A method for validating the accuracy of NMR protein structures

We present a method that measures the accuracy of NMR protein structures. It compares random coil index [RCI] against local rigidity predicted by mathematical rigidity theory, calculated from NMR structures [FIRST], using a correlation score (which assesses secondary structure), and an RMSD score (which measures overall rigidity). We test its performance using: structures refined in explicit solvent, which are much better than unrefined structures; decoy structures generated for 89 NMR structures; and conventional predictors of accuracy such as number of restraints per residue, restraint violations, energy of structure, ensemble RMSD, Ramachandran distribution, and clashscore. Restraint violations and RMSD are poor measures of accuracy. Comparisons of NMR to crystal structures show that secondary structure is equally accurate, but crystal structures are typically too rigid in loops, whereas NMR structures are typically too floppy overall. We show that the method is a useful addition to existing measures of accuracy

Delinquent development in Dutch childhood arrestees: developmental trajectories, risk factors and co-morbidity with adverse outcomes during adolescence

Heterogeneity of re-offending patterns was studied in a group of 287 male early onset offenders who were first arrested before age 12. By combining data on the frequency and severity of offending as registered by the police over a 5-year follow-up period, three delinquent trajectories were identified; low, escalating, and high level re-offenders. Predicting group membership by individual and environmental characteristics known to the police at the time of the first arrest proved difficult. Compared to low level re-offenders, escalators were older and more often came from disadvantaged neighborhoods. High level re-offenders were also older at onset, more often had a non-Western ethnic background, and initially committed more vandalism. Furthermore, at the first police encounter, the police reacted more severely towards those who later became high level re-offenders. Finally, high and escalating re-offenders more often had other adverse outcomes, such as criminal victimization and Child Welfare Agency involvemen