Abstract

X-ray diffraction patterns may be obtained from individual submicron protein nanocrystals using a femtosecond pulse from a free-electron X-ray laser. Many “single-shot” patterns are read out every second from a stream of nanocrystals lying in random orientations. The short pulse terminates before significant atomic (or electronic) motion commences, minimizing radiation damage. Simulated patterns for Photosystem I nanocrystals are used to develop a method for recovering structure factors from tens of thousands of snapshot patterns from nanocrystals varying in size, shape and orientation. We determine the number of shots needed for a required accuracy in structure factor measurement and resolution, and investigate the convergence of our Monte-Carlo integration method.

© 2010 OSA

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    [CrossRef] [PubMed]
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    [CrossRef]
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2009

P. Denes, D. Doering, H. A. Padmore, J. P. Walder, and J. Weizeorick, “A fast, direct x-ray detection charge-coupled device,” Rev. Sci. Instrum. 80(8), 083302 (2009).
[CrossRef] [PubMed]

H. N. Chapman, “X-ray imaging beyond the limits,” Nat. Mater. 8(4), 299–301 (2009).
[CrossRef] [PubMed]

M. R. Howells, T. Beetz, H. N. Chapman, C. Cui, J. M. Holton, C. J. Jacobsen, J. Kirz, E. Lima, S. Marchesini, H. Miao, D. Sayre, D. A. Shapiro, J. C. H. Spence, and D. Starodub, “An assessment of the resolution limitation due to radiation-damage in X-ray diffraction microscopy,” J. Electron Spectrosc. Relat. Phenom. 170(1-3), 4–12 (2009).
[CrossRef]

N. T. D. Loh and V. Elser, “Reconstruction algorithm for single-particle diffraction imaging experiments,” Phys. Rev. E Stat. Nonlin. Soft Matter Phys. 80(2 Pt 2), 026705 (2009).
[CrossRef] [PubMed]

R. Fung, V. Shneerson, D. K. Saldin, and A. Ourmazd, “Structure from fleeting illumination of faint spinning obects in flight,” Nat. Phys. 5(1), 64–67 (2009).
[CrossRef]

I. Robinson and R. Harder, “Coherent X-ray diffraction imaging of strain at the nanoscale,” Nat. Mater. 8(4), 291–298 (2009).
[CrossRef] [PubMed]

2008

T. Warne, M. J. Serrano-Vega, J. G. Baker, R. Moukhametzianov, P. C. Edwards, R. Henderson, A. G. W. Leslie, C. G. Tate, and G. F. X. Schertler, “Structure of a beta1-adrenergic G-protein-coupled receptor,” Nature 454(7203), 486–491 (2008).
[CrossRef] [PubMed]

M. J. Bogan, W. H. Benner, S. Boutet, U. Rohner, M. Frank, A. Barty, M. M. Seibert, F. Maia, S. Marchesini, S. Bajt, B. Woods, V. Riot, S. P. Hau-Riege, M. Svenda, E. Marklund, E. Spiller, J. Hajdu, and H. N. Chapman, “Single particle X-ray diffractive imaging,” Nano Lett. 8(1), 310–316 (2008).
[CrossRef]

D. P. DePonte, U. Weierstall, K. Schmidt, J. Warner, D. Starodub, J. C. H. Spence, and R. B. Doak, “Gas dynamic virtual nozzle for generation of microscopic droplet streams,” J. Phys. D Appl. Phys. 41(19), 195505 (2008).
[CrossRef]

U. Weierstall, R. B. Doak, J. C. H. Spence, D. Starodub, D. Shapiro, P. Kennedy, J. Warner, G. G. Hembree, P. Fromme, and H. N. Chapman, “Droplet streams for serial crystallography of proteins,” Exp. Fluids 44(5), 675–689 (2008).
[CrossRef]

D. A. Shapiro, H. N. Chapman, D. Deponte, R. B. Doak, P. Fromme, G. Hembree, M. Hunter, S. Marchesini, K. Schmidt, J. Spence, D. Starodub, and U. Weierstall, “Powder diffraction from a continuous microjet of submicrometer protein crystals,” J. Synchrotron Radiat. 15(Pt 6), 593–599 (2008).
[CrossRef] [PubMed]

S. Marchesini, S. Boutet, A. E. Sakdinawat, M. J. Bogan, S. Bajt, A. Barty, H. N. Chapman, M. Frank, S. P. Hau-Riege, A. Szöke, C. W. Cui, D. A. Shapiro, M. R. Howells, J. C. H. Spence, J. W. Shaevitz, J. Y. Lee, J. Hajdu, and M. M. Seibert, “Massively parallel X-ray holography,” Nat. Photonics 2(9), 560–563 (2008).
[CrossRef]

S. Boutet, M. J. Bogan, A. Barty, M. Frank, W. H. Benner, S. Marchesini, M. M. Seibert, J. Hajdu, and H. N. Chapman, “Ultrafast soft x-ray scattering and reference-enhanced diffractive imaging of weakly scattering nanoparticles,” J. Electron Spectrosc. Relat. Phenom. 166–167, 65–73 (2008).
[CrossRef]

2007

F. Coulibaly, E. Chiu, K. Ikeda, S. Gutmann, P. W. Haebel, C. Schulze-Briese, H. Mori, and P. Metcalf, “The molecular organization of cypovirus polyhedra,” Nature 446(7131), 97–101 (2007).
[CrossRef] [PubMed]

2006

R. B. G. Ravelli and E. F. Garman, “Radiation damage in macromolecular cryocrystallography,” Curr. Opin. Struct. Biol. 16(5), 624–629 (2006).
[CrossRef] [PubMed]

A. G. W. Leslie, “The integration of macromolecular diffraction data,” Acta Crystallogr. D Biol. Crystallogr. 62(Pt 1), 48–57 (2006).
[CrossRef]

