Crystal Structure Analysis: A Primer

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Syllabus | Crystal Structure Analysis | Chemistry | MIT OpenCourseWare

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Crystal structure analysis: A primer

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Crystals Primer

Cif Files Documentation The Data Base Tailoring The Program Advanced Refinements Scripts Crystals Primer Chapter 1: Getting Started 1. This Primer gives an introduction to the main features. The principal causes for deviation from a linear process are: Direct Methods fails to yield a recognisable structure. Direct Methods yields a partial structure Fourier refinement fails to complete the structure There is disorder in the structure There is unexpected solvent possibly disordered Difference maps fail to locate all the H atoms, and their positions cannot be simply predicted.

Transfer of data from diffractometer to users computer. Data pre-processing. This is diffractometer specific, and performed with a dedicated program. Data reduction. This is the Lp and possibly absorption corrections. Structure Solution. Structure development.

Crystallographic observation of nonenzymatic RNA primer extension

First isotropic and then anisotropic temperature factors for the non-hydrogen atoms. Hydrogen atom location, from a difference Fourier, by geometric prediction, or a combination. Final refinement, possibly including extinction, final difference synthesis, production of tables and diagrams.

Chapter 1: Getting Started