Ensemble refinement of protein crystal structures in PHENIX
Ensemble refinement of protein crystal structures in PHENIX
Ensemble refinement of protein crystal structures in PHENIX
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Incomplete modell<strong>in</strong>g <strong>of</strong> disorder contributes to R factor gap <br />
Only ~5% <strong>of</strong> residues <strong>in</strong> the PDB are modelled with more than <br />
one conforma=on (x-‐ray <strong>structures</strong>) <br />
Mul=ple discrete models restricted due to <strong>in</strong>crease <strong>in</strong> number <strong>of</strong> <br />
model parameters <br />
Molecular dynamics simula=ons produce a Boltzmann-‐weighted <br />
popula=on <strong>of</strong> <strong>in</strong>ter-‐related <strong>structures</strong> <br />
MD simula=ons can be restra<strong>in</strong>ed with x-‐ray data
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