Paramagnetism-based restraints for Xplor-NIH

被引：101

作者：

Banci, L

Bertini, I

Cavallaro, G

Giachetti, A

Luchinat, C

Parigi, G

机构：

[1] Univ Florence, CERM, I-50019 Sesto Fiorentino, Italy

[2] Univ Florence, Dept Chem, I-50019 Sesto Fiorentino, Italy

[3] Univ Florence, Dept Agr Biotechnol, I-50019 Sesto Fiorentino, Italy

来源：

JOURNAL OF BIOMOLECULAR NMR | 2004年 / 28卷 / 03期

关键词：

Curie-dipolar cross correlations; paramagnetism; pseudocontact shifts; relaxation rates; residual dipolar couplings; structure calculations; Xplor-NIH;

D O I：

10.1023/B:JNMR.0000013703.30623.f7

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页码：249 / 261

页数：13

共 60 条

[1] Lanthanide-induced pseudocontact shifts for solution structure refinements of macromolecules in shells up to 40 Å from the metal ion [J].