2005

C. Nave and M. A. Hill, “Will reduced radiation damage occur with very small crystals?” J. Synchrotron Radiat. 12(Pt 3), 299–303 (2005).
[CrossRef] [PubMed]

2004

S. P. Hau-Riege, R. A. London, and A. Szoke, “Dynamics of biological molecules irradiated by short x-ray pulses,” Phys. Rev. E Stat. Nonlin. Soft Matter Phys. 69(5 Pt 1), 051906 (2004).
[CrossRef] [PubMed]

2002

H. M. Berman, T. Battistuz, T. N. Bhat, W. F. Bluhm, P. E. Bourne, K. Burkhardt, Z. Feng, G. L. Gilliland, L. Iype, S. Jain, P. Fagan, J. Marvin, D. Padilla, V. Ravichandran, B. Schneider, N. Thanki, H. Weissig, J. D. Westbrook, and C. Zardecki, “The protein data bank,” Acta Crystallogr. D Biol. Crystallogr. 58(Pt 6 No 1), 899–907 (2002).
[CrossRef] [PubMed]

2001

P. Jordan, P. Fromme, H. T. Witt, O. Klukas, W. Saenger, and N. Krauss, “Three-dimensional structure of cyanobacterial photosystem I at 2.5 A resolution,” Nature 411(6840), 909–917 (2001).
[CrossRef] [PubMed]

2000

G. Hura, J. M. Sorenson, R. M. Glaeser, and T. Head-Gordon, “A high-quality x-ray scattering experiment on liquid water at ambient conditions,” J. Chem. Phys. 113(20), 9140–9148 (2000).
[CrossRef]

1997

D. E. Tronrud, “TNT refinement package,” Methods Enzymol. 277, 306–319 (1997).
[CrossRef] [PubMed]

1996

N. Krauss, W. D. Schubert, O. Klukas, P. Fromme, H. T. Witt, and W. Saenger, “Photosystem I at 4 A resolution represents the first structural model of a joint photosynthetic reaction centre and core antenna system,” Nat. Struct. Biol. 3(11), 965–973 (1996).
[CrossRef] [PubMed]

1994

H. T. Witt, I. Witt, N. Krauss, W. Hinrichs, P. Fromme, and W. Saenger, “Crystals and structure of photosystem-1,” Biophys. J. 66, A2–A3 (1994).

S. Bailey and Collaborative Computational Project, Number 4, “The CCP4 suite: programs for protein crystallography,” Acta Crystallogr. D Biol. Crystallogr. 50(Pt 5), 760–763 (1994).
[CrossRef]

1988

I. Witt, H. T. Witt, D. Difiore, M. Rogner, W. Hinrichs, W. Saenger, J. Granzin, C. Betzel, and Z. Dauter, ““X-ray characterization of single-crystals of the reaction center-I of water-splitting photosynthesis,” Ber. Bunsen-Ges,” Phys. Chem. Chem. Phys. 92, 1503–1506 (1988).

1953

E. J. W. Whittaker, “The polarization factor for inclined-beam photography using crystal-reflected radiation,” Acta Crystallogr. 6(2), 222–223 (1953).
[CrossRef]

Adolph, M.

L. Strüder, S. Epp, D. Rolles, R. Hartmann, P. Holl, G. Lutz, H. Soltau, R. Eckart, C. Reich, K. Heinzinger, C. Thamm, A. Rudenko, F. Krasniqi, K.-U. Kühnel, C. Bauer, C.-D. Schröter, R. Moshammer, S. Techert, D. Miessner, M. Porro, O. Hälker, N. Meidinger, N. Kimmel, R. Andritschke, F. Schopper, G. Weidenspointner, A. Ziegler, D. Pietschner, S. Herrmann, U. Pietsch, A. Walenta, W. Leitenberger, C. Bostedt, T. Möller, D. Rupp, M. Adolph, H. Graafsma, H. Hirsemann, K. Gärtner, R. Richter, L. Foucar, R. L. Shoeman, I. Schlichting, and J. Ullrich, “Large-format, high-speed, X-ray pnCCDs combined with electron and ion imaging spectrometers in a multipurpose chamber for experiments at 4th generation light sources,” Nucl. Instrum. Methods . in press.

Andritschke, R.

L. Strüder, S. Epp, D. Rolles, R. Hartmann, P. Holl, G. Lutz, H. Soltau, R. Eckart, C. Reich, K. Heinzinger, C. Thamm, A. Rudenko, F. Krasniqi, K.-U. Kühnel, C. Bauer, C.-D. Schröter, R. Moshammer, S. Techert, D. Miessner, M. Porro, O. Hälker, N. Meidinger, N. Kimmel, R. Andritschke, F. Schopper, G. Weidenspointner, A. Ziegler, D. Pietschner, S. Herrmann, U. Pietsch, A. Walenta, W. Leitenberger, C. Bostedt, T. Möller, D. Rupp, M. Adolph, H. Graafsma, H. Hirsemann, K. Gärtner, R. Richter, L. Foucar, R. L. Shoeman, I. Schlichting, and J. Ullrich, “Large-format, high-speed, X-ray pnCCDs combined with electron and ion imaging spectrometers in a multipurpose chamber for experiments at 4th generation light sources,” Nucl. Instrum. Methods . in press.

Bailey, S.

S. Bailey and Collaborative Computational Project, Number 4, “The CCP4 suite: programs for protein crystallography,” Acta Crystallogr. D Biol. Crystallogr. 50(Pt 5), 760–763 (1994).
[CrossRef]

Bajt, S.

M. J. Bogan, W. H. Benner, S. Boutet, U. Rohner, M. Frank, A. Barty, M. M. Seibert, F. Maia, S. Marchesini, S. Bajt, B. Woods, V. Riot, S. P. Hau-Riege, M. Svenda, E. Marklund, E. Spiller, J. Hajdu, and H. N. Chapman, “Single particle X-ray diffractive imaging,” Nano Lett. 8(1), 310–316 (2008).
[CrossRef]

S. Marchesini, S. Boutet, A. E. Sakdinawat, M. J. Bogan, S. Bajt, A. Barty, H. N. Chapman, M. Frank, S. P. Hau-Riege, A. Szöke, C. W. Cui, D. A. Shapiro, M. R. Howells, J. C. H. Spence, J. W. Shaevitz, J. Y. Lee, J. Hajdu, and M. M. Seibert, “Massively parallel X-ray holography,” Nat. Photonics 2(9), 560–563 (2008).
[CrossRef]

Baker, J. G.

