Incorporation of residual chemical shift anisotropy into the treatment of ¹⁵N pseudocontact shifts for structural refinement.

ABSTRACT: Paramagnetic NMR experiments, including the pseudocontact shift experiment, have seen increasing use due to recently developed probes and labeling strategies. The pseudocontact shift experiment can provide valuable intra- or inter-molecular distance and orientation information. However, the use of ¹H/¹³C or ¹H/¹⁵N PCS data in structure calculations is currently complicated by the contribution of residual chemical shift anisotropy to the ¹³C or ¹⁵N datasets. Here, we present a corrected PCS energy term for the software package Xplor-NIH with the appropriate residual chemical shift anisotropy correction and show its suitability for model refinements of ubiquitin labeled at residue 57 with a Tm-M8-SPy tag. For data taken at 800

SUBMITTER: Nyenhuis DA 

PROVIDER: S-EPMC9233152 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature