Automated Structure Solution with the PHENIX Suite

Significant time and effort are often required to solve and complete a macromolecular crystal structure. The development of automated computational methods for the analysis, solution and completion of crystallographic structures has the potential to produce minimally biased models in a short time without the need for manual intervention. The PHENIX software suite is a highly automated system for macromolecular structure determination that can rapidly arrive at an initial partial model of a structure without significant human intervention, given moderate resolution and good quality data. This achievement has been made possible by the development of new algorithms for structure determination, maximum-likelihood molecular replacement (PHASER), heavy-atom search (HySS), template and pattern-based automated model-building (RESOLVE, TEXTAL), automated macromolecular refinement (phenix.refine), and iterative model-building, density modification and refinement that can operate at moderate resolution (RESOLVE, AutoBuild). These algorithms are based on a highly integrated and comprehensive set of crystallographic libraries that have been built and made available to the community. The algorithms are tightly linked and made easily accessible to users through the PHENIX Wizards and the PHENIX GUI

Electron drift velocities in He and water mixtures: measurements and an assessment of the water vapour cross-section sets

The drift velocity of electrons in mixtures of gaseous water and helium is measured over the range of reduced electric fields 0.1–300 Td using a pulsed-Townsend technique. Admixtures of 1% and 2% water to helium are found to produce negative differential conductivity (NDC), despite NDC being absent from the pure gases. The measured drift velocities are used as a further discriminative assessment on the accuracy and completeness of a recently proposed set of electron-water vapour cross-sections [K. F. Ness, R. E. Robson, M. J. Brunger, and R. D. White, J. Chem. Phys.136, 024318 (2012)]. A refinement of the momentum transfer cross-section for electron-water vapour scattering is presented, which ensures self-consistency with the measured drift velocities in mixtures with helium to within approximately 5% over the range of reduced fields considered

Introduction to the Symposium: Communities, Organizations, and Restorative Justice Reform

Restorative justice, in treating organizations as communities, and viewing them as both cause and solution to problems of crime, harm and conflict, provides its revolutionary insights and groundbreaking efforts to transform and localize intervention in response to these problems. The contributions to this special issue focus on restorative justice as a way of addressing crime and crime-related concerns to the greatest extent possible within such community organizational contexts (i.e., workplaces, schools, universities, and residential programs for delinquents). The authors demonstrate how restorative practices have implications for community building and organizational reform based generally on a learning theory of cultural change. Copyright Springer Science + Business Media, Inc. 2005symposium, communities, public organizations, restorative justice, government, justice administration,