T. Warne, M. J. Serrano-Vega, J. G. Baker, R. Moukhametzianov, P. C. Edwards, R. Henderson, A. G. W. Leslie, C. G. Tate, and G. F. X. Schertler, “Structure of a beta1-adrenergic G-protein-coupled receptor,” Nature 454(7203), 486–491 (2008).
[CrossRef] [PubMed]

Barty, A.

S. Marchesini, S. Boutet, A. E. Sakdinawat, M. J. Bogan, S. Bajt, A. Barty, H. N. Chapman, M. Frank, S. P. Hau-Riege, A. Szöke, C. W. Cui, D. A. Shapiro, M. R. Howells, J. C. H. Spence, J. W. Shaevitz, J. Y. Lee, J. Hajdu, and M. M. Seibert, “Massively parallel X-ray holography,” Nat. Photonics 2(9), 560–563 (2008).
[CrossRef]

S. Boutet, M. J. Bogan, A. Barty, M. Frank, W. H. Benner, S. Marchesini, M. M. Seibert, J. Hajdu, and H. N. Chapman, “Ultrafast soft x-ray scattering and reference-enhanced diffractive imaging of weakly scattering nanoparticles,” J. Electron Spectrosc. Relat. Phenom. 166–167, 65–73 (2008).
[CrossRef]

M. J. Bogan, W. H. Benner, S. Boutet, U. Rohner, M. Frank, A. Barty, M. M. Seibert, F. Maia, S. Marchesini, S. Bajt, B. Woods, V. Riot, S. P. Hau-Riege, M. Svenda, E. Marklund, E. Spiller, J. Hajdu, and H. N. Chapman, “Single particle X-ray diffractive imaging,” Nano Lett. 8(1), 310–316 (2008).
[CrossRef]

Battistuz, T.

H. M. Berman, T. Battistuz, T. N. Bhat, W. F. Bluhm, P. E. Bourne, K. Burkhardt, Z. Feng, G. L. Gilliland, L. Iype, S. Jain, P. Fagan, J. Marvin, D. Padilla, V. Ravichandran, B. Schneider, N. Thanki, H. Weissig, J. D. Westbrook, and C. Zardecki, “The protein data bank,” Acta Crystallogr. D Biol. Crystallogr. 58(Pt 6 No 1), 899–907 (2002).
[CrossRef] [PubMed]

Bauer, C.

L. Strüder, S. Epp, D. Rolles, R. Hartmann, P. Holl, G. Lutz, H. Soltau, R. Eckart, C. Reich, K. Heinzinger, C. Thamm, A. Rudenko, F. Krasniqi, K.-U. Kühnel, C. Bauer, C.-D. Schröter, R. Moshammer, S. Techert, D. Miessner, M. Porro, O. Hälker, N. Meidinger, N. Kimmel, R. Andritschke, F. Schopper, G. Weidenspointner, A. Ziegler, D. Pietschner, S. Herrmann, U. Pietsch, A. Walenta, W. Leitenberger, C. Bostedt, T. Möller, D. Rupp, M. Adolph, H. Graafsma, H. Hirsemann, K. Gärtner, R. Richter, L. Foucar, R. L. Shoeman, I. Schlichting, and J. Ullrich, “Large-format, high-speed, X-ray pnCCDs combined with electron and ion imaging spectrometers in a multipurpose chamber for experiments at 4th generation light sources,” Nucl. Instrum. Methods . in press.

Beetz, T.

M. R. Howells, T. Beetz, H. N. Chapman, C. Cui, J. M. Holton, C. J. Jacobsen, J. Kirz, E. Lima, S. Marchesini, H. Miao, D. Sayre, D. A. Shapiro, J. C. H. Spence, and D. Starodub, “An assessment of the resolution limitation due to radiation-damage in X-ray diffraction microscopy,” J. Electron Spectrosc. Relat. Phenom. 170(1-3), 4–12 (2009).
[CrossRef]

Benner, W. H.

M. J. Bogan, W. H. Benner, S. Boutet, U. Rohner, M. Frank, A. Barty, M. M. Seibert, F. Maia, S. Marchesini, S. Bajt, B. Woods, V. Riot, S. P. Hau-Riege, M. Svenda, E. Marklund, E. Spiller, J. Hajdu, and H. N. Chapman, “Single particle X-ray diffractive imaging,” Nano Lett. 8(1), 310–316 (2008).
[CrossRef]

S. Boutet, M. J. Bogan, A. Barty, M. Frank, W. H. Benner, S. Marchesini, M. M. Seibert, J. Hajdu, and H. N. Chapman, “Ultrafast soft x-ray scattering and reference-enhanced diffractive imaging of weakly scattering nanoparticles,” J. Electron Spectrosc. Relat. Phenom. 166–167, 65–73 (2008).
[CrossRef]

Berman, H. M.

H. M. Berman, T. Battistuz, T. N. Bhat, W. F. Bluhm, P. E. Bourne, K. Burkhardt, Z. Feng, G. L. Gilliland, L. Iype, S. Jain, P. Fagan, J. Marvin, D. Padilla, V. Ravichandran, B. Schneider, N. Thanki, H. Weissig, J. D. Westbrook, and C. Zardecki, “The protein data bank,” Acta Crystallogr. D Biol. Crystallogr. 58(Pt 6 No 1), 899–907 (2002).
[CrossRef] [PubMed]

Betzel, C.

