J. Principles of Protein X ray Crystallography. 2nd ed., Springer, New York. 1999.
2. Giacovazzo, C.; Monaco, H.L.; Viterbo, D.; Scordari, F.; Gilli, G.; Zanotti, G. & Catti, M. Fundamentals of Crystallography. 2nd ed., IUCr e Oxford Science Publication, New York. 2002.
3. Blundell, T.L. Structure ¬based drug design. Nature 384, Supplement. 1996. 23.
4. McPherson, A. Introduction to Macromolecular Crystallography. John Wiley, New Jersey. 2003.
5. Carter, C. W. & Sweet, R. M. Methods in Enzymology, Vol. 276. Macromolecular Crystallography Part A. ed. Academic Press, San Diego, 326. 1997.
6. Carter, C.W. & Xiang, S. Phase Improvement Using Conditional Probability Methods: Maximum Entropy
Solvent Flattening and Phase Permutation. In Methods in Enzymology, Vol. 277. Macromolecular Crystallography Part B. C.W. Carter & R.M. Sweet ed. Academic Press, San Diego, 79. 1997.
7. Matthews, B. W. Solvent Content of Protein Crystals. J. Mol. Biol. 1968. 33, 491.
8. Kantardjieff, K. A. & Rupp, B. Matthews coeffi cient probabilities: improved estimates for unit cell contents of proteins, DNA, and protein-nucleic acid complex crystals. Protein Science. 2003. 12, 1865.
9. Berman, H. M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T. N.; Weissig, H.; Shindyalov, I. N. & Bourne, P. E. The Protein Data Bank. Nucleic Acids Research. 2000. 28 pp. 235.
10. Andersson, K. M. & Hovmöller, S. The protein content in crystals and packing coeffi cients in different space groups. Acta Cryst. 1999. D56, 789.
11. Giacovazzo, C. The Diffraction of X-ray by Crystals. In: Fundamentals of Crystallography, 2nd ed. Editado por Giacovazzo, C. IUCr e Oxford Science Publication, New York. 2002.
12. Quillin, M. & Matthews, B. W. Accurate calculation of the density of proteins. Acta Cryst. 2000. D56, 791.
13. Napolitano, H. B.; Trapani, S.; Fischer, H.; Craievich, A. F. & Oliva, G. Is it possible to determine the solvent content of the protein crystals from diffraction intensities analysis? In: Livro de Resumos da XVI SBCr. Editado por Napolitano, H. B. & Mascarenhas, Y. P. SBCr, São Carlos, 17. 2003.
14. Stout, G. & Jensen, L. H. X-ray Structure Determination – a practical guide, 2nd ed. The Macmillan Company. London. 1989.
15. Cullity, B. D. Elements of X-ray Diffraction, nd ed. Addison-Wesley Publishing Company, Inc. Massachusetts. 1978.
16. Schwarzenbach, D. Crystallography. John Wiley e Sons. Chichester. 1996.
17. Ladd, M. F. C. & Palmer, R. A. Structure Determination by X-Ray Crystallography, 2nd Ed. Kluwer Academic Pub, London. 1994.
18. Brigham, E. O. The Fast Fourier Transform. Englewood Cliff, New Jersey. 1974.
19. Wilson, A. J. C. The probability distributions of X ray intensities. Acta Crystallogr. 1950. 3, 397.
20. Castellano, E. E. & Main, P. On the classical interpretation of thermal probability ellipsoids and the Debye-Waller factor. Acta Cryst. 1985. A41, 156.
21. Napolitano, H. B. Determinação por Difração de Raios-X das Estruturas Cristalinas de Enaminonas e N-Benzoil-Guanidina com Potencial Atividade Anticonvulsivante. Dissertação de mestrado. Instituto de Física, UFG. 2001.
22. Viterbo, D. Solution and Refi nement of Crystal Structure. In: Fundamentals of Crystallography, 2nd ed. Editado por Giacovazzo, C. IUCr e Oxford Science Publication, New York. 2002.
23. CCP4. The CCP4 Suite: Programs for Protein Crystallography. Acta Cryst. 1994. D50, 760.
24. Fischer, H.; Napolitano, H. B.; Oliva, G. & Craievich, A. F. Protein molecular weight determination on an arbitrary scale by SAXS. Journal of Applied Crystallography. Artigo em preparação. 2004.
25. Napolitano, H. B.; Oliva, G.; Fischer, H.; Craievich, A. F. Molecular weight determination on an arbitrary scale by SAXS. In: ACA 2003 Annual Meeting: program and abstract book. SBCr, Covington. 2003.
26. Branden, C. & Tooze, J. Introduction to Protein Structure. Garland Publishing, New York. 1991.
2. Giacovazzo, C.; Monaco, H.L.; Viterbo, D.; Scordari, F.; Gilli, G.; Zanotti, G. & Catti, M. Fundamentals of Crystallography. 2nd ed., IUCr e Oxford Science Publication, New York. 2002.
