期刊
JOURNAL OF BIOMOLECULAR NMR
卷 28, 期 3, 页码 249-261出版社
SPRINGER
DOI: 10.1023/B:JNMR.0000013703.30623.f7
关键词
Curie-dipolar cross correlations; paramagnetism; pseudocontact shifts; relaxation rates; residual dipolar couplings; structure calculations; Xplor-NIH
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据