I. Witt, H. T. Witt, D. Difiore, M. Rogner, W. Hinrichs, W. Saenger, J. Granzin, C. Betzel, and Z. Dauter, ““X-ray characterization of single-crystals of the reaction center-I of water-splitting photosynthesis,” Ber. Bunsen-Ges,” Phys. Chem. Chem. Phys. 92, 1503–1506 (1988).

Bhat, T. N.

H. M. Berman, T. Battistuz, T. N. Bhat, W. F. Bluhm, P. E. Bourne, K. Burkhardt, Z. Feng, G. L. Gilliland, L. Iype, S. Jain, P. Fagan, J. Marvin, D. Padilla, V. Ravichandran, B. Schneider, N. Thanki, H. Weissig, J. D. Westbrook, and C. Zardecki, “The protein data bank,” Acta Crystallogr. D Biol. Crystallogr. 58(Pt 6 No 1), 899–907 (2002).
[CrossRef] [PubMed]

Bluhm, W. F.

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S. Marchesini, S. Boutet, A. E. Sakdinawat, M. J. Bogan, S. Bajt, A. Barty, H. N. Chapman, M. Frank, S. P. Hau-Riege, A. Szöke, C. W. Cui, D. A. Shapiro, M. R. Howells, J. C. H. Spence, J. W. Shaevitz, J. Y. Lee, J. Hajdu, and M. M. Seibert, “Massively parallel X-ray holography,” Nat. Photonics 2(9), 560–563 (2008).
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M. J. Bogan, W. H. Benner, S. Boutet, U. Rohner, M. Frank, A. Barty, M. M. Seibert, F. Maia, S. Marchesini, S. Bajt, B. Woods, V. Riot, S. P. Hau-Riege, M. Svenda, E. Marklund, E. Spiller, J. Hajdu, and H. N. Chapman, “Single particle X-ray diffractive imaging,” Nano Lett. 8(1), 310–316 (2008).
[CrossRef]

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L. Strüder, S. Epp, D. Rolles, R. Hartmann, P. Holl, G. Lutz, H. Soltau, R. Eckart, C. Reich, K. Heinzinger, C. Thamm, A. Rudenko, F. Krasniqi, K.-U. Kühnel, C. Bauer, C.-D. Schröter, R. Moshammer, S. Techert, D. Miessner, M. Porro, O. Hälker, N. Meidinger, N. Kimmel, R. Andritschke, F. Schopper, G. Weidenspointner, A. Ziegler, D. Pietschner, S. Herrmann, U. Pietsch, A. Walenta, W. Leitenberger, C. Bostedt, T. Möller, D. Rupp, M. Adolph, H. Graafsma, H. Hirsemann, K. Gärtner, R. Richter, L. Foucar, R. L. Shoeman, I. Schlichting, and J. Ullrich, “Large-format, high-speed, X-ray pnCCDs combined with electron and ion imaging spectrometers in a multipurpose chamber for experiments at 4th generation light sources,” Nucl. Instrum. Methods . in press.

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H. M. Berman, T. Battistuz, T. N. Bhat, W. F. Bluhm, P. E. Bourne, K. Burkhardt, Z. Feng, G. L. Gilliland, L. Iype, S. Jain, P. Fagan, J. Marvin, D. Padilla, V. Ravichandran, B. Schneider, N. Thanki, H. Weissig, J. D. Westbrook, and C. Zardecki, “The protein data bank,” Acta Crystallogr. D Biol. Crystallogr. 58(Pt 6 No 1), 899–907 (2002).
[CrossRef] [PubMed]

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M. J. Bogan, W. H. Benner, S. Boutet, U. Rohner, M. Frank, A. Barty, M. M. Seibert, F. Maia, S. Marchesini, S. Bajt, B. Woods, V. Riot, S. P. Hau-Riege, M. Svenda, E. Marklund, E. Spiller, J. Hajdu, and H. N. Chapman, “Single particle X-ray diffractive imaging,” Nano Lett. 8(1), 310–316 (2008).
[CrossRef]

S. Marchesini, S. Boutet, A. E. Sakdinawat, M. J. Bogan, S. Bajt, A. Barty, H. N. Chapman, M. Frank, S. P. Hau-Riege, A. Szöke, C. W. Cui, D. A. Shapiro, M. R. Howells, J. C. H. Spence, J. W. Shaevitz, J. Y. Lee, J. Hajdu, and M. M. Seibert, “Massively parallel X-ray holography,” Nat. Photonics 2(9), 560–563 (2008).
[CrossRef]

S. Boutet, M. J. Bogan, A. Barty, M. Frank, W. H. Benner, S. Marchesini, M. M. Seibert, J. Hajdu, and H. N. Chapman, “Ultrafast soft x-ray scattering and reference-enhanced diffractive imaging of weakly scattering nanoparticles,” J. Electron Spectrosc. Relat. Phenom. 166–167, 65–73 (2008).
[CrossRef]

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H. M. Berman, T. Battistuz, T. N. Bhat, W. F. Bluhm, P. E. Bourne, K. Burkhardt, Z. Feng, G. L. Gilliland, L. Iype, S. Jain, P. Fagan, J. Marvin, D. Padilla, V. Ravichandran, B. Schneider, N. Thanki, H. Weissig, J. D. Westbrook, and C. Zardecki, “The protein data bank,” Acta Crystallogr. D Biol. Crystallogr. 58(Pt 6 No 1), 899–907 (2002).
[CrossRef] [PubMed]

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M. R. Howells, T. Beetz, H. N. Chapman, C. Cui, J. M. Holton, C. J. Jacobsen, J. Kirz, E. Lima, S. Marchesini, H. Miao, D. Sayre, D. A. Shapiro, J. C. H. Spence, and D. Starodub, “An assessment of the resolution limitation due to radiation-damage in X-ray diffraction microscopy,” J. Electron Spectrosc. Relat. Phenom. 170(1-3), 4–12 (2009).
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S. Boutet, M. J. Bogan, A. Barty, M. Frank, W. H. Benner, S. Marchesini, M. M. Seibert, J. Hajdu, and H. N. Chapman, “Ultrafast soft x-ray scattering and reference-enhanced diffractive imaging of weakly scattering nanoparticles,” J. Electron Spectrosc. Relat. Phenom. 166–167, 65–73 (2008).
[CrossRef]

