I. K. Robinson, SSRL Imaging Workshop, October 20021 Phasing of Three Dimensional Diffraction Patterns from Finite-Sized Objects Ian Robinson Ivan Vartanyants.

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Presentation transcript:

I. K. Robinson, SSRL Imaging Workshop, October Phasing of Three Dimensional Diffraction Patterns from Finite-Sized Objects Ian Robinson Ivan Vartanyants Mark Pfeifer John Pitney Garth Williams Sébastien Boutet Department of Physics University of Illinois SSRL Imaging Workshop, October 2002

I. K. Robinson, SSRL Imaging Workshop, October Outline Coherence in Diffraction The Phase Problem Nanocrystal Shapes Crystallization of Proteins Applications at LCLS

I. K. Robinson, SSRL Imaging Workshop, October Tomato Bushy Stunt Virus 1980

I. K. Robinson, SSRL Imaging Workshop, October Goals of Coherent Diffraction Thermodynamic fluctuations –No ensemble average in CXD Probe of structure on nm scale –1D, 2D and 3D –non-periodic object gives continuous F(q) Oversampling (in reciprocal space) permits solution of the phase problem

I. K. Robinson, SSRL Imaging Workshop, October Lensless X-ray Microscope based on diffraction from crystal lattice

I. K. Robinson, SSRL Imaging Workshop, October Coherence at the APS Typical 3rd Generation (undulator) Synchrotron Source LCLS coherence will be better Coherent region defined by slits

I. K. Robinson, SSRL Imaging Workshop, October Diffuse Scattering acquires Structure using CXD

I. K. Robinson, SSRL Imaging Workshop, October Phase Problem: Finite-size Effect

I. K. Robinson, SSRL Imaging Workshop, October Generic “Error Reduction” method J. R. Fienup Appl. Opt (1982) R. W. Gerchberg and W. O. Saxton Optik (1972)

I. K. Robinson, SSRL Imaging Workshop, October “ER” Methods in Crystallograhy R. P. Millane, J. Opt. Soc Am. A (1996) ‘Positivity’ constraint Finite support, molecular envelope Solvent flattening Molecular replacement Non-crystallographic symmetry Basis of ‘direct methods’ (Sayre, Bricogne) Non-uniqueness is ‘pathologically rare’ (d>1)

I. K. Robinson, SSRL Imaging Workshop, October

I. K. Robinson, SSRL Imaging Workshop, October Diffraction as a Surface Integral Annalen der Physik [5] (1936) “Stacheln”

I. K. Robinson, SSRL Imaging Workshop, October

I. K. Robinson, SSRL Imaging Workshop, October SEMS Au blanket film Quartz substrate Annealed at 950°C for 70 hrs.

I. K. Robinson, SSRL Imaging Workshop, October Micron-sized gold crystal: (111) Bragg reflection

I. K. Robinson, SSRL Imaging Workshop, October Symmetrized Data and two best fits Chisq=0.0005

I. K. Robinson, SSRL Imaging Workshop, October D Reconstructions chisquare =

I. K. Robinson, SSRL Imaging Workshop, October D Diffraction Method kfkf kiki Q=k f - k i

I. K. Robinson, SSRL Imaging Workshop, October In-situ Study of Crystallization

I. K. Robinson, SSRL Imaging Workshop, October Experiment at APS Sector 34

I. K. Robinson, SSRL Imaging Workshop, October “Pink beam” sees CTRs

I. K. Robinson, SSRL Imaging Workshop, October Ferritin (111) Powder Ring 50 frames 30sec exposure 0.3sec playback 150x200 pixels of 22.5μm

I. K. Robinson, SSRL Imaging Workshop, October Conclusions and Outlook “Diffuse” scattering acquires fine structure Phase problem solved by oversampling Images of small particles in 3D Applications of CXD at LCLS –(physics) fluctuations at the atomic level –(biology) imaging of viruses and proteins