A limited-range step-scan method for collecting X-ray diffraction data
A limited-range step-scan method for collecting X-ray diffraction data
复制标题
一种收集X射线衍射数据的有限范围步进扫描方法
DOI：
--
复制
发表时间：
1979
期刊：
影响因子：
--
通讯作者：
L. H. Jensen
中科院分区：
文献类型：
--
作者：
J. Hanson;K. Watenpaugh;L. Sieker;L. H. Jensen
本文介绍了一种用于衍射仪数据快速采集的有限范围步进扫描方法。数据在两遍过程中减少。首先，通过高斯函数yi = C1 exp [-（| bar x-xi）2/C22]拟合来自更强峰的阶跃数据，其中C1是峰最大值，C2与峰宽成比例，C1 C2与积分强度成比例。由于峰宽在观察到的数据范围内可能会有明显的变化，并且对于弱反射不能非常精确地确定，因此从第一次通过中的较强反射确定经验函数，并且将计算出的峰宽用于第二次通过中的所有反射。通过这种方法和通常的全扫描技术获得的数据的比较表明，可以获得相当的精度，即使在有限的扫描范围内的数据收集速度的两倍的全扫描技术。该方法已被用来收集数据的五种蛋白质和典型的结果引用。
A limited-range, step-scan method for rapid diffractometer data collection is described. The data are reduced in a two-pass procedure. First, the step data from the more intense peaks are fitted by a Gaussian function yi = C1 exp [-(\bar x - xi)2/C22], where C1 is the peak maximum, C2 is proportional to the peak width and C1C2 is proportional to the integrated intensity. Because the peak widths may vary appreciably over the range of data observed and cannot be determined very precisely for weak reflections, an empirical function is determined from the more intense reflections in the first pass and the calculated peak widths are used for all reflections in the second pass. Comparison of data obtained by this method and the usual full-scan technique shows that comparable precision can be obtained even when the limited scan range data are collected at twice the rate of the full-scan technique. The method has been used to collect data for five proteins and typical results are cited.