Literature DB >> 27980508

Robust background modelling in DIALS.

James M Parkhurst1, Graeme Winter2, David G Waterman3, Luis Fuentes-Montero2, Richard J Gildea2, Garib N Murshudov4, Gwyndaf Evans2.   

Abstract

A method for estimating the background under each reflection during integration that is robust in the presence of pixel outliers is presented. The method uses a generalized linear model approach that is more appropriate for use with Poisson distributed data than traditional approaches to pixel outlier handling in integration programs. The algorithm is most applicable to data with a very low background level where assumptions of a normal distribution are no longer valid as an approximation to the Poisson distribution. It is shown that traditional methods can result in the systematic underestimation of background values. This then results in the reflection intensities being overestimated and gives rise to a change in the overall distribution of reflection intensities in a dataset such that too few weak reflections appear to be recorded. Statistical tests performed during data reduction may mistakenly attribute this to merohedral twinning in the crystal. Application of the robust generalized linear model algorithm is shown to correct for this bias.

Entities:  

Keywords:  background modelling; generalized linear models; integration; robust outlier rejection

Year:  2016        PMID: 27980508      PMCID: PMC5139990          DOI: 10.1107/S1600576716013595

Source DB:  PubMed          Journal:  J Appl Crystallogr        ISSN: 0021-8898            Impact factor:   3.304


  13 in total

1.  Integration of macromolecular diffraction data.

Authors:  A G Leslie
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  1999-10

2.  A statistic for local intensity differences: robustness to anisotropy and pseudo-centering and utility for detecting twinning.

Authors:  Jennifer E Padilla; Todd O Yeates
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2003-06-27

3.  Detecting and overcoming crystal twinning.

Authors:  T O Yeates
Journal:  Methods Enzymol       Date:  1997       Impact factor: 1.600

4.  Structure determination of an intercalating ruthenium dipyridophenazine complex which kinks DNA by semiintercalation of a tetraazaphenanthrene ligand.

Authors:  James P Hall; Kyra O'Sullivan; Abeer Naseer; Jayden A Smith; John M Kelly; Christine J Cardin
Journal:  Proc Natl Acad Sci U S A       Date:  2011-10-03       Impact factor: 11.205

5.  Integration, scaling, space-group assignment and post-refinement.

Authors:  Wolfgang Kabsch
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2010-01-22

Review 6.  Scaling and assessment of data quality.

Authors:  Philip Evans
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2005-12-14

7.  How good are my data and what is the resolution?

Authors:  Philip R Evans; Garib N Murshudov
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2013-06-13

8.  Optimal fine φ-slicing for single-photon-counting pixel detectors.

Authors:  Marcus Mueller; Meitian Wang; Clemens Schulze-Briese
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2011-12-09

9.  Overview of the CCP4 suite and current developments.

Authors:  Martyn D Winn; Charles C Ballard; Kevin D Cowtan; Eleanor J Dodson; Paul Emsley; Phil R Evans; Ronan M Keegan; Eugene B Krissinel; Andrew G W Leslie; Airlie McCoy; Stuart J McNicholas; Garib N Murshudov; Navraj S Pannu; Elizabeth A Potterton; Harold R Powell; Randy J Read; Alexei Vagin; Keith S Wilson
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2011-03-18

10.  Phaser crystallographic software.

Authors:  Airlie J McCoy; Ralf W Grosse-Kunstleve; Paul D Adams; Martyn D Winn; Laurent C Storoni; Randy J Read
Journal:  J Appl Crystallogr       Date:  2007-07-13       Impact factor: 3.304

View more
  18 in total

1.  Structure-Guided Engineering of the Homodimeric Mango-IV Fluorescence Turn-on Aptamer Yields an RNA FRET Pair.

Authors:  Robert J Trachman; Razvan Cojocaru; Di Wu; Grzegorz Piszczek; Michael Ryckelynck; Peter J Unrau; Adrian R Ferré-D'Amaré
Journal:  Structure       Date:  2020-05-07       Impact factor: 5.006

2.  An unexpected vestigial protein complex reveals the evolutionary origins of an s-triazine catabolic enzyme.

Authors:  Lygie Esquirol; Thomas S Peat; Matthew Wilding; Jian-Wei Liu; Nigel G French; Carol J Hartley; Hideki Onagi; Thomas Nebl; Christopher J Easton; Janet Newman; Colin Scott
Journal:  J Biol Chem       Date:  2018-03-09       Impact factor: 5.157

3.  Structure and functional reselection of the Mango-III fluorogenic RNA aptamer.

Authors:  Robert J Trachman; Alexis Autour; Sunny C Y Jeng; Amir Abdolahzadeh; Alessio Andreoni; Razvan Cojocaru; Ramil Garipov; Elena V Dolgosheina; Jay R Knutson; Michael Ryckelynck; Peter J Unrau; Adrian R Ferré-D'Amaré
Journal:  Nat Chem Biol       Date:  2019-04-15       Impact factor: 15.040

4.  Structure and Function of a Dual Reductase-Dehydratase Enzyme System Involved in p-Terphenyl Biosynthesis.

Authors:  Jonathan A Clinger; Yinan Zhang; Yang Liu; Mitchell D Miller; Ronnie E Hall; Steven G Van Lanen; George N Phillips; Jon S Thorson; Sherif I Elshahawi
Journal:  ACS Chem Biol       Date:  2021-11-11       Impact factor: 5.100

5.  From electron crystallography of 2D crystals to MicroED of 3D crystals.

Authors:  Michael W Martynowycz; Tamir Gonen
Journal:  Curr Opin Colloid Interface Sci       Date:  2018-01-31       Impact factor: 6.448

6.  AUSPEX: a graphical tool for X-ray diffraction data analysis.

Authors:  Andrea Thorn; James Parkhurst; Paul Emsley; Robert A Nicholls; Melanie Vollmar; Gwyndaf Evans; Garib N Murshudov
Journal:  Acta Crystallogr D Struct Biol       Date:  2017-08-08       Impact factor: 7.652

7.  Continuous diffraction of molecules and disordered molecular crystals.

Authors:  Henry N Chapman; Oleksandr M Yefanov; Kartik Ayyer; Thomas A White; Anton Barty; Andrew Morgan; Valerio Mariani; Dominik Oberthuer; Kanupriya Pande
Journal:  J Appl Crystallogr       Date:  2017-07-07       Impact factor: 3.304

8.  DIALS: implementation and evaluation of a new integration package.

Authors:  Graeme Winter; David G Waterman; James M Parkhurst; Aaron S Brewster; Richard J Gildea; Markus Gerstel; Luis Fuentes-Montero; Melanie Vollmar; Tara Michels-Clark; Iris D Young; Nicholas K Sauter; Gwyndaf Evans
Journal:  Acta Crystallogr D Struct Biol       Date:  2018-02-01       Impact factor: 7.652

9.  Automating tasks in protein structure determination with the clipper python module.

Authors:  Stuart McNicholas; Tristan Croll; Tom Burnley; Colin M Palmer; Soon Wen Hoh; Huw T Jenkins; Eleanor Dodson; Kevin Cowtan; Jon Agirre
Journal:  Protein Sci       Date:  2017-11-06       Impact factor: 6.725

10.  Background modelling of diffraction data in the presence of ice rings.

Authors:  James M Parkhurst; Andrea Thorn; Melanie Vollmar; Graeme Winter; David G Waterman; Luis Fuentes-Montero; Richard J Gildea; Garib N Murshudov; Gwyndaf Evans
Journal:  IUCrJ       Date:  2017-08-08       Impact factor: 4.769

View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.