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Updated: Jul 26, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Improved methodology for protein NMR structure calculation using hydrogen bond restraints and ANSURR validation: The
Nicholas J Fowler1, Marym F Albalwi1, Subin Lee1
1School of Biosciences, University of Sheffield, S10 2TN Sheffield, UK.
Abstract:
Protein structures calculated using NMR data are less accurate and less well-defined than they could be. Here we use the program ANSURR to show that this deficiency is at least in part due to a lack of hydrogen bond restraints. We describe a protocol to introduce hydrogen bond restraints into the structure calculation of the SH2 domain from SH2B1 in a systematic and transparent way and show that the structures generated are more accurate and better defined as a result. We also show that ANSURR can be used as a guide to know when the structure calculation is good enough to stop.
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