Literature DB >> 24064406

Crystallographic model validation: from diagnosis to healing.

Jane S Richardson1, Michael G Prisant, David C Richardson.   

Abstract

Model validation has evolved from a passive final gatekeeping step to an ongoing diagnosis and healing process that enables significant improvement of accuracy. A recent phase of active development was spurred by the worldwide Protein Data Bank requiring data deposition and establishing Validation Task Force committees, by strong growth in high-quality reference data, by new speed and ease of computations, and by an upswing of interest in large molecular machines and structural ensembles. Progress includes automated correction methods, concise and user-friendly validation reports for referees and on the PDB websites, extension of error correction to RNA and error diagnosis to ligands, carbohydrates, and membrane proteins, and a good start on better methods for low resolution and for multiple conformations.
Copyright © 2013 Elsevier Ltd. All rights reserved.

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Year:  2013        PMID: 24064406      PMCID: PMC3805755          DOI: 10.1016/j.sbi.2013.06.004

Source DB:  PubMed          Journal:  Curr Opin Struct Biol        ISSN: 0959-440X            Impact factor:   6.809


  60 in total

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Journal:  Proteins       Date:  2000-08-15

2.  The Uppsala Electron-Density Server.

Authors:  Gerard J Kleywegt; Mark R Harris; Jin Yu Zou; Thomas C Taylor; Anders Wählby; T Alwyn Jones
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2004-11-26

3.  The backrub motion: how protein backbone shrugs when a sidechain dances.

Authors:  Ian W Davis; W Bryan Arendall; David C Richardson; Jane S Richardson
Journal:  Structure       Date:  2006-02       Impact factor: 5.006

4.  Inclusion of thermal motion in crystallographic structures by restrained molecular dynamics.

Authors:  P Gros; W F van Gunsteren; W G Hol
Journal:  Science       Date:  1990-09-07       Impact factor: 47.728

5.  Experimentally observed conformation-dependent geometry and hidden strain in proteins.

Authors:  P A Karplus
Journal:  Protein Sci       Date:  1996-07       Impact factor: 6.725

6.  Features and development of Coot.

Authors:  P Emsley; B Lohkamp; W G Scott; K Cowtan
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2010-03-24

7.  Improved crystallographic models through iterated local density-guided model deformation and reciprocal-space refinement.

Authors:  Thomas C Terwilliger; Randy J Read; Paul D Adams; Axel T Brunger; Pavel V Afonine; Ralf W Grosse-Kunstleve; Li-Wei Hung
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2012-06-19

8.  MolProbity: all-atom structure validation for macromolecular crystallography.

Authors:  Vincent B Chen; W Bryan Arendall; Jeffrey J Headd; Daniel A Keedy; Robert M Immormino; Gary J Kapral; Laura W Murray; Jane S Richardson; David C Richardson
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2009-12-21

9.  Correcting pervasive errors in RNA crystallography through enumerative structure prediction.

Authors:  Fang-Chieh Chou; Parin Sripakdeevong; Sergey M Dibrov; Thomas Hermann; Rhiju Das
Journal:  Nat Methods       Date:  2012-12-02       Impact factor: 28.547

10.  Glycoconjugate Data Bank: Structures--an annotated glycan structure database and N-glycan primary structure verification service.

Authors:  Taku Nakahara; Ryo Hashimoto; Hiroaki Nakagawa; Kenji Monde; Nobuaki Miura; Shin-Ichiro Nishimura
Journal:  Nucleic Acids Res       Date:  2007-10-11       Impact factor: 16.971

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  10 in total

1.  MolProbity: More and better reference data for improved all-atom structure validation.

Authors:  Christopher J Williams; Jeffrey J Headd; Nigel W Moriarty; Michael G Prisant; Lizbeth L Videau; Lindsay N Deis; Vishal Verma; Daniel A Keedy; Bradley J Hintze; Vincent B Chen; Swati Jain; Steven M Lewis; W Bryan Arendall; Jack Snoeyink; Paul D Adams; Simon C Lovell; Jane S Richardson; David C Richardson
Journal:  Protein Sci       Date:  2017-11-27       Impact factor: 6.725

2.  Molprobity's ultimate rotamer-library distributions for model validation.

Authors:  Bradley J Hintze; Steven M Lewis; Jane S Richardson; David C Richardson
Journal:  Proteins       Date:  2016-06-23

3.  Flexibility and Design: Conformational Heterogeneity along the Evolutionary Trajectory of a Redesigned Ubiquitin.

Authors:  Justin T Biel; Michael C Thompson; Christian N Cunningham; Jacob E Corn; James S Fraser
Journal:  Structure       Date:  2017-04-13       Impact factor: 5.006

4.  Enhancing Structure Prediction and Design of Soluble and Membrane Proteins with Explicit Solvent-Protein Interactions.

Authors:  Jason K Lai; Joaquin Ambia; Yumeng Wang; Patrick Barth
Journal:  Structure       Date:  2017-09-28       Impact factor: 5.006

5.  Assessment of detailed conformations suggests strategies for improving cryoEM models: Helix at lower resolution, ensembles, pre-refinement fixups, and validation at multi-residue length scale.

Authors:  Jane S Richardson; Christopher J Williams; Lizbeth L Videau; Vincent B Chen; David C Richardson
Journal:  J Struct Biol       Date:  2018-08-11       Impact factor: 2.867

6.  New tools provide a second look at HDV ribozyme structure, dynamics and cleavage.

Authors:  Gary J Kapral; Swati Jain; Jonas Noeske; Jennifer A Doudna; David C Richardson; Jane S Richardson
Journal:  Nucleic Acids Res       Date:  2014-10-17       Impact factor: 16.971

7.  Model validation: local diagnosis, correction and when to quit.

Authors:  Jane S Richardson; Christopher J Williams; Bradley J Hintze; Vincent B Chen; Michael G Prisant; Lizbeth L Videau; David C Richardson
Journal:  Acta Crystallogr D Struct Biol       Date:  2018-02-01       Impact factor: 7.652

8.  Joint-based description of protein structure: its application to the geometric characterization of membrane proteins.

Authors:  Jayaraman Thangappan; Sangwook Wu; Sun-Gu Lee
Journal:  Sci Rep       Date:  2017-04-21       Impact factor: 4.379

9.  Homology-based loop modeling yields more complete crystallographic protein structures.

Authors:  Bart van Beusekom; Krista Joosten; Maarten L Hekkelman; Robbie P Joosten; Anastassis Perrakis
Journal:  IUCrJ       Date:  2018-08-08       Impact factor: 4.769

10.  Identification and Unusual Properties of the Master Regulator FNR in the Extreme Acidophile Acidithiobacillus ferrooxidans.

Authors:  Héctor Osorio; Erin Mettert; Patricia Kiley; Mark Dopson; Eugenia Jedlicki; David S Holmes
Journal:  Front Microbiol       Date:  2019-07-19       Impact factor: 5.640

  10 in total

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