Ensemble refinement of protein crystal structures in PHENIX

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Ramachandran devia=ons by resolu=on Single structure Ensemble modal Ensemble mean “Outliers” “Allowed” -‐ More outliers are observed at lower resolu=on -‐ Geometric quality correlates with Rfree -‐ “Best” run selected by Rfree
Page 1 and 2:
Ensemble refinement of protein
Page 3 and 4:
Incomplete modelling of disorder
Page 5 and 6: “Time-‐averaged” MD refin
Page 7 and 8: Ensemble refinement with TA res
Page 9 and 10: Ensemble refinement with TA res
Page 11 and 12: Molecular disorder / la@ce diso
Page 13 and 14: Rigid body disorder modelled wi
Page 15 and 16: Local disorder sampled within r
Page 17 and 18: Dual explicit-‐bulk solvent
Page 19 and 20: Development of ensemble refineme
Page 21 and 22: Ensemble refinement reduces Rfre
Page 23 and 24: B factor 5 -‐ 20Å² 1uoy.
Page 25 and 26: 1uoy.pdb | phenix.refine | 1 t
Page 27 and 28: Improved real-‐space correla=
Page 29 and 30: Anisotropic side chain in MBP
Page 31 and 32: Diffuse solvent in MBP (1YTT)
Page 33 and 34: 1IEP (2.1-‐Å res.) How sim
Page 35 and 36: 1M52 (2.6-‐Å res.)
Page 37 and 38: Isomorphous crystals at 100 and
Page 39 and 40: Occupancies agree with NMR data
Page 41 and 42: Ima=nib-‐ABL Tyrosine Kinase
Page 43 and 44: Inhibitor binding to HIV protea
Page 45 and 46: Acknowledgements Piet Gros Gros
Page 47 and 48: Number of structures in the en
Page 49 and 50: Par=al ligand/ion binding B-
Page 51 and 52: Ensemble Ensemble Single-‐str
Page 53 and 54: Ramachandran analysis 1UOY ( 1.
Page 55: Ramachandran devia=ons by resolu
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Ensemble refinement of protein crystal structures in PHENIX

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