Detection and analysis of unusual features in the structural model and structure-factor data of a birch pollen allergen.

ABSTRACT: Physically improbable features in the model of the birch pollen structure Bet v 1d (PDB entry 3k78) are faithfully reproduced in electron density generated with the deposited structure factors, but these structure factors themselves exhibit properties that are characteristic of data calculated from a simple model and are inconsistent with the data and error model obtained through experimental measurements. The refinement of the 3k78 model against these structure factors leads to an isomorphous structure different from the deposited model with an implausibly small R value (0.019). The abnormal refinement is compared with normal refinement of an isomorphous variant structure of Bet v 1l (PDB entry 1fm4). A variety of analytical tools, including the application of Diederichs plots, Rσ plots a

SUBMITTER: Rupp B 

PROVIDER: S-EPMC3325800 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature