New methods for indexing multi-lattice diffraction data

A new indexing method is presented which is capable of indexing multiple crystal lattices from narrow wedges of data. The efficacy of this method is demonstrated with both semi-synthetic multi-lattice data and real multi-lattice data recorded from microcrystals of ∼1 µm in size.

[1]  R. Gildea,et al.  Semisynthetic Multi-Lattice Diffraction Data , 2014 .

[2]  Sébastien Boutet,et al.  Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers , 2014, Nature Methods.

[3]  S. Schmidt.  GrainSpotter: a fast and robust polycrystalline indexing algorithm , 2014 .

[4]  Nicholas K. Sauter,et al.  dxtbx: the diffraction experiment toolbox , 2013, Journal of applied crystallography.

[5]  Masaki Yamamoto,et al.  Micro-crystallography comes of age. , 2012, Current opinion in structural biology.

[6]  P. Andrew Karplus,et al.  Linking Crystallographic Model and Data Quality , 2012, Science.

[7]  Peter Metcalf,et al.  Insect virus polyhedra, infectious protein crystals that contain virus particles. , 2012, Current opinion in structural biology.

[8]  Hugh Rosen,et al.  Crystal Structure of a Lipid G Protein–Coupled Receptor , 2012, Science.

[9]  Graeme Winter,et al.  Automated data collection for macromolecular crystallography. , 2011, Methods.

[10]  Nicholas K. Sauter,et al.  Autoindexing with outlier rejection and identification of superimposed lattices , 2010, Journal of applied crystallography.

[11]  Graeme Winter,et al.  xia2: an expert system for macromolecular crystallography data reduction , 2010 .

[12]  Loes M. J. Kroon-Batenburg,et al.  EVAL15: a diffraction data integration method based on ab initio predicted profiles , 2010 .

[13]  Keiko Ikeda,et al.  The molecular organization of cypovirus polyhedra , 2007, Nature.

[14]  S Michael Soltis,et al.  Diffraction-based automated crystal centering. , 2007, Journal of synchrotron radiation.

[15]  Nicholas K. Sauter,et al.  Automated diffraction image analysis and spot searching for high-throughput crystal screening , 2006 .

[16]  D. Stuart,et al.  Crystal lattice as biological phenotype for insect viruses , 2005, Protein science : a publication of the Protein Society.

[17]  Nicholas K. Sauter,et al.  Robust indexing for automatic data collection , 2004, Journal of applied crystallography.

[18]  Nicholas K. Sauter,et al.  The Computational Crystallography Toolbox: crystallographic algorithms in a reusable software framework , 2002 .

[19]  M. Weiss,et al.  Global Indicators of X-ray Data Quality , 2000 .

[20]  Chapuis,et al.  On the geometry of a modern imaging diffractometer. , 1999, Acta crystallographica. Section A, Foundations of crystallography.

[21]  D. Stuart,et al.  The atomic structure of the bluetongue virus core , 1998, Nature.

[22]  J. W. Campbell.  The practicality of using a three-dimensional fast Fourier transform in auto-indexing protein single-crystal oscillation images , 1998 .

[23]  Didier Nurizzo,et al.  An Integration Routine Based on Profile Fitting with Optimized Fitting Area for the Evaluation of Weak and/or Overlapped Two-Dimensional Laue or Monochromatic Patterns , 1998 .

[24]  Michael G. Rossmann,et al.  An Algorithm for Automatic Indexing of Oscillation Images using Fourier Analysis , 1997 .

[25]  M. Rossmann,et al.  Structural studies on human rhinovirus 14 drug-resistant compensation mutants. , 1995, Journal of molecular biology.

[26]  Wolfgang Kabsch,et al.  Automatic processing of rotation diffraction data from crystals of initially unknown symmetry and cell constants , 1993 .

[27]  Wolfgang Kabsch,et al.  Automatic indexing of rotation diffraction patterns , 1988 .

[28]  H. A. Levy,et al.  ANGLE CALCULATIONS FOR 3- AND 4-CIRCLE X-RAY AND NEUTRON DIFFRACTOMETERS. , 1967 .

[29]  S. Koch.  The Fundamentals of Crystallography , 2016 .

[30]  Randy J. Read,et al.  Evolving Methods for Macromolecular Crystallography , 2007 .

[31]  Victor H Hernandez,et al.  Nature Methods , 2007 .

[32]  G. Langlet,et al.  International Tables for Crystallography , 2002 .

[33]  J. Pflugrath,et al.  [19] Diffraction-data processing for electronic detectors: Theory and practice. , 1997, Methods in enzymology.

[34]  Z. Otwinowski,et al.  [20] Processing of X-ray diffraction data collected in oscillation mode. , 1997, Methods in enzymology.

[35]  D. Stuart,et al.  Methods used in the structure determination of foot-and-mouth disease virus. , 1993, Acta crystallographica. Section A, Foundations of crystallography.