Bayesian reconstruction of P(r) directly from two-dimensional detector images via a Markov chain Monte Carlo method.

ABSTRACT: The interatomic distance distribution, P(r), is a valuable tool for evaluating the structure of a molecule in solution and represents the maximum structural information that can be derived from solution scattering data without further assumptions. Most current instrumentation for scattering experiments (typically CCD detectors) generates a finely pixelated two-dimensional image. In contin-uation of the standard practice with earlier one-dimensional detectors, these images are typically reduced to a one-dimensional profile of scattering inten-sities, I(q), by circular averaging of the two-dimensional image. Indirect Fourier transformation methods are then used to reconstruct P(r) from I(q). Substantial advantages in data analysis, howe

SUBMITTER: Paul S 

PROVIDER: S-EPMC3627411 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature