David W I F, Shankland K
ISIS Facility, Rutherford Appleton Laboratory,Chilton, Oxon OX11 0QX, UK.
Acta Crystallogr A. 2008 Jan;64(Pt 1):52-64. doi: 10.1107/S0108767307064252. Epub 2007 Dec 21.
Advances made over the past decade in structure determination from powder diffraction data are reviewed with particular emphasis on algorithmic developments and the successes and limitations of the technique. While global optimization methods have been successful in the solution of molecular crystal structures, new methods are required to make the solution of inorganic crystal structures more routine. The use of complementary techniques such as NMR to assist structure solution is discussed and the potential for the combined use of X-ray and neutron diffraction data for structure verification is explored. Structures that have proved difficult to solve from powder diffraction data are reviewed and the limitations of structure determination from powder diffraction data are discussed. Furthermore, the prospects of solving small protein crystal structures over the next decade are assessed.
本文回顾了过去十年中粉末衍射数据结构测定方面取得的进展，特别强调了算法的发展以及该技术的成功与局限性。虽然全局优化方法在分子晶体结构的求解中取得了成功，但仍需要新的方法使无机晶体结构的求解更加常规化。本文讨论了使用核磁共振等互补技术辅助结构解析，并探讨了联合使用X射线和中子衍射数据进行结构验证的潜力。本文回顾了那些难以从粉末衍射数据中解析的结构，并讨论了粉末衍射数据结构测定的局限性。此外，还评估了未来十年解析小蛋白质晶体结构的前景。
