Refinement of triclinic lysozyme: II. The method of stereochemically restrained least squares.
Refinement of triclinic lysozyme: II. The method of stereochemically restrained least squares.
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三斜溶菌酶的精制：II．
DOI：
10.1107/s0108768189009195
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发表时间：
1990
期刊：
影响因子：
--
通讯作者：
Jensen,LH
中科院分区：
文献类型：
--
作者：
Ramanadham,M;Sieker,LC;Jensen,LH
本文描述了利用约束最小二乘法对2/~分辨率x射线数据进行三棱锥溶菌酶的改进，从上一篇论文第17周期的模型开始[Hodsdon， Brown, Sieker & Jensen(1990)]。Acta结晶。B46, 54 - 62]。经过20次优化循环后，R值为0.172。然而，涉及主链和侧链原子的严重错误仍然存在，需要大量的模型重建会议与改进周期交织在一起。经过63次循环后，模型R= 0.124，该模型包含所有蛋白质原子、249个水氧位和5个硝酸盐离子。虽然整体的B值相对较低，但在残基101-103区，一些较长的侧链末端，以及主链的C端区域，原子的B值为10.5 A, 2， B值超过20 A2，这表明模型中原子迁移率较高，无序或存在误差。
Refinement of triclinic lysozyme by restrained least squares against the 2/~ resolution X-ray data is described, beginning with the model from cycle 17 of the preceding paper [Hodsdon, Brown, Sieker & Jensen (1990). Acta Cryst. B46, 54-62]. After 20 refinement cycles, R stood at 0.172. Nevertheless, serious errors involving both main-chain and side-chain atoms still remained, requiring numerous model rebuilding sessions interleaved with refinement cycles. After 63 cycles R= 0.124 for the model which includes all protein atoms, 249 water oxygen sites and five nitrate ions. Although the overall B is relatively low, 10.5 A, 2, B's for atoms in the region of residues 101-103, toward the termini of some of the longer side chains, and in the region of the C termi-nus of the main chain exceed 20 A2, indicating relatively high atomic mobilities, disorder, or remaining errors in the model.