Generalized X-ray and neutron crystallographic analysis: more accurate and complete structures for biological macromolecules.
Generalized X-ray and neutron crystallographic analysis: more accurate and complete structures for biological macromolecules.
复制标题
广义X射线和中子晶体学分析：更准确、更完整的生物大分子结构。
DOI：
10.1107/s0907444909011548
复制
发表时间：
2009-06
影响因子：
2.2
通讯作者：
Langan, Paul
中科院分区：
文献类型：
--
作者：
Adams, Paul D.;Mustyakimov, Marat;Afonine, Pavel V.;Langan, Paul
X射线和中子晶体学数据已结合在一个联合结构细化程序，已开发使用现代计算方法的最新进展，包括交叉验证的最大似然目标函数与基于梯度的优化和模拟退火。X射线和中子晶体学技术为生物大分子的结构和功能提供了补充信息。X射线和中子（XN）晶体学数据已结合在一个联合结构细化程序，已开发使用现代计算方法的最新进展，包括交叉验证的最大似然目标函数与基于梯度的优化和模拟退火。用于完整（包括氢）大分子结构分析的XN方法提供了更准确和完整的结构，如二异丙基氟磷酸酶，光敏黄蛋白和人醛糖还原酶所示。此外，该方法具有几个实际的优点，包括更容易确定水分子，羟基和一些氨基酸侧链的取向。
X-ray and neutron crystallographic data have been combined in a joint structure-refinement procedure that has been developed using recent advances in modern computational methodologies, including cross-validated maximum-likelihood target functions with gradient-based optimization and simulated annealing. X-ray and neutron crystallographic techniques provide complementary information on the structure and function of biological macromolecules. X-ray and neutron (XN) crystallographic data have been combined in a joint structure-refinement procedure that has been developed using recent advances in modern computational methodologies, including cross-validated maximum-likelihood target functions with gradient-based optimization and simulated annealing. The XN approach for complete (including hydrogen) macromolecular structure analysis provides more accurate and complete structures, as demonstrated for diisopropyl fluorophosphatase, photoactive yellow protein and human aldose reductase. Furthermore, this method has several practical advantages, including the easier determination of the orientation of water molecules, hydroxyl groups and some amino-acid side chains.