U. Weierstall, R. B. Doak, J. C. H. Spence, D. Starodub, D. Shapiro, P. Kennedy, J. Warner, G. G. Hembree, P. Fromme, and H. N. Chapman, “Droplet streams for serial crystallography of proteins,” Exp. Fluids 44(5), 675–689 (2008).
[CrossRef]

S. Marchesini, S. Boutet, A. E. Sakdinawat, M. J. Bogan, S. Bajt, A. Barty, H. N. Chapman, M. Frank, S. P. Hau-Riege, A. Szöke, C. W. Cui, D. A. Shapiro, M. R. Howells, J. C. H. Spence, J. W. Shaevitz, J. Y. Lee, J. Hajdu, and M. M. Seibert, “Massively parallel X-ray holography,” Nat. Photonics 2(9), 560–563 (2008).
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M. J. Bogan, W. H. Benner, S. Boutet, U. Rohner, M. Frank, A. Barty, M. M. Seibert, F. Maia, S. Marchesini, S. Bajt, B. Woods, V. Riot, S. P. Hau-Riege, M. Svenda, E. Marklund, E. Spiller, J. Hajdu, and H. N. Chapman, “Single particle X-ray diffractive imaging,” Nano Lett. 8(1), 310–316 (2008).
[CrossRef]

D. A. Shapiro, H. N. Chapman, D. Deponte, R. B. Doak, P. Fromme, G. Hembree, M. Hunter, S. Marchesini, K. Schmidt, J. Spence, D. Starodub, and U. Weierstall, “Powder diffraction from a continuous microjet of submicrometer protein crystals,” J. Synchrotron Radiat. 15(Pt 6), 593–599 (2008).
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[CrossRef] [PubMed]

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M. R. Howells, T. Beetz, H. N. Chapman, C. Cui, J. M. Holton, C. J. Jacobsen, J. Kirz, E. Lima, S. Marchesini, H. Miao, D. Sayre, D. A. Shapiro, J. C. H. Spence, and D. Starodub, “An assessment of the resolution limitation due to radiation-damage in X-ray diffraction microscopy,” J. Electron Spectrosc. Relat. Phenom. 170(1-3), 4–12 (2009).
[CrossRef]

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S. Marchesini, S. Boutet, A. E. Sakdinawat, M. J. Bogan, S. Bajt, A. Barty, H. N. Chapman, M. Frank, S. P. Hau-Riege, A. Szöke, C. W. Cui, D. A. Shapiro, M. R. Howells, J. C. H. Spence, J. W. Shaevitz, J. Y. Lee, J. Hajdu, and M. M. Seibert, “Massively parallel X-ray holography,” Nat. Photonics 2(9), 560–563 (2008).
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D. P. DePonte, U. Weierstall, K. Schmidt, J. Warner, D. Starodub, J. C. H. Spence, and R. B. Doak, “Gas dynamic virtual nozzle for generation of microscopic droplet streams,” J. Phys. D Appl. Phys. 41(19), 195505 (2008).
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D. A. Shapiro, H. N. Chapman, D. Deponte, R. B. Doak, P. Fromme, G. Hembree, M. Hunter, S. Marchesini, K. Schmidt, J. Spence, D. Starodub, and U. Weierstall, “Powder diffraction from a continuous microjet of submicrometer protein crystals,” J. Synchrotron Radiat. 15(Pt 6), 593–599 (2008).
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U. Weierstall, R. B. Doak, J. C. H. Spence, D. Starodub, D. Shapiro, P. Kennedy, J. Warner, G. G. Hembree, P. Fromme, and H. N. Chapman, “Droplet streams for serial crystallography of proteins,” Exp. Fluids 44(5), 675–689 (2008).
[CrossRef]

Doering, D.

P. Denes, D. Doering, H. A. Padmore, J. P. Walder, and J. Weizeorick, “A fast, direct x-ray detection charge-coupled device,” Rev. Sci. Instrum. 80(8), 083302 (2009).
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H. M. Berman, T. Battistuz, T. N. Bhat, W. F. Bluhm, P. E. Bourne, K. Burkhardt, Z. Feng, G. L. Gilliland, L. Iype, S. Jain, P. Fagan, J. Marvin, D. Padilla, V. Ravichandran, B. Schneider, N. Thanki, H. Weissig, J. D. Westbrook, and C. Zardecki, “The protein data bank,” Acta Crystallogr. D Biol. Crystallogr. 58(Pt 6 No 1), 899–907 (2002).
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H. M. Berman, T. Battistuz, T. N. Bhat, W. F. Bluhm, P. E. Bourne, K. Burkhardt, Z. Feng, G. L. Gilliland, L. Iype, S. Jain, P. Fagan, J. Marvin, D. Padilla, V. Ravichandran, B. Schneider, N. Thanki, H. Weissig, J. D. Westbrook, and C. Zardecki, “The protein data bank,” Acta Crystallogr. D Biol. Crystallogr. 58(Pt 6 No 1), 899–907 (2002).
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L. Strüder, S. Epp, D. Rolles, R. Hartmann, P. Holl, G. Lutz, H. Soltau, R. Eckart, C. Reich, K. Heinzinger, C. Thamm, A. Rudenko, F. Krasniqi, K.-U. Kühnel, C. Bauer, C.-D. Schröter, R. Moshammer, S. Techert, D. Miessner, M. Porro, O. Hälker, N. Meidinger, N. Kimmel, R. Andritschke, F. Schopper, G. Weidenspointner, A. Ziegler, D. Pietschner, S. Herrmann, U. Pietsch, A. Walenta, W. Leitenberger, C. Bostedt, T. Möller, D. Rupp, M. Adolph, H. Graafsma, H. Hirsemann, K. Gärtner, R. Richter, L. Foucar, R. L. Shoeman, I. Schlichting, and J. Ullrich, “Large-format, high-speed, X-ray pnCCDs combined with electron and ion imaging spectrometers in a multipurpose chamber for experiments at 4th generation light sources,” Nucl. Instrum. Methods . in press.

