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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“Time-‐averaged” MD <strong>ref<strong>in</strong>ement</strong> <br />
Geometric restra<strong>in</strong>ts: <br />
E bond <br />
E angle <br />
E dih <br />
… <br />
X-‐ray restra<strong>in</strong>t: <br />
∑<br />
E X−ray<br />
= w hkl<br />
(| F obs<br />
(hkl) | −k | F calc<br />
(hkl) |) 2<br />
hkl<br />
Sampl<strong>in</strong>g <br />
F calc t<br />
= (1− e −Δt/τ x )F t calc<br />
+ e −Δt/τ x<br />
F calc t−Δt<br />
Gros et al., 1990