Paramagnetism-based restraints for Xplor-NIH
Paramagnetism-based restraints for Xplor-NIH
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DOI：
10.1023/b:jnmr.0000013703.30623.f7
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发表时间：
2004-03-01
影响因子：
2.7
通讯作者：
Parigi, G
中科院分区：
文献类型：
--
作者：
Banci, L;Bertini, I;Parigi, G
使用基于顺磁性的 NMR 约束的模块已被开发并集成到众所周知的溶液结构测定程序 Xplor-NIH 中；此类模块的完整集合称为 Xplor-NIH 的 PARArestraints。基于顺磁性的约束包括顺磁弛豫增强、赝接触位移、金属和整体磁各向异性引起的残余偶极耦合，以及居里弛豫和核-核偶极弛豫之间的互相关。完整的程序已经通过从巴氏芽孢杆菌细胞色素 c(553) 的 X 射线结构反算 NOE 和基于顺磁性的限制进行了测试。此外，之前用于通过程序 PARAMAGNETIC DYANA 确定细胞色素 c553 本身、细胞色素 b(5) 和钙结合蛋白 D-9k 的溶液结构的相同实验约束，已通过使用 Xplor-NIH 的 PARArestraints 用于结构计算。两个程序之间的一致性非常令人满意，并且验证了两个协议。
Modules that use paramagnetism-based NMR restraints have been developed and integrated in the well known program for solution structure determination Xplor-NIH; the complete set of such modules is called PARArestraints for Xplor-NIH. Paramagnetism-based restraints are paramagnetic relaxation enhancements, pseudocontact shifts, residual dipolar couplings due to metal and overall magnetic anisotropy, and cross correlation between Curie relaxation and nuclear-nuclear dipolar relaxation. The complete program has been tested by back-calculating NOEs and paramagnetism-based restraints from the X-ray structure of cytochrome c(553) from B. pasteurii. Furthermore, the same experimental restraints previously used to determine the solution structure of cytochrome c553 itself, of cytochrome b(5), and of calbindin D-9k with the program PARAMAGNETIC DYANA, have been used for structure calculations by using PARArestraints for Xplor-NIH. The agreement between the two programs is quite satisfactory and validates both protocols.