title: New methods for indexing multi-lattice diffraction data.
abstract: A new indexing method is presented which is capable of indexing multiple crystal lattices from narrow wedges of diffraction data. The method takes advantage of a simplification of Fourier transform-based methods that is applicable when the unit-cell dimensions are known a priori. The efficacy of this method is demonstrated with both semi-synthetic multi-lattice data and real multi-lattice data recorded from crystals of ∼1 µm in size, where it is shown that up to six lattices can be successfully indexed and subsequently integrated from a 1° wedge of data. Analysis is presented which shows that improvements in data-quality indicators can be obtained through accurate identification and rejection of overlapping reflections prior to scaling.
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.
authors.forename: Richard J
authors.initials: RJ
authors.lastname: Gildea
authors.affiliation: STFC Rutherford Appleton Laboratory, Didcot OX11 0QX, England.
authors.forename: David G
authors.initials: DG
authors.lastname: Waterman
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.
authors.forename: James M
authors.initials: JM
authors.lastname: Parkhurst
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.
authors.forename: Danny
authors.initials: D
authors.lastname: Axford
authors.affiliation: Division of Structural Biology, The Wellcome Trust Centre for Human Genetics, University of Oxford, Oxford OX3 7BN, England.
authors.forename: Geoff
authors.initials: G
authors.lastname: Sutton
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.
authors.forename: David I
authors.initials: DI
authors.lastname: Stuart
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
authors.forename: Nicholas K
authors.initials: NK
authors.lastname: Sauter
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.
authors.forename: Gwyndaf
authors.initials: G
authors.lastname: Evans
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.
authors.forename: Graeme
authors.initials: G
authors.lastname: Winter
mesh_terms: D000043:Abstracting and Indexing / Q000379:methods*; D000465:Algorithms; D018360:Crystallography, X-Ray / Q000379:methods*; D030562:Databases, Protein; D005583:Fourier Analysis; D011506:Proteins / Q000737:chemistry; D014961:X-Ray Diffraction
chemical_list: D011506:Proteins
keywords: indexing; multi-lattice data