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M. J. Bogan, W. H. Benner, S. Boutet, U. Rohner, M. Frank, A. Barty, M. M. Seibert, F. Maia, S. Marchesini, S. Bajt, B. Woods, V. Riot, S. P. Hau-Riege, M. Svenda, E. Marklund, E. Spiller, J. Hajdu, and H. N. Chapman, “Single particle X-ray diffractive imaging,” Nano Lett. 8(1), 310–316 (2008).
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S. Marchesini, S. Boutet, A. E. Sakdinawat, M. J. Bogan, S. Bajt, A. Barty, H. N. Chapman, M. Frank, S. P. Hau-Riege, A. Szöke, C. W. Cui, D. A. Shapiro, M. R. Howells, J. C. H. Spence, J. W. Shaevitz, J. Y. Lee, J. Hajdu, and M. M. Seibert, “Massively parallel X-ray holography,” Nat. Photonics 2(9), 560–563 (2008).
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S. Boutet, M. J. Bogan, A. Barty, M. Frank, W. H. Benner, S. Marchesini, M. M. Seibert, J. Hajdu, and H. N. Chapman, “Ultrafast soft x-ray scattering and reference-enhanced diffractive imaging of weakly scattering nanoparticles,” J. Electron Spectrosc. Relat. Phenom. 166–167, 65–73 (2008).
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U. Weierstall, R. B. Doak, J. C. H. Spence, D. Starodub, D. Shapiro, P. Kennedy, J. Warner, G. G. Hembree, P. Fromme, and H. N. Chapman, “Droplet streams for serial crystallography of proteins,” Exp. Fluids 44(5), 675–689 (2008).
[CrossRef]

D. A. Shapiro, H. N. Chapman, D. Deponte, R. B. Doak, P. Fromme, G. Hembree, M. Hunter, S. Marchesini, K. Schmidt, J. Spence, D. Starodub, and U. Weierstall, “Powder diffraction from a continuous microjet of submicrometer protein crystals,” J. Synchrotron Radiat. 15(Pt 6), 593–599 (2008).
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L. Strüder, S. Epp, D. Rolles, R. Hartmann, P. Holl, G. Lutz, H. Soltau, R. Eckart, C. Reich, K. Heinzinger, C. Thamm, A. Rudenko, F. Krasniqi, K.-U. Kühnel, C. Bauer, C.-D. Schröter, R. Moshammer, S. Techert, D. Miessner, M. Porro, O. Hälker, N. Meidinger, N. Kimmel, R. Andritschke, F. Schopper, G. Weidenspointner, A. Ziegler, D. Pietschner, S. Herrmann, U. Pietsch, A. Walenta, W. Leitenberger, C. Bostedt, T. Möller, D. Rupp, M. Adolph, H. Graafsma, H. Hirsemann, K. Gärtner, R. Richter, L. Foucar, R. L. Shoeman, I. Schlichting, and J. Ullrich, “Large-format, high-speed, X-ray pnCCDs combined with electron and ion imaging spectrometers in a multipurpose chamber for experiments at 4th generation light sources,” Nucl. Instrum. Methods . in press.

Gilliland, G. L.

H. M. Berman, T. Battistuz, T. N. Bhat, W. F. Bluhm, P. E. Bourne, K. Burkhardt, Z. Feng, G. L. Gilliland, L. Iype, S. Jain, P. Fagan, J. Marvin, D. Padilla, V. Ravichandran, B. Schneider, N. Thanki, H. Weissig, J. D. Westbrook, and C. Zardecki, “The protein data bank,” Acta Crystallogr. D Biol. Crystallogr. 58(Pt 6 No 1), 899–907 (2002).
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L. Strüder, S. Epp, D. Rolles, R. Hartmann, P. Holl, G. Lutz, H. Soltau, R. Eckart, C. Reich, K. Heinzinger, C. Thamm, A. Rudenko, F. Krasniqi, K.-U. Kühnel, C. Bauer, C.-D. Schröter, R. Moshammer, S. Techert, D. Miessner, M. Porro, O. Hälker, N. Meidinger, N. Kimmel, R. Andritschke, F. Schopper, G. Weidenspointner, A. Ziegler, D. Pietschner, S. Herrmann, U. Pietsch, A. Walenta, W. Leitenberger, C. Bostedt, T. Möller, D. Rupp, M. Adolph, H. Graafsma, H. Hirsemann, K. Gärtner, R. Richter, L. Foucar, R. L. Shoeman, I. Schlichting, and J. Ullrich, “Large-format, high-speed, X-ray pnCCDs combined with electron and ion imaging spectrometers in a multipurpose chamber for experiments at 4th generation light sources,” Nucl. Instrum. Methods . in press.

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I. Witt, H. T. Witt, D. Difiore, M. Rogner, W. Hinrichs, W. Saenger, J. Granzin, C. Betzel, and Z. Dauter, ““X-ray characterization of single-crystals of the reaction center-I of water-splitting photosynthesis,” Ber. Bunsen-Ges,” Phys. Chem. Chem. Phys. 92, 1503–1506 (1988).

Gutmann, S.