3. Blundell, T.L. Structure ¬based drug design. Nature 384, Supplement. 1996. 23.
4. McPherson, A. Introduction to Macromolecular Crystallography. John Wiley, New Jersey. 2003.
5. Carter, C. W. & Sweet, R. M. Methods in Enzymology, Vol. 276. Macromolecular Crystallography Part A. ed. Academic Press, San Diego, 326. 1997.
6. Carter, C.W. & Xiang, S. Phase Improvement Using Conditional Probability Methods: Maximum Entropy
Solvent Flattening and Phase Permutation. In Methods in Enzymology, Vol. 277. Macromolecular Crystallography Part B. C.W. Carter & R.M. Sweet ed. Academic Press, San Diego, 79. 1997.
7. Matthews, B. W. Solvent Content of Protein Crystals. J. Mol. Biol. 1968. 33, 491.
8. Kantardjieff, K. A. & Rupp, B. Matthews coeffi cient probabilities: improved estimates for unit cell contents of proteins, DNA, and protein-nucleic acid complex crystals. Protein Science. 2003. 12, 1865.
9. Berman, H. M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T. N.; Weissig, H.; Shindyalov, I. N. & Bourne, P. E. The Protein Data Bank. Nucleic Acids Research. 2000. 28 pp. 235.
10. Andersson, K. M. & Hovmöller, S. The protein content in crystals and packing coeffi cients in different space groups. Acta Cryst. 1999. D56, 789.
11. Giacovazzo, C. The Diffraction of X-ray by Crystals. In: Fundamentals of Crystallography, 2nd ed. Editado por Giacovazzo, C. IUCr e Oxford Science Publication, New York. 2002.
12. Quillin, M. & Matthews, B. W. Accurate calculation of the density of proteins. Acta Cryst. 2000. D56, 791.
13. Napolitano, H. B.; Trapani, S.; Fischer, H.; Craievich, A. F. & Oliva, G. Is it possible to determine the solvent content of the protein crystals from diffraction intensities analysis? In: Livro de Resumos da XVI SBCr. Editado por Napolitano, H. B. & Mascarenhas, Y. P. SBCr, São Carlos, 17. 2003.
14. Stout, G. & Jensen, L. H. X-ray Structure Determination – a practical guide, 2nd ed. The Macmillan Company. London. 1989.
15. Cullity, B. D. Elements of X-ray Diffraction, nd ed. Addison-Wesley Publishing Company, Inc. Massachusetts. 1978.
16. Schwarzenbach, D. Crystallography. John Wiley e Sons. Chichester. 1996.
17. Ladd, M. F. C. & Palmer, R. A. Structure Determination by X-Ray Crystallography, 2nd Ed. Kluwer Academic Pub, London. 1994.
18. Brigham, E. O. The Fast Fourier Transform. Englewood Cliff, New Jersey. 1974.
19. Wilson, A. J. C. The probability distributions of X ray intensities. Acta Crystallogr. 1950. 3, 397.
20. Castellano, E. E. & Main, P. On the classical interpretation of thermal probability ellipsoids and the Debye-Waller factor. Acta Cryst. 1985. A41, 156.
21. Napolitano, H. B. Determinação por Difração de Raios-X das Estruturas Cristalinas de Enaminonas e N-Benzoil-Guanidina com Potencial Atividade Anticonvulsivante. Dissertação de mestrado. Instituto de Física, UFG. 2001.
22. Viterbo, D. Solution and Refi nement of Crystal Structure. In: Fundamentals of Crystallography, 2nd ed. Editado por Giacovazzo, C. IUCr e Oxford Science Publication, New York. 2002.
23. CCP4. The CCP4 Suite: Programs for Protein Crystallography. Acta Cryst. 1994. D50, 760.
24. Fischer, H.; Napolitano, H. B.; Oliva, G. & Craievich, A. F. Protein molecular weight determination on an arbitrary scale by SAXS. Journal of Applied Crystallography. Artigo em preparação. 2004.
25. Napolitano, H. B.; Oliva, G.; Fischer, H.; Craievich, A. F. Molecular weight determination on an arbitrary scale by SAXS. In: ACA 2003 Annual Meeting: program and abstract book. SBCr, Covington. 2003.
26. Branden, C. & Tooze, J. Introduction to Protein Structure. Garland Publishing, New York. 1991.
Publicado
2007-07-02
Como Citar
Napolitano, H. B., Oliveira, S. S., Camargo, A. J., Trapani, S., & Oliva, G. (2007). Análise Quantitativa do Solvente em Cristais. Revista Processos Químicos, 1(2), 42-50. https://doi.org/10.19142/rpq.v01i02.p42-50.2007
Seção
Artigos Gerais
Copyright (c) Revista Processos Químicos
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
