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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Local disorder sampled with<strong>in</strong> restra<strong>in</strong>ed MD <br />
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LaOce distor.ons, doma<strong>in</strong> mo.ons... <br />
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Side-‐cha<strong>in</strong>s, loops... <br />
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Model rigid body mo=ons with TLS <br />
model <br />
– 20 parameters per group <br />
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Local disorder sampled <strong>in</strong> MD <br />
MD simula=on restra<strong>in</strong>ed with X-‐ray <br />
data<br />
– 1 group / doma<strong>in</strong> <br />
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Fit TLS to star=ng structure B-‐factors
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