F. Coulibaly, E. Chiu, K. Ikeda, S. Gutmann, P. W. Haebel, C. Schulze-Briese, H. Mori, and P. Metcalf, “The molecular organization of cypovirus polyhedra,” Nature 446(7131), 97–101 (2007).
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F. Coulibaly, E. Chiu, K. Ikeda, S. Gutmann, P. W. Haebel, C. Schulze-Briese, H. Mori, and P. Metcalf, “The molecular organization of cypovirus polyhedra,” Nature 446(7131), 97–101 (2007).
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S. Boutet, M. J. Bogan, A. Barty, M. Frank, W. H. Benner, S. Marchesini, M. M. Seibert, J. Hajdu, and H. N. Chapman, “Ultrafast soft x-ray scattering and reference-enhanced diffractive imaging of weakly scattering nanoparticles,” J. Electron Spectrosc. Relat. Phenom. 166–167, 65–73 (2008).
[CrossRef]

S. Marchesini, S. Boutet, A. E. Sakdinawat, M. J. Bogan, S. Bajt, A. Barty, H. N. Chapman, M. Frank, S. P. Hau-Riege, A. Szöke, C. W. Cui, D. A. Shapiro, M. R. Howells, J. C. H. Spence, J. W. Shaevitz, J. Y. Lee, J. Hajdu, and M. M. Seibert, “Massively parallel X-ray holography,” Nat. Photonics 2(9), 560–563 (2008).
[CrossRef]

M. J. Bogan, W. H. Benner, S. Boutet, U. Rohner, M. Frank, A. Barty, M. M. Seibert, F. Maia, S. Marchesini, S. Bajt, B. Woods, V. Riot, S. P. Hau-Riege, M. Svenda, E. Marklund, E. Spiller, J. Hajdu, and H. N. Chapman, “Single particle X-ray diffractive imaging,” Nano Lett. 8(1), 310–316 (2008).
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L. Strüder, S. Epp, D. Rolles, R. Hartmann, P. Holl, G. Lutz, H. Soltau, R. Eckart, C. Reich, K. Heinzinger, C. Thamm, A. Rudenko, F. Krasniqi, K.-U. Kühnel, C. Bauer, C.-D. Schröter, R. Moshammer, S. Techert, D. Miessner, M. Porro, O. Hälker, N. Meidinger, N. Kimmel, R. Andritschke, F. Schopper, G. Weidenspointner, A. Ziegler, D. Pietschner, S. Herrmann, U. Pietsch, A. Walenta, W. Leitenberger, C. Bostedt, T. Möller, D. Rupp, M. Adolph, H. Graafsma, H. Hirsemann, K. Gärtner, R. Richter, L. Foucar, R. L. Shoeman, I. Schlichting, and J. Ullrich, “Large-format, high-speed, X-ray pnCCDs combined with electron and ion imaging spectrometers in a multipurpose chamber for experiments at 4th generation light sources,” Nucl. Instrum. Methods . in press.

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L. Strüder, S. Epp, D. Rolles, R. Hartmann, P. Holl, G. Lutz, H. Soltau, R. Eckart, C. Reich, K. Heinzinger, C. Thamm, A. Rudenko, F. Krasniqi, K.-U. Kühnel, C. Bauer, C.-D. Schröter, R. Moshammer, S. Techert, D. Miessner, M. Porro, O. Hälker, N. Meidinger, N. Kimmel, R. Andritschke, F. Schopper, G. Weidenspointner, A. Ziegler, D. Pietschner, S. Herrmann, U. Pietsch, A. Walenta, W. Leitenberger, C. Bostedt, T. Möller, D. Rupp, M. Adolph, H. Graafsma, H. Hirsemann, K. Gärtner, R. Richter, L. Foucar, R. L. Shoeman, I. Schlichting, and J. Ullrich, “Large-format, high-speed, X-ray pnCCDs combined with electron and ion imaging spectrometers in a multipurpose chamber for experiments at 4th generation light sources,” Nucl. Instrum. Methods . in press.

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L. Strüder, S. Epp, D. Rolles, R. Hartmann, P. Holl, G. Lutz, H. Soltau, R. Eckart, C. Reich, K. Heinzinger, C. Thamm, A. Rudenko, F. Krasniqi, K.-U. Kühnel, C. Bauer, C.-D. Schröter, R. Moshammer, S. Techert, D. Miessner, M. Porro, O. Hälker, N. Meidinger, N. Kimmel, R. Andritschke, F. Schopper, G. Weidenspointner, A. Ziegler, D. Pietschner, S. Herrmann, U. Pietsch, A. Walenta, W. Leitenberger, C. Bostedt, T. Möller, D. Rupp, M. Adolph, H. Graafsma, H. Hirsemann, K. Gärtner, R. Richter, L. Foucar, R. L. Shoeman, I. Schlichting, and J. Ullrich, “Large-format, high-speed, X-ray pnCCDs combined with electron and ion imaging spectrometers in a multipurpose chamber for experiments at 4th generation light sources,” Nucl. Instrum. Methods . in press.

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L. Strüder, S. Epp, D. Rolles, R. Hartmann, P. Holl, G. Lutz, H. Soltau, R. Eckart, C. Reich, K. Heinzinger, C. Thamm, A. Rudenko, F. Krasniqi, K.-U. Kühnel, C. Bauer, C.-D. Schröter, R. Moshammer, S. Techert, D. Miessner, M. Porro, O. Hälker, N. Meidinger, N. Kimmel, R. Andritschke, F. Schopper, G. Weidenspointner, A. Ziegler, D. Pietschner, S. Herrmann, U. Pietsch, A. Walenta, W. Leitenberger, C. Bostedt, T. Möller, D. Rupp, M. Adolph, H. Graafsma, H. Hirsemann, K. Gärtner, R. Richter, L. Foucar, R. L. Shoeman, I. Schlichting, and J. Ullrich, “Large-format, high-speed, X-ray pnCCDs combined with electron and ion imaging spectrometers in a multipurpose chamber for experiments at 4th generation light sources,” Nucl. Instrum. Methods . in press.

