Unrestrained reciprocal space refinement can indicate alternative conformations
نویسندگان
چکیده
منابع مشابه
Evaluation of Unrestrained Replica-Exchange Simulations Using Dynamic Walkers in Temperature Space for Protein Structure Refinement
A central problem of computational structural biology is the refinement of modeled protein structures taken from either comparative modeling or knowledge-based methods. Simulations are commonly used to achieve higher resolution of the structures at the all-atom level, yet methodologies that consistently yield accurate results remain elusive. In this work, we provide an assessment of an adaptive...
متن کاملThe use of Refmac crystallographic refinement program for the detection of alternative conformations in biological macromolecules
The analysis of the shifts of atomic centers in unrestrained crystallographic refinement of macromolecular structure enables the detection of alternative conformations of polypeptide chain fragments. Decision-making procedures of the presence or absence of alternative conformations for a particular fragment are based on statistical analysis of atomic shifts obtained during the trial unrestraine...
متن کاملImproved crystallographic models through iterated local density-guided model deformation and reciprocal-space refinement
An approach is presented for addressing the challenge of model rebuilding after molecular replacement in cases where the placed template is very different from the structure to be determined. The approach takes advantage of the observation that a template and target structure may have local structures that can be superimposed much more closely than can their complete structures. A density-guide...
متن کاملReciprocal-space solvent flattening
Solvent flattening is a powerful tool for improving crystallographic phases for macromolecular structures obtained at moderate resolution, but uncertainties in the optimal weighting of experimental phases and modified phases make it difficult to extract all the phase information possible. Solvent flattening is essentially an iterative method for maximizing a likelihood function which consists o...
متن کاملReciprocal-space solvent ̄attening
# 1999 International Union of Crystallography Printed in Denmark ± all rights reserved Solvent ̄attening is a powerful tool for improving crystallographic phases for macromolecular structures obtained at moderate resolution, but uncertainties in the optimal weighting of experimental phases and modi®ed phases make it dif®cult to extract all the phase information possible. Solvent ̄attening is esse...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2011
ISSN: 0108-7673
DOI: 10.1107/s0108767311097443