Fundamentals of neutron crystallography in structural biology.

This chapter introduces this topic for the whole volume. It is not a review, rather it presents the basics, the key considerations and forward references to the other chapters. This starts by setting the scene of principles and overall strategy, moves onto planning an experiment including its feasibility and then outlines practicalities with options for the experiment. The crystal structure that results will lead to publication and associated with it, Protein Data Bank deposition.

[1]  Paul D Adams,et al.  Evaluation of models determined by neutron diffraction and proposed improvements to their validation and deposition , 2018, Acta crystallographica. Section D, Structural biology.

[2]  H. Stuhrmann.  Unique aspects of neutron scattering for the study of biological systems , 2004 .

[3]  V. T. Forsyth,et al.  Macromolecular structure phasing by neutron anomalous diffraction , 2016, Scientific Reports.

[4]  John R. Helliwell,et al.  Multiplicity distribution of reflections in Laue diffraction , 1987 .

[5]  Richard H. Henchman,et al.  An evaluation review of the prediction of protonation states in proteins versus crystallographic experiment , 2009 .

[6]  K. Saraboji,et al.  Perdeuteration, crystallization, data collection and comparison of five neutron diffraction data sets of complexes of human galectin-3C , 2016, Acta crystallographica. Section D, Structural biology.

[7]  T. Schrader,et al.  BIODIFF: Diffractometer for large unit cells , 2015 .

[8]  J. Helliwell,et al.  The 15-K neutron structure of saccharide-free concanavalin A. , 2004, Proceedings of the National Academy of Sciences of the United States of America.

[9]  V. F. Sears.  Neutron scattering lengths and cross sections , 1992 .

[10]  James Raftery,et al.  The structure of concanavalin A and its bound solvent determined with small-molecule accuracy at 0.94 [Aring ]resolution , 1997 .

[11]  B P Schoenborn,et al.  Enhanced visibility of hydrogen atoms by neutron crystallography on fully deuterated myoglobin. , 2000, Proceedings of the National Academy of Sciences of the United States of America.

[12]  Alexander McPherson,et al.  Introduction to protein crystallization. , 2014, Acta crystallographica. Section F, Structural biology communications.

[13]  J. W. Campbell,et al.  Accurate and highly complete synchrotron protein crystal Laue diffraction data using the ESRF CCD and the Daresbury Laue software , 1999 .

[14]  A. J. Blake,et al.  Piperazine silicate (EU 19): the structure of a very small crystal determined with synchrotron radiation , 1988 .

[15]  Structure of the 30S ribosomal decoding complex at ambient temperature. , 2018, RNA.

[16]  U. W. Arndt,et al.  The Rotation method in crystallography : data collection from macromolecular crystals , 1977 .

[17]  E. Knapp,et al.  Protein dynamics. Mössbauer spectroscopy on deoxymyoglobin crystals. , 1982, Journal of molecular biology.

[18]  J. Katz,et al.  Culture of Algae and other Micro-organisms in Deuterium oxide , 1959, Nature.

[19]  A. Podjarny,et al.  Neutron Protein Crystallography: Hydrogen, Protons, and Hydration in Bio-macromolecules , 2011 .

[20]  Janet Newman,et al.  Findable Accessible Interoperable Re-usable (FAIR) diffraction data are coming to protein crystallography , 2019, Acta crystallographica. Section D, Structural biology.

[21]  James Raftery,et al.  NEUTRON LAUE DIFFRACTION STUDY OF CONCANAVALIN A : THE PROTON OF ASP28 , 1997 .

[22]  G. Sheldrick,et al.  Refinement of macromolecular structures against neutron data with SHELXL2013 , 2013, Journal of applied crystallography.

[23]  S. Fisher,et al.  An investigation into structural changes due to deuteration. , 2008, Acta crystallographica. Section A, Foundations of crystallography.

[24]  V. Lynch,et al.  Improving the accuracy and resolution of neutron crystallographic data by three-dimensional profile fitting of Bragg peaks in reciprocal space , 2018, Acta crystallographica. Section D, Structural biology.

[25]  A. Podjarny,et al.  Neutron macromolecular crystallography , 2009 .

[26]  K. Herwig,et al.  A prototype system for dynamically polarized neutron protein crystallography , 2019, Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment.

[27]  W. Evans,et al.  Uranium and thorium hydride complexes as multielectron reductants: a combined neutron diffraction and quantum chemical study. , 2012, Inorganic chemistry.

[28]  John R Helliwell,et al.  Data science skills for referees: I biological X-ray crystallography , 2017, Crystallography Reviews.

[29]  E. Howard,et al.  Neutron macromolecular crystallography with LADI-III. , 2010, Acta crystallographica. Section D, Biological crystallography.