Center for Advanced Biotechnology and Medicine, Northeast
Structural Genomics Consortium, Department of Molecular Biology and Biochemistry, Rutgers,
The State University of New Jersey, and Department of Biochemistry, Robert Wood Johnson Medical
Abstract: Molecular replacement (MR)
is widely used for addressing the phase problem in X-ray crystallography. Historically,
crystallographers have had limited success using NMR structures as MR search models.
Here, we report a comprehensive investigation of the utility of protein NMR ensembles as
MR search models, using data for 25 pairs of X-ray and NMR structures solved and refined
using modern NMR methods. Starting from NMR ensembles prepared by an improved protocol,
FindCore, correct MR solutions were obtained for 22 targets. Based on these solutions,
automatic model rebuilding could be done successfully. Rosetta refinement of NMR structures
provided MR solutions for another two proteins. We also demonstrate that such properly
prepared NMR ensembles and X-ray crystal structures have similar performance when used as
MR search models for homologous structures, particularly for targets with sequence identity >40%.
b: 'Submit' means data has been sumbitted to BMRB but has not been updated thus far.