The minimum crystal size needed for a complete diffraction data set

Frankel, Kenneth A.

doi:10.1107/S0907444910007262

Title: The minimum crystal size needed for a complete diffraction data set

Journal Article · Thu Apr 01 00:00:00 EDT 2010 · Acta Crystallographica. Section D: Biological Crystallography

DOI:https://doi.org/10.1107/S0907444910007262· OSTI ID:22347939

Frankel, Kenneth A. ^[1]

Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States)

A formula for absolute scattering power is derived to include spot fading arising from radiation damage and the crystal volume needed to collect diffraction data to a given resolution is calculated. In this work, classic intensity formulae were united with an empirical spot-fading model in order to calculate the diameter of a spherical crystal that will scatter the required number of photons per spot at a desired resolution over the radiation-damage-limited lifetime. The influences of molecular weight, solvent content, Wilson B factor, X-ray wavelength and attenuation on scattering power and dose were all included. Taking the net photon count in a spot as the only source of noise, a complete data set with a signal-to-noise ratio of 2 at 2 Å resolution was predicted to be attainable from a perfect lysozyme crystal sphere 1.2 µm in diameter and two different models of photoelectron escape reduced this to 0.5 or 0.34 µm. These represent 15-fold to 700-fold less scattering power than the smallest experimentally determined crystal size to date, but the gap was shown to be consistent with the background scattering level of the relevant experiment. These results suggest that reduction of background photons and diffraction spot size on the detector are the principal paths to improving crystallographic data quality beyond current limits.

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OSTI ID:: 22347939

Journal Information:: Acta Crystallographica. Section D: Biological Crystallography, Vol. 66, Issue Pt 4; Other Information: PMCID: PMC2852304; PMID: 20382993; PUBLISHER-ID: ba5148; OAI: oai:pubmedcentral.nih.gov:2852304; Copyright (c) Holton & Frankel 2010; This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0907-4449

Country of Publication:: Denmark

Language:: English

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The Influence of Photoelectron Escape in Radiation Damage Simulations of Protein Micro-Crystallography Marman, Hugh; Darmanin, Connie; Abbey, Brian Crystals, Vol. 8, Issue 7 https://doi.org/10.3390/cryst8070267	journal	June 2018
Time-Resolved Macromolecular Crystallography at Pulsed X-ray Sources Schmidt, Marius International Journal of Molecular Sciences, Vol. 20, Issue 6 https://doi.org/10.3390/ijms20061401	journal	March 2019
Getting the Most Out of Your Crystals: Data Collection at the New High-Flux, Microfocus MX Beamlines at NSLS-II Miller, Michelle; Maheshwari, Sweta; Shi, Wuxian Molecules, Vol. 24, Issue 3 https://doi.org/10.3390/molecules24030496	journal	January 2019
Modeling of Image Formation in Cryo-Electron Microscopy Vulovic, M. Delft University of Technology https://doi.org/10.4233/uuid:65d91c44-61d4-4074-9ebf-b5452882180f	text	January 2013
Computational Methods for Single-Particle Cryo-EM Singer, Amit; Sigworth, Fred J. arXiv https://doi.org/10.48550/arxiv.2003.13828	preprint	January 2020
Gently does it for submicron crystals Zeldin, Oliver B.; Brunger, Axel T. eLife, Vol. 2 https://doi.org/10.7554/elife.01662	journal	November 2013

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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ATTENUATION
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CURRENTS
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Title: The minimum crystal size needed for a complete diffraction data set

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