Femtosecond protein nanocrystallography-data analysis methods.
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.
Kirian
Richard A
RA
Department of Physics, Arizona State University, Tempe, Arizona 85287 USA.
Wang
Xiaoyu
X
Weierstall
Uwe
U
Schmidt
Kevin E
KE
Spence
John C H
JC
Hunter
Mark
M
Fromme
Petra
P
White
Thomas
T
Chapman
Henry N
HN
Holton
James
J
D000465:Algorithms; D010363:Pattern Recognition, Automated / Q000379:methods*; D045331:Photosystem I Protein Complex / Q000648:ultrastructure*; D014961:X-Ray Diffraction / Q000379:methods*
D045331:Photosystem I Protein Complex
J Synchrotron Radiat. 2005 May;12(Pt 3):299-303
15840914
Nature. 2001 Jun 21;411(6840):909-17
11418848
Nat Mater. 2009 Apr;8(4):291-8
19308088
Curr Opin Struct Biol. 2006 Oct;16(5):624-9
16938450
Nat Mater. 2009 Apr;8(4):299-301
19308089
Acta Crystallogr D Biol Crystallogr. 2002 Jun;58(Pt 6  No 1):899-907
12037327
Acta Crystallogr D Biol Crystallogr. 2006 Jan;62(Pt 1):48-57
16369093
J Electron Spectros Relat Phenomena. 2009 Mar 1;170(1-3):4-12
20463854
Nature. 2008 Jul 24;454(7203):486-91
18594507
Rev Sci Instrum. 2009 Aug;80(8):083302
19725646
Phys Rev E Stat Nonlin Soft Matter Phys. 2009 Aug;80(2 Pt 2):026705
19792279
Nano Lett. 2008 Jan;8(1):310-6
18095739
Phys Rev E Stat Nonlin Soft Matter Phys. 2004 May;69(5 Pt 1):051906
15244846
Acta Crystallogr D Biol Crystallogr. 1994 Sep 1;50(Pt 5):760-3
15299374
Nature. 2007 Mar 1;446(7131):97-101
17330045
Methods Enzymol. 1997;277:306-19
9379924
Nat Struct Biol. 1996 Nov;3(11):965-73
8901876
J Synchrotron Radiat. 2008 Nov;15(Pt 6):593-9
18955765