2014 Rice Oil & Gas HPC

In macromolecular X-ray crystallography, it is often desirable to build more accurate atomic models based on lower resolution experimental diffraction data. In this study, we report a refinement algorithm called the deformable complex network (DCN), which is developed by including a novel angular-network-based restraint in target function in addition to what used in deformable elastic network (DEN) model (Nature 464:1218 (2010)). Our results demonstrate that, across a wide range of low-resolution structures, significant improvements were achieved in terms of multiple refinement criteria, such as the Rfree value, overfitting and Ramachandran statistics etc.