Structural Characterization of a Flexible Two-Domain Protein in Solution Using Small Angle X-Ray Scattering and NMR Data

被引：5

作者：

Lemak, Alexander ^{[1
,2
]}

Wu, Bin ^{[1
,2
]}

Yee, Adelinda ^{[1
,2
]}

Houliston, Scott ^{[1
,2
]}

Lee, Hsiau-Wei ^{[3
]}

Gutmanas, Aleksandras ^{[1
,2
]}

Fang, Xianyang ^{[4
]}

Garcia, Maite ^{[1
,2
]}

Semesi, Anthony ^{[1
,2
]}

Wang, Yun-Xing ^{[4
]}

Prestegard, James H. ^{[3
]}

Arrowsmith, Cheryl H. ^{[1
,2
]}

机构：

[1] Princess Margaret Canc Ctr, Toronto, ON M5G 2M9, Canada

[2] Univ Toronto, Dept Med Biophys, Toronto, ON M5G 2M9, Canada

[3] Univ Georgia, Complex Carbohydrate Res Ctr, Athens, GA 30602 USA

[4] NCI, Prot Nucle Acid Interact Sect, Struct Biophys Lab, NIH, Frederick, MD 21702 USA

来源：

STRUCTURE | 2014年 / 22卷 / 12期

基金：

加拿大自然科学与工程研究理事会;

关键词：

RESIDUAL DIPOLAR COUPLINGS; ENSEMBLE REFINEMENT; 3-WAY DECOMPOSITION; COMBINING NMR; RESTRAINTS; RELAXATION; ASSIGNMENT; PREDICTION; ALIGNMENT; SOFTWARE;

D O I：

10.1016/j.str.2014.09.013

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：

Multidomain proteins in which individual domains are connected by linkers often possess inherent interdomain flexibility that significantly complicates their structural characterization in solution using either nuclear magnetic resonance (NMR) spectroscopy or small-angle X-ray scattering (SAXS) alone. Here, we report a protocol for joint refinement of flexible multidomain protein structures against NMR distance and angular restraints, residual dipolar couplings, and SAXS data. The protocol is based on the ensemble optimization method principle (Bernado et al., 2007) and is compared with different refinement strategies for the structural characterization of the flexible two-domain protein sf3636 from Shigella flexneri 2a. The results of our refinement suggest the existence of a dominant population of configurational states in solution possessing an overall elongated shape and restricted relative twisting of the two domains.

引用

页码：1862 / 1874

页数：13

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