Atomic model structure of the NIST monoclonal antibody (NISTmAb) reference material

As monoclonal antibodies have become a vital resource in medicine, knowledge of their complex molecular structures has increased in importance. Thousands of antibody components (Fab and Fc fragments) are described in the Protein Data Bank [1]. Whole antibodies have been imaged by electron microscopy methods [2, 3] and in a few cases, crystallized [4-6]. The central hinge lacks a unique stable conformation and its dynamic properties are important to antibody function. Monte Carlo and molecular dynamics simulations and small-angle scattering methods have been used to analyze the wide range of configurations that are accessible to antibodies in solution [7, 8]. In order to support the development of antibody-based medicines, the National Institute of Standards and Technology (NIST) has released an extensively characterized IgG1? monoclonal antibody (mAb), called the NISTmAb Reference Material 86711 [9-14]. To facilitate modeling of whole antibodies we now report the construction of an all-atom 3-D model of the NISTmAb. © 2021 National Institute of Standards and Technology. All rights reserved.