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M. R. Howells, T. Beetz, H. N. Chapman, C. Cui, J. M. Holton, C. J. Jacobsen, J. Kirz, E. Lima, S. Marchesini, H. Miao, D. Sayre, D. A. Shapiro, J. C. H. Spence, and D. Starodub, “An assessment of the resolution limitation due to radiation-damage in X-ray diffraction microscopy,” J. Electron Spectrosc. Relat. Phenom. 170(1-3), 4–12 (2009).
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L. Strüder, S. Epp, D. Rolles, R. Hartmann, P. Holl, G. Lutz, H. Soltau, R. Eckart, C. Reich, K. Heinzinger, C. Thamm, A. Rudenko, F. Krasniqi, K.-U. Kühnel, C. Bauer, C.-D. Schröter, R. Moshammer, S. Techert, D. Miessner, M. Porro, O. Hälker, N. Meidinger, N. Kimmel, R. Andritschke, F. Schopper, G. Weidenspointner, A. Ziegler, D. Pietschner, S. Herrmann, U. Pietsch, A. Walenta, W. Leitenberger, C. Bostedt, T. Möller, D. Rupp, M. Adolph, H. Graafsma, H. Hirsemann, K. Gärtner, R. Richter, L. Foucar, R. L. Shoeman, I. Schlichting, and J. Ullrich, “Large-format, high-speed, X-ray pnCCDs combined with electron and ion imaging spectrometers in a multipurpose chamber for experiments at 4th generation light sources,” Nucl. Instrum. Methods . in press.

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D. A. Shapiro, H. N. Chapman, D. Deponte, R. B. Doak, P. Fromme, G. Hembree, M. Hunter, S. Marchesini, K. Schmidt, J. Spence, D. Starodub, and U. Weierstall, “Powder diffraction from a continuous microjet of submicrometer protein crystals,” J. Synchrotron Radiat. 15(Pt 6), 593–599 (2008).
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M. R. Howells, T. Beetz, H. N. Chapman, C. Cui, J. M. Holton, C. J. Jacobsen, J. Kirz, E. Lima, S. Marchesini, H. Miao, D. Sayre, D. A. Shapiro, J. C. H. Spence, and D. Starodub, “An assessment of the resolution limitation due to radiation-damage in X-ray diffraction microscopy,” J. Electron Spectrosc. Relat. Phenom. 170(1-3), 4–12 (2009).
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D. P. DePonte, U. Weierstall, K. Schmidt, J. Warner, D. Starodub, J. C. H. Spence, and R. B. Doak, “Gas dynamic virtual nozzle for generation of microscopic droplet streams,” J. Phys. D Appl. Phys. 41(19), 195505 (2008).
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Figures (5)

Fig. 1
Fig. 1

(a). Log scaled simulation of a PS1 X-ray diffraction pattern for a 500nm crystallite at 2 keV, 1.5 mrad beam divergence, 0.1% FWHM energy spread, and background due to 1 μm3 of water. Diffraction at edges corresponds to about 0.94 nm resolution. Polarization factor and detector pixel solid angles are included, and Poisson noise is included assuming that the detector counts single photons.

Fig. 1
Fig. 1

(b). Enlargement of Fig. 1(a), showing shape-transforms around each lattice point.

Fig. 2
Fig. 2

Crystallographic R-factor plotted against number of crystallites in random orientations merged after indexing. Colors indicate the threshold value δt. Solid lines represent simulations including Gaussian size distribution, photon noise, and water background. Dashed lines are for comparison to simulations without photon noise (*) and without noise or size distribution (**).

Fig. 3
Fig. 3

Comparison of true structure factors (o) to the Monte-Carlo integrated structure factors (x) for a threshold value of δt = 0.0047 nm−1. Size variation and noise effects are included.

Fig. 4
Fig. 4

The number of unique reflections recorded as a function of the number of crystallites. Colors indicate the threshold value δ.

Equations (16)

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I n ( Δ k , k o , α , β , γ , N i ) = J o | F ( Δ k ) | 2 r e 2 P ( k o ) sin 2 ( N 1 Ψ 1 ) sin 2 ( Ψ 1 ) sin 2 ( N 2 Ψ 2 ) sin 2 ( Ψ 2 ) sin 2 ( N 3 Ψ 3 ) sin 2 ( Ψ 3 ) Δ Ω ,
Ψ 1 = 2 π a sin ( θ ) cos ( α ) / λ Ψ 2 = 2 π b sin ( θ ) cos ( β ) / λ Ψ 3 = 2 π c sin ( θ ) cos ( γ ) / λ ,
F P S I ( Δ k ) = A f N ( sin θ / λ ) exp ( B ( sin θ / λ ) 2 ) F ( Δ k ) ,
f N ( sin θ / λ ) 7 exp ( 10.7 ( sin θ / λ ) 2 ) ,
I b g ( Δ k , k o ) = J o r e 2 P ( k o ) N W | f W | 2 Δ Ω ,
A = ( a * x b * x c * x a * y b * y c * y a * z b * z c * z ) ,
a * = b × c a b × c , b * = c × a b c × a , c * = a × b c a × b .
h j f r a c = A 1 Δ k j .
Δ k j , x = X / [ λ X j 2 + Y j 2 + D 2 ] Δ k j , y = Y / [ λ X j 2 + Y j 2 + D 2 ] Δ k j , z = D / [ λ X j 2 + Y j 2 + D 2 ] 1 / λ ,
g j = A h j .
δ j = | Δ k j g j | .
I h k l exp ( m , δ t ) = n = 1 m { j } m , h k l , δ t I ' n ( Δ k j ) ,
I ' n ( Δ k j ) = I n ( Δ k j ) I b g ( Δ k j ) P ( k o , j ) Δ Ω j .
| F h k l exp ( m , δ t ) | 2 = I h k l exp ( m , δ t ) M h k l ( m , δ t ) , M h k l ( m , δ t ) = n = 1 m { j } m , h k l , δ t 1.
R ( m , δ t ) = { h k l } | | F h k l c a l c | η | F h k l exp ( m , δ t ) | | { h k l } | F h k l c a l c | .
| F h k l c a l c | 2 = J o r e 2 | F P S I ( g h k l ) | 2 ,

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