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We then performed a controlled paired-refinement, where the starting model was refined using the same refinement protocol against both a full data set and a truncated version (to 2.85 2.95 Å) of the full data set.
These structures were refined by simulated annealing with CNS (37) using an explicit water refinement protocol (38).
The flowchart for the ensemble refinement protocol against CXMS data was illustrated in Fig. S10.
To account for the intermolecular cross-links identified with high confidence, we established a rigid-body refinement protocol.
We first show that the refinement protocol can model the structures of stable complexes to high precision and accuracy.
We designed a loop refinement protocol based on seven molecular dynamics (MD) simulations runs at different temperatures.
Since proteins dynamically interact with each other, we envision that the ensemble refinement protocol presented herein will allow the reconciliation of different types of data and enable the characterization of subunit rearrangement in these large complexes.
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We calculated 100 independent structures that we refined in a water shell with the program CNS 1.21 (Brunger et al, 1998; Brunger, 2007) using a water-refinement protocol successfully employed to refine a large set of NMR structures calculated with CYANA (Nederveen et al, 2005).
The flowchart illustrates the iterative post-refinement protocol, broken up into 'microcycles' that refine groups of parameters iteratively (blue boxes), and 'macrocycles'macrocycles
Dimaio et al. recently described a Rosetta-based rebuilding-and-refinement protocol for fitting protein structures into density maps.
After obtaining a high quality variant set, we performed a genotype-refinement protocol, as described in (http://gatkforums.broadinstitute.org/discussion/4723/genotype-refinement-workflow .org/discussion/4723/genotype-refinement-workflow .org/discussion/4723/genotype-refinement-workflow
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com