Ensemble refinement of protein crystal structures in PHENIX

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Disordered side chain in MBP (1YTT) Gln167 (A) Glu117 (A) Phenix.refine Diff. vector map (3σ) Ensemble Diff. vector map (3σ)
Anisotropic side chain in MBP (1YTT) Burling et al. (1996) Phe121 (A) Experimental map (1.4σ) Mul.-‐conformer (Rfree 20.3%) Ensemble (Rfree 17.4%)
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: Improved real-‐space correla=
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 and 56: Ramachandran devia=ons by resolu

Ensemble refinement of protein crystal structures in PHENIX

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