Refinement of heavy-atom parameters

Blake, C. C. F.; Fenn, R. H.; Johnson, L. N.; Koenig, D. F.; Mair, G. A.; North, A. C. T.; Oldham, J. W. H.; Phillips, D. C.; Poljak, R. J.; Sarma, V. R.; Vernon, C. A.

doi:10.1107/97809553602060000725

International
Tables for
Crystallography
Volume F
Crystallography of biological macromolecules
Edited by M. G. Rossmann and E. Arnold

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International Tables for Crystallography (2006). Vol. F. ch. 26.1, p. 747 | 1 | 2 |

Section 26.1.2.5. Refinement of heavy-atom parameters

C. C. F. Blake,^a ^‡ R. H. Fenn,^a ^§ L. N. Johnson,^a ^*^¶ D. F. Koenig,^a ^‡‡ G. A. Mair,^a ^‡‡ A. C. T. North,^a ^§§ J. W. H. Oldham,^a ^¶¶ D. C. Phillips,^a ^¶¶ R. J. Poljak,^a ^‡‡‡ V. R. Sarma^a ^§§§ and C. A. Vernon^b ^¶¶

^a Davy Faraday Research Laboratory, The Royal Institution, London W1X 4BS, England, and ^bDepartment of Chemistry, University College London, Gower Street, London WC1E 6BT, England
Correspondence e-mail: louise@biop.ox.ac.uk

26.1.2.5. Refinement of heavy-atom parameters

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Refinement of the heavy-atom parameters was first performed by the use of Rollett's (1961) least-squares program on the MERCURY computer, using the $[|\Delta F|]$ values as structure amplitudes. This procedure gave satisfactory results for the K₂HgI₄, K₂PdCl₄ and MHTS derivatives described above, and they were used, therefore, in an attempt to determine the structure of the protein to 6 Å resolution in three dimensions.

References

Rollett, J. S. (1961). Least-squares refinement in crystal-structure analysis. In Computing methods and the phase problem in X-ray crystal analysis, p. 122. London: Pergamon Press.Google Scholar

International Tables for Crystallography (2006). Vol. F. ch. 26.1, p. 747