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The preparation of heavy-atom derivatives of protein crystals for use in multiple isomorphous replacement and anomalous scattering
Carvin, D., Islam, S. A., Sternberg, M. J. E. and Blundell, T. L.  International Tables for Crystallography (2012). Vol. F, ch. 12.1, pp. 317-326 [ doi:10.1107/97809553602060000837 ]
... enhanced by anomalous scattering (MIRAS) [see Blundell & Johnson (1976) for a review]. The method remains popular for solution of the phase problem in the absence of the structure of a close homologue, although the use of multiple anomalous dispersion is ... 30 and 80% of the crystal volume. The preparation of a useful derivative requires the binding of a heavy atom ...

Analogues of amino acids
Carvin, D., Islam, S. A., Sternberg, M. J. E. and Blundell, T. L.  International Tables for Crystallography (2012). Vol. F, Section 12.1.7, pp. 324-325 [ doi:10.1107/97809553602060000837 ]
... replace amino acids by heavy-atom substituted synthetic analogues with a similar charge and shape have not proved successful in large proteins, although a selenocystine was used successfully in the analysis of oxytocin (Wood ... strains, E. coli strain XA90 (Labahn et al., 1996), in a mammalian cell line (Lustbader et al., 1995) and in ...

Metal-ion replacement in metalloproteins
Carvin, D., Islam, S. A., Sternberg, M. J. E. and Blundell, T. L.  International Tables for Crystallography (2012). Vol. F, Section 12.1.6, p. 324 [ doi:10.1107/97809553602060000837 ]
... cofactor can sometimes be displaced by dialysis or diffusion by a heavy-atom solution, but usually the cofactor is first removed by a chelating agent (e.g. EDTA) or by acidification. These are best ... other lighter metals. The metal ions are best substituted by a metal of similar character and radius. Thus, calcium is ...

Polynuclear reagents
Carvin, D., Islam, S. A., Sternberg, M. J. E. and Blundell, T. L.  International Tables for Crystallography (2012). Vol. F, Section 12.1.5.7, p. 324 [ doi:10.1107/97809553602060000837 ]
... Halloran et al., 1987) requires the addition of reagents with a greater number of electrons, preferably in a compact polynuclear structure. Such reagents may be either cluster compounds ... Polynuclear reagents should preferably be covalently bound to one or a few specific sites, either first in solution or later ...
     [more results from section 12.1.5 in volume F]

Amino acids as ligands
Carvin, D., Islam, S. A., Sternberg, M. J. E. and Blundell, T. L.  International Tables for Crystallography (2012). Vol. F, Section 12.1.4, pp. 320-321 [ doi:10.1107/97809553602060000837 ]
... acid residues in the protein. The thiolate anion of cysteine, a potent nucleophile, reacts almost irreversibly with mercuric complexes or organomercurials. It also acts as a fast-entering attacking group in SN2 ligand substitution reactions with ... However, binds to disulfides in some proteins with displacement of a chloride ion (Lipscomb et al., 1970; Sigler et al., ...

Effect of concentration, time of soak and temperature on heavy-atom binding
Carvin, D., Islam, S. A., Sternberg, M. J. E. and Blundell, T. L.  International Tables for Crystallography (2012). Vol. F, Section 12.1.3.7, p. 320 [ doi:10.1107/97809553602060000837 ]
... Increasing the concentration may give rise to other binding site(s). Usually, the higher the concentration employed, the shorter the ... the crystals can sometimes be avoided by the application of a cross-linking reagent (e.g. glutaraldehyde). The optimal concentration is ... day to one week. Useful derivatives have been prepared with a soak time of an hour to over a year. ...
     [more results from section 12.1.3 in volume F]

Heavy-atom data bank
Carvin, D., Islam, S. A., Sternberg, M. J. E. and Blundell, T. L.  International Tables for Crystallography (2012). Vol. F, Section 12.1.2, pp. 317-318 [ doi:10.1107/97809553602060000837 ]
... atom data bank The heavy-atom data bank (HAD) is a computer-based archival file system that contains experimental and derived ... bank makes available information which is otherwise only accessible in a widely distributed and fragmented form throughout the scientific literature or ... which are deposited in the Protein Data Bank (PDB). A further 200 proteins are being processed at present. It ...

Introduction
Carvin, D., Islam, S. A., Sternberg, M. J. E. and Blundell, T. L.  International Tables for Crystallography (2012). Vol. F, Section 12.1.1, p. 317 [ doi:10.1107/97809553602060000837 ]
... enhanced by anomalous scattering (MIRAS) [see Blundell & Johnson (1976) for a review]. The method remains popular for solution of the phase problem in the absence of the structure of a close homologue, although the use of multiple anomalous dispersion is ... 30 and 80% of the crystal volume. The preparation of a useful derivative requires the binding of a heavy atom ...

Use of the heavy-atom data bank to select derivatives
Carvin, D., Islam, S. A., Sternberg, M. J. E. and Blundell, T. L.  International Tables for Crystallography (2012). Vol. F, Section 12.1.8, p. 325 [ doi:10.1107/97809553602060000837 ]
... first investigating the most commonly used heavy-atom reagents with a view to obtaining mercury, platinum and uranyl derivatives that tend ... there are several methionines, other platinum agents might be investigated. A high pH would argue against use of uranyl due to ... the presence of ammonium sulfate would argue for as low a pH as possible. The presence of citrate would imply ...

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