Brünger A T, Krukowski A, Erickson J W
Howard Hughes Medical Institute, New Haven, CT.
Acta Crystallogr A. 1990 Jul 1;46 ( Pt 7):585-93. doi: 10.1107/s0108767390002355.
An improved protocol for crystallographic refinement by simulated annealing is presented. It consists of slow cooling starting at high temperatures. Tests of refinements of aspartate aminotransferase and procin pepsin show that the slow-cooling protocol produces lower R factors and better geometry than other protocols previously published. The influence of the temperature-control method, weighting, cooling rate and duration of the heating stage on the success of the slow-cooling protocol is studied. Analysis of the time course of the potential-energy fluctuations indicates no global changes in the state of order of the system. Fluctuations of the potential energy are interpreted as localized conformational changes during the course of the refinement.
提出了一种通过模拟退火进行晶体学精修的改进方案。它包括从高温开始缓慢冷却。对天冬氨酸转氨酶和胃蛋白酶原的精修测试表明，与先前发表的其他方案相比，缓慢冷却方案产生的R因子更低，几何结构更好。研究了温度控制方法、权重、冷却速率和加热阶段持续时间对缓慢冷却方案成功与否的影响。对势能涨落时间过程的分析表明，系统的有序状态没有全局变化。势能的涨落被解释为精修过程中的局